# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_5a
_database_code_depnum_ccdc_archive 'CCDC 2310178'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H170 N14 Ni3'
_chemical_formula_sum            'C160 H170 N14 Ni3'
_chemical_formula_weight         2465.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C200 H200 N14 Ni3 Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   20.2235(11)
_cell_length_b                   30.1037(7)
_cell_length_c                   27.7552(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.649(4)
_cell_angle_gamma                90
_cell_volume                     16010.2(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14364
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      72.3910
_cell_measurement_theta_min      3.8150
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46636
_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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105696
_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      171(2)
_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    -81.00 -54.00   1.00    7.50    --  -34.73 -57.00-150.00   27
  2  ω    -52.00 -25.00   1.00    7.50    --  -34.73  77.00-150.00   27
  3  ω    -99.00 -40.00   1.00    7.50    --  -34.73 -57.00  60.00   59
  4  ω     -5.00  33.00   1.00    7.50    --  -34.73  77.00-150.00   38
  5  ω    -29.00  48.00   1.00    7.50    --   34.73 -57.00 -60.00   77
  6  ω     54.00  88.00   1.00    7.50    --   34.73-125.00  90.00   34
  7  ω     24.00  82.00   1.00    7.50    --   34.73-125.00-120.00   58
  8  ω    -29.00 104.00   1.00    7.50    --   34.73   0.00  90.00  133
  9  ω      1.00  74.00   1.00    7.50    --   34.73 -99.00 -90.00   73
 10  ω    -33.00  50.00   1.00    7.50    --   34.73 -57.00  90.00   83
 11  ω      6.00  49.00   1.00    7.50    --   34.73 -99.00  60.00   43
 12  ω     39.00 117.00   1.00   30.00    --  107.46 -45.00 120.00   78
 13  ω     40.00 123.00   1.00   30.00    --  107.46 -45.00 -60.00   83
 14  ω     42.00  97.00   1.00   30.00    --  107.46 -61.00-120.00   55
 15  ω     41.00  66.00   1.00   30.00    --  107.46 -45.00  30.00   25
 16  ω     62.00  96.00   1.00   30.00    --  107.46 -94.00 -30.00   34
 17  ω     43.00  91.00   1.00   30.00    --  107.46 -94.00-180.00   48
 18  ω     43.00  99.00   1.00   30.00    --  107.46 -30.00-180.00   56
 19  ω     46.00 113.00   1.00   30.00    --  107.46-111.00 -90.00   67
 20  ω     84.00 173.00   1.00   30.00    --  107.46  77.00  90.00   89
 21  ω    112.00 174.00   1.00   30.00    --  107.46  45.00  60.00   62
 22  ω     46.00 105.00   1.00   30.00    --  107.46 -61.00  30.00   59
 23  ω     88.00 124.00   1.00   30.00    --  107.46 -45.00  30.00   36
 24  ω     69.00 107.00   1.00   30.00    --  107.46 -94.00 120.00   38
 25  ω     72.00 177.00   1.00   30.00    --  107.46   0.00-150.00  105
 26  ω     37.00 112.00   1.00   30.00    --  107.46-111.00  60.00   75
;
_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      -0.0696515000
_diffrn_orient_matrix_UB_12      0.0250238000
_diffrn_orient_matrix_UB_13      -0.0105081000
_diffrn_orient_matrix_UB_21      -0.0058978000
_diffrn_orient_matrix_UB_22      -0.0168452000
_diffrn_orient_matrix_UB_23      0.0508768000
_diffrn_orient_matrix_UB_31      0.0396999000
_diffrn_orient_matrix_UB_32      0.0413581000
_diffrn_orient_matrix_UB_33      0.0270523000
_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                12329
_reflns_number_total             28255
_reflns_odcompleteness_completeness 99.92
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1724
_refine_ls_number_reflns         28255
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.1127
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3239
_refine_ls_wR_factor_ref         0.3921
_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
 C931-C929
 2.5 with sigma of 0.1
 C931-C129 = C929-C129
 1.5 with sigma of 0.02
 C930-C129
 1.5 with sigma of 0.02
 C930-C931
 2.5 with sigma of 0.02
 C929-C930
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C31, C32, C33, C34, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C129, C130, C131, C132, C929, C931
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C133, C134, C135, C136, C137, C138, C139, C140, C141, C142, C143, C144, C145,
 C146, C157, C158, C159, C160, C958, C959, C960
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C930
 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(C157) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C160) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C958) \\sim Ueq, Uanis(C959) \\sim Ueq,
Uanis(C960) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(C34A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 1
Uanis(C142) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C931) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C929) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C105) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C930) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C958)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C959)=Sof(H95D)=Sof(H95E)=
 Sof(H95F)=Sof(C960)=Sof(H96D)=Sof(H96E)=Sof(H96F)=1-FVAR(1)
 Sof(C158)=Sof(H15J)=Sof(H15K)=Sof(H15L)=Sof(C159)=Sof(H15M)=Sof(H15N)=
 Sof(H15O)=Sof(C160)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C929)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C930)=Sof(H93A)=Sof(H93B)=
 Sof(H93C)=Sof(C931)=Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(2)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(2)
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(3)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(3)
6.a Me refined with riding coordinates:
 C62(H62A,H62B,H62C), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C929(H92A,
 H92B,H92C), C930(H93A,H93B,H93C)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C13(H13), C17(H17), C18(H18),
 C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52),
  C54(H54), C65(H65), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79),
 C83(H83), C85(H85), C92(H92), C94(H94), C100(H100), C101(H101), C105(H105),
 C106(H106), C110(H110), C111(H111), C115(H115), C118(H118), C120(H120),
 C122(H122), C124(H124), C134(H134), C136(H136), C138(H138), C148(H148),
 C150(H150), C152(H152)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C), C97(H97A,
 H97B,H97C), C98(H98A,H98B,H98C), C126(H12A,H12B,H12C), C127(H12D,H12E,H12F),
 C128(H12G,H12H,H12I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,
 H14H,H14I), C144(H14J,H14K,H14L), C154(H15A,H15B,H15C), C155(H15D,H15E,H15F),
 C156(H15G,H15H,H15I), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I),
 C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,H16B,H16C), C32A(H32D,
 H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C931(H93D,H93E,H93F),
 C958(H95A,H95B,H95C), C959(H95D,H95E,H95F), C960(H96D,H96E,H96F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07553(6) 0.67628(3) 0.45117(3) 0.0650(3) Uani 1 1 d . . . . .
Ni2 Ni 0.49054(6) 0.62576(3) 0.73265(4) 0.0688(3) Uani 1 1 d . . . . .
Ni3 Ni 0.63904(7) 0.32119(3) 0.77248(4) 0.0713(3) Uani 1 1 d . . . . .
N1 N 0.0070(3) 0.67201(16) 0.38451(18) 0.0705(15) Uani 1 1 d . . . . .
N2 N 0.1211(3) 0.62399(15) 0.43618(18) 0.0691(15) Uani 1 1 d . . . . .
N3 N 0.1468(3) 0.68199(15) 0.51686(16) 0.0658(14) Uani 1 1 d . . . . .
N4 N 0.0275(3) 0.72744(16) 0.46647(17) 0.0700(15) Uani 1 1 d . . . . .
N5 N 0.3719(3) 0.69807(17) 0.6614(2) 0.0752(15) Uani 1 1 d . . . . .
N6 N 0.3973(3) 0.62145(17) 0.68686(18) 0.0706(15) Uani 1 1 d . . . . .
N7 N 0.4941(3) 0.56313(16) 0.74013(18) 0.0663(14) Uani 1 1 d . . . . .
N8 N 0.6157(3) 0.55126(18) 0.7915(2) 0.0808(17) Uani 1 1 d . . . . .
N9 N 0.5854(3) 0.62955(18) 0.7775(2) 0.0758(15) Uani 1 1 d . . . . .
N10 N 0.4848(3) 0.68814(16) 0.7258(2) 0.0708(15) Uani 1 1 d . . . . .
N11 N 0.5911(3) 0.33166(17) 0.70089(17) 0.0657(13) Uani 1 1 d . . . . .
N12 N 0.6443(4) 0.25912(17) 0.75760(19) 0.0803(18) Uani 1 1 d . . . . .
N13 N 0.6893(4) 0.31119(19) 0.84354(19) 0.090(2) Uani 1 1 d . . . . .
N14 N 0.6295(3) 0.38271(17) 0.78807(18) 0.0687(14) Uani 1 1 d . . . . .
C1 C -0.0565(4) 0.6938(2) 0.3680(2) 0.0699(17) Uani 1 1 d . . . . .
C2 C -0.0930(4) 0.6820(2) 0.3156(3) 0.082(2) Uani 1 1 d . . . . .
H2 H -0.137132 0.692905 0.295105 0.098 Uiso 1 1 calc R . . . .
C3 C -0.0527(4) 0.6530(2) 0.3014(2) 0.083(2) Uani 1 1 d . . . . .
H3 H -0.063267 0.639256 0.269037 0.099 Uiso 1 1 calc R . . . .
C4 C 0.0092(4) 0.6462(2) 0.3437(2) 0.0703(17) Uani 1 1 d . . . . .
C5 C 0.0579(4) 0.6137(2) 0.3450(2) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.1086(4) 0.6016(2) 0.3895(2) 0.0739(19) Uani 1 1 d . . . . .
C7 C 0.1558(4) 0.5651(2) 0.3953(3) 0.083(2) Uani 1 1 d . . . . .
H7 H 0.159044 0.545387 0.369419 0.100 Uiso 1 1 calc R . . . .
C8 C 0.1940(5) 0.5645(2) 0.4437(3) 0.090(2) Uani 1 1 d . . . . .
H8 H 0.228699 0.542973 0.459220 0.108 Uiso 1 1 calc R . . . .
C9 C 0.1752(4) 0.6008(2) 0.4691(2) 0.078(2) Uani 1 1 d . . . . .
C10 C 0.2068(4) 0.6120(2) 0.5185(3) 0.080(2) Uani 1 1 d . . . . .
H10 H 0.239062 0.591329 0.539201 0.096 Uiso 1 1 calc R . . . .
C11 C 0.1958(4) 0.65045(19) 0.5409(2) 0.0669(16) Uani 1 1 d . . . . .
C12 C 0.2378(4) 0.6665(2) 0.5908(2) 0.0710(18) Uani 1 1 d . . . . .
C13 C 0.2163(4) 0.7083(2) 0.5950(2) 0.0670(16) Uani 1 1 d . . . . .
H13 H 0.235443 0.727742 0.622915 0.080 Uiso 1 1 calc R . . . .
C14 C 0.1601(4) 0.71802(19) 0.5503(2) 0.0674(17) Uani 1 1 d . . . . .
C15 C 0.1163(4) 0.75455(19) 0.5440(2) 0.0675(17) Uani 1 1 d . . . . .
C16 C 0.0535(4) 0.7579(2) 0.5064(2) 0.0736(19) Uani 1 1 d . . . . .
C17 C 0.0032(4) 0.7917(2) 0.5016(3) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.009165 0.817885 0.521636 0.101 Uiso 1 1 calc R . . . .
C18 C -0.0551(4) 0.7801(2) 0.4632(2) 0.0746(19) Uani 1 1 d . . . . .
H18 H -0.098960 0.794744 0.453376 0.090 Uiso 1 1 calc R . . . .
C19 C -0.0375(4) 0.7424(2) 0.4411(2) 0.0642(15) Uani 1 1 d . . . . .
C20 C -0.0807(4) 0.7249(2) 0.3946(2) 0.0685(17) Uani 1 1 d . . . . .
C21 C 0.0497(4) 0.5872(2) 0.2977(2) 0.0721(17) Uani 1 1 d . . . . .
C22 C 0.0718(4) 0.6048(2) 0.2593(3) 0.0773(19) Uani 1 1 d . . . . .
H22 H 0.095498 0.632539 0.263818 0.093 Uiso 1 1 calc R . . . .
C23 C 0.0586(4) 0.5810(3) 0.2136(3) 0.084(2) Uani 1 1 d . . . . .
C24 C 0.0264(5) 0.5404(3) 0.2084(3) 0.096(3) Uani 1 1 d . . . . .
H24 H 0.017655 0.524442 0.177456 0.116 Uiso 1 1 calc R . . . .
C25 C 0.0058(5) 0.5218(3) 0.2480(3) 0.096(3) Uani 1 1 d . . . . .
C26 C 0.0182(5) 0.5461(2) 0.2913(3) 0.085(2) Uani 1 1 d . . . . .
H26 H 0.004426 0.534197 0.318353 0.102 Uiso 1 1 calc R . . . .
C27 C 0.0801(6) 0.6018(3) 0.1690(3) 0.111(3) Uani 1 1 d . . . . .
C28 C 0.0764(9) 0.5679(4) 0.1284(4) 0.162(6) Uani 1 1 d . . . . .
H28A H 0.117985 0.548889 0.139269 0.243 Uiso 1 1 calc GR . . . .
H28B H 0.074422 0.583020 0.096721 0.243 Uiso 1 1 calc GR . . . .
H28C H 0.034584 0.549545 0.122792 0.243 Uiso 1 1 calc GR . . . .
C29 C 0.0350(9) 0.6427(4) 0.1492(5) 0.174(7) Uani 1 1 d . . . . .
H29A H -0.014281 0.634858 0.141582 0.260 Uiso 1 1 calc GR . . . .
H29B H 0.043145 0.653370 0.118226 0.260 Uiso 1 1 calc GR . . . .
H29C H 0.047345 0.666079 0.175116 0.260 Uiso 1 1 calc GR . . . .
C30 C 0.1563(8) 0.6154(6) 0.1860(5) 0.182(7) Uani 1 1 d . . . . .
H30A H 0.167433 0.631844 0.218041 0.274 Uiso 1 1 calc GR . . . .
H30B H 0.165079 0.634279 0.159917 0.274 Uiso 1 1 calc GR . . . .
H30C H 0.185644 0.588772 0.190914 0.274 Uiso 1 1 calc GR . . . .
C31 C -0.0311(7) 0.4772(3) 0.2399(4) 0.114(3) Uani 1 1 d . U . . .
C35 C -0.1531(4) 0.7422(2) 0.3736(2) 0.0685(17) Uani 1 1 d . . . . .
C36 C -0.1716(4) 0.7731(2) 0.3339(2) 0.0682(16) Uani 1 1 d . . . . .
H36 H -0.136684 0.784433 0.321104 0.082 Uiso 1 1 calc R . . . .
C37 C -0.2402(4) 0.7876(2) 0.3129(2) 0.0772(19) Uani 1 1 d . . . . .
C38 C -0.2899(4) 0.7695(2) 0.3329(3) 0.0786(19) Uani 1 1 d . . . . .
H38 H -0.337351 0.778040 0.318376 0.094 Uiso 1 1 calc R . . . .
C39 C -0.2721(5) 0.7393(2) 0.3732(3) 0.083(2) Uani 1 1 d . . . . .
C40 C -0.2037(4) 0.7261(2) 0.3925(2) 0.0763(19) Uani 1 1 d . . . . .
H40 H -0.190936 0.705276 0.419607 0.092 Uiso 1 1 calc R . . . .
C41 C -0.2602(5) 0.8203(3) 0.2692(3) 0.088(2) Uani 1 1 d . . . . .
C42 C -0.1967(6) 0.8448(4) 0.2658(4) 0.129(4) Uani 1 1 d . . . . .
H42A H -0.171732 0.858053 0.298833 0.193 Uiso 1 1 calc GR . . . .
H42B H -0.211394 0.868308 0.240084 0.193 Uiso 1 1 calc GR . . . .
H42C H -0.165863 0.824021 0.256092 0.193 Uiso 1 1 calc GR . . . .
C43 C -0.2939(8) 0.7942(3) 0.2213(3) 0.146(5) Uani 1 1 d . . . . .
H43A H -0.258038 0.777705 0.211987 0.218 Uiso 1 1 calc GR . . . .
H43B H -0.317769 0.814646 0.193748 0.218 Uiso 1 1 calc GR . . . .
H43C H -0.327845 0.773337 0.227018 0.218 Uiso 1 1 calc GR . . . .
C44 C -0.3134(8) 0.8538(4) 0.2762(4) 0.156(6) Uani 1 1 d . . . . .
H44A H -0.357249 0.838459 0.273326 0.234 Uiso 1 1 calc GR . . . .
H44B H -0.321831 0.876756 0.249935 0.234 Uiso 1 1 calc GR . . . .
H44C H -0.295076 0.867551 0.309869 0.234 Uiso 1 1 calc GR . . . .
C45 C -0.3280(6) 0.7191(3) 0.3939(4) 0.106(3) Uani 1 1 d . . . . .
C46 C -0.3334(7) 0.6714(4) 0.3858(6) 0.156(5) Uani 1 1 d . . . . .
H46A H -0.359641 0.665205 0.350161 0.233 Uiso 1 1 calc GR . . . .
H46B H -0.357603 0.658140 0.407766 0.233 Uiso 1 1 calc GR . . . .
H46C H -0.286499 0.658573 0.394090 0.233 Uiso 1 1 calc GR . . . .
C47 C -0.3996(6) 0.7359(4) 0.3663(5) 0.131(4) Uani 1 1 d . . . . .
H47A H -0.398325 0.768239 0.362928 0.197 Uiso 1 1 calc GR . . . .
H47B H -0.431211 0.727976 0.385300 0.197 Uiso 1 1 calc GR . . . .
H47C H -0.416283 0.722366 0.332375 0.197 Uiso 1 1 calc GR . . . .
C48 C -0.3092(7) 0.7312(4) 0.4485(4) 0.139(4) Uani 1 1 d . . . . .
H48A H -0.259138 0.726379 0.465083 0.209 Uiso 1 1 calc GR . . . .
H48B H -0.335688 0.712583 0.464789 0.209 Uiso 1 1 calc GR . . . .
H48C H -0.320414 0.762495 0.451532 0.209 Uiso 1 1 calc GR . . . .
C49 C 0.1359(4) 0.7901(2) 0.5852(2) 0.0673(17) Uani 1 1 d . . . . .
C50 C 0.1939(4) 0.81795(19) 0.5919(2) 0.0709(18) Uani 1 1 d . . . . .
H50 H 0.223102 0.814032 0.571341 0.085 Uiso 1 1 calc R . . . .
C51 C 0.2089(4) 0.8514(2) 0.6288(2) 0.0745(19) Uani 1 1 d . . . . .
C52 C 0.1632(5) 0.8555(3) 0.6577(3) 0.091(2) Uani 1 1 d . . . . .
H52 H 0.172289 0.878675 0.682281 0.109 Uiso 1 1 calc R . . . .
C53 C 0.1071(5) 0.8288(3) 0.6532(3) 0.084(2) Uani 1 1 d . . . . .
C54 C 0.0948(4) 0.7960(2) 0.6156(3) 0.0794(19) Uani 1 1 d . . . . .
H54 H 0.056067 0.776722 0.611005 0.095 Uiso 1 1 calc R . . . .
C55 C 0.2678(5) 0.8830(3) 0.6360(3) 0.092(2) Uani 1 1 d . . . . .
C56 C 0.3112(6) 0.8713(3) 0.6031(4) 0.126(4) Uani 1 1 d . . . . .
H56A H 0.334430 0.842786 0.614062 0.189 Uiso 1 1 calc GR . . . .
H56B H 0.346402 0.894446 0.606046 0.189 Uiso 1 1 calc GR . . . .
H56C H 0.281187 0.869083 0.567599 0.189 Uiso 1 1 calc GR . . . .
C57 C 0.3158(6) 0.8823(3) 0.6905(4) 0.128(4) Uani 1 1 d . . . . .
H57A H 0.288836 0.888849 0.713403 0.193 Uiso 1 1 calc GR . . . .
H57B H 0.352417 0.904712 0.695024 0.193 Uiso 1 1 calc GR . . . .
H57C H 0.337157 0.852845 0.698457 0.193 Uiso 1 1 calc GR . . . .
C58 C 0.2416(6) 0.9309(3) 0.6221(4) 0.117(3) Uani 1 1 d . . . . .
H58A H 0.207216 0.931279 0.587943 0.176 Uiso 1 1 calc GR . . . .
H58B H 0.281009 0.950096 0.622817 0.176 Uiso 1 1 calc GR . . . .
H58C H 0.219806 0.941755 0.646733 0.176 Uiso 1 1 calc GR . . . .
C59 C 0.0567(6) 0.8356(3) 0.6835(3) 0.105(3) Uani 1 1 d . U . . .
C60 C 0.0451(9) 0.7950(5) 0.7078(5) 0.176(7) Uani 1 1 d . . . . .
H60A H 0.026228 0.772170 0.681862 0.263 Uiso 1 1 calc GR . . . .
H60B H 0.011866 0.800703 0.726144 0.263 Uiso 1 1 calc GR . . . .
H60C H 0.089435 0.784709 0.731737 0.263 Uiso 1 1 calc GR . . . .
C61 C 0.0797(9) 0.8716(6) 0.7230(6) 0.228(10) Uani 1 1 d . . . . .
H61A H 0.107461 0.858503 0.755524 0.343 Uiso 1 1 calc GR . . . .
H61B H 0.038647 0.886363 0.727063 0.343 Uiso 1 1 calc GR . . . .
H61C H 0.108112 0.893371 0.712155 0.343 Uiso 1 1 calc GR . . . .
C62 C -0.0108(8) 0.8540(6) 0.6473(6) 0.189(7) Uani 1 1 d . . . . .
H62A H -0.000912 0.881377 0.631730 0.283 Uiso 1 1 calc R . . . .
H62B H -0.031770 0.832100 0.620765 0.283 Uiso 1 1 calc R . . . .
H62C H -0.043189 0.860543 0.666174 0.283 Uiso 1 1 calc R . . . .
C63 C 0.3577(4) 0.6560(2) 0.6586(2) 0.0684(17) Uani 1 1 d . . . . .
C64 C 0.2911(4) 0.6391(2) 0.6268(2) 0.0710(18) Uani 1 1 d . . . . .
C65 C 0.2899(4) 0.5964(2) 0.6375(2) 0.0743(19) Uani 1 1 d . . . . .
H65 H 0.251892 0.576787 0.623284 0.089 Uiso 1 1 calc R . . . .
C66 C 0.3550(4) 0.5846(2) 0.6739(2) 0.0700(17) Uani 1 1 d . . . . .
C67 C 0.3749(4) 0.54215(19) 0.6927(2) 0.0675(17) Uani 1 1 d . . . . .
C68 C 0.4418(4) 0.53280(19) 0.7212(2) 0.0695(17) Uani 1 1 d . . . . .
C69 C 0.4672(4) 0.4878(2) 0.7360(2) 0.078(2) Uani 1 1 d . . . . .
H69 H 0.440275 0.461330 0.729102 0.094 Uiso 1 1 calc R . . . .
C70 C 0.5367(4) 0.4910(2) 0.7616(2) 0.0740(18) Uani 1 1 d . . . . .
C71 C 0.5535(4) 0.5381(2) 0.7667(2) 0.0724(18) Uani 1 1 d . . . . .
C72 C 0.6290(4) 0.5947(2) 0.7980(3) 0.082(2) Uani 1 1 d . . . . .
C73 C 0.6954(4) 0.6109(3) 0.8284(3) 0.093(2) Uani 1 1 d . . . . .
H73 H 0.734162 0.593655 0.847698 0.112 Uiso 1 1 calc R . . . .
C74 C 0.6927(4) 0.6552(3) 0.8246(3) 0.096(3) Uani 1 1 d . . . . .
H74 H 0.729971 0.675129 0.839739 0.115 Uiso 1 1 calc R . . . .
C75 C 0.6248(5) 0.6672(2) 0.7943(3) 0.086(2) Uani 1 1 d . . . . .
C76 C 0.6000(4) 0.7106(2) 0.7829(3) 0.085(2) Uani 1 1 d . . . . .
C77 C 0.5336(4) 0.7196(2) 0.7514(3) 0.080(2) Uani 1 1 d . . . . .
C78 C 0.5060(5) 0.7644(2) 0.7363(3) 0.089(2) Uani 1 1 d . . . . .
H78 H 0.528698 0.791478 0.749382 0.107 Uiso 1 1 calc R . . . .
C79 C 0.4439(5) 0.7605(2) 0.7013(3) 0.093(2) Uani 1 1 d . . . . .
H79 H 0.414131 0.784018 0.684365 0.112 Uiso 1 1 calc R . . . .
C80 C 0.4302(4) 0.7132(2) 0.6939(3) 0.080(2) Uani 1 1 d . . . . .
C81 C 0.3221(4) 0.5054(2) 0.6777(3) 0.079(2) Uani 1 1 d . . . . .
C82 C 0.3158(6) 0.4802(3) 0.6331(3) 0.103(3) Uani 1 1 d . . . . .
C83 C 0.2685(7) 0.4456(3) 0.6208(5) 0.130(4) Uani 1 1 d . . . . .
H83 H 0.263572 0.428689 0.590990 0.157 Uiso 1 1 calc R . . . .
C84 C 0.2272(6) 0.4350(3) 0.6521(6) 0.122(4) Uani 1 1 d . . . . .
C85 C 0.2343(6) 0.4599(3) 0.6926(5) 0.116(3) Uani 1 1 d . . . . .
H85 H 0.205031 0.453742 0.712546 0.139 Uiso 1 1 calc R . . . .
C86 C 0.2821(5) 0.4948(2) 0.7081(4) 0.097(3) Uani 1 1 d . . . . .
C87 C 0.3602(7) 0.4912(3) 0.6003(4) 0.134(4) Uani 1 1 d . . . . .
H87A H 0.351790 0.522025 0.588706 0.202 Uiso 1 1 calc GR . . . .
H87B H 0.348060 0.471284 0.570836 0.202 Uiso 1 1 calc GR . . . .
H87C H 0.409518 0.487350 0.620093 0.202 Uiso 1 1 calc GR . . . .
C88 C 0.1791(8) 0.3961(4) 0.6351(6) 0.172(6) Uani 1 1 d . . . . .
H88A H 0.201558 0.369373 0.653232 0.257 Uiso 1 1 calc GR . . . .
H88B H 0.168749 0.391765 0.598453 0.257 Uiso 1 1 calc GR . . . .
H88C H 0.135656 0.401742 0.642564 0.257 Uiso 1 1 calc GR . . . .
C89 C 0.2907(7) 0.5202(3) 0.7563(4) 0.123(4) Uani 1 1 d . . . . .
H89A H 0.335323 0.512268 0.781680 0.185 Uiso 1 1 calc GR . . . .
H89B H 0.252431 0.512738 0.769393 0.185 Uiso 1 1 calc GR . . . .
H89C H 0.289935 0.552125 0.749337 0.185 Uiso 1 1 calc GR . . . .
C90 C 0.6483(4) 0.7481(3) 0.8065(3) 0.090(2) Uani 1 1 d . . . . .
C91 C 0.6842(5) 0.7699(3) 0.7778(4) 0.099(3) Uani 1 1 d . . . . .
C92 C 0.7261(5) 0.8053(3) 0.7981(4) 0.101(3) Uani 1 1 d . . . . .
H92 H 0.751027 0.819420 0.778655 0.121 Uiso 1 1 calc R . . . .
C93 C 0.7332(5) 0.8209(3) 0.8457(5) 0.110(3) Uani 1 1 d . . . . .
C94 C 0.6957(5) 0.7992(3) 0.8736(4) 0.100(3) Uani 1 1 d . . . . .
H94 H 0.698521 0.809802 0.906416 0.120 Uiso 1 1 calc R . . . .
C95 C 0.6550(5) 0.7628(2) 0.8540(3) 0.091(2) Uani 1 1 d . . . . .
C96 C 0.6768(6) 0.7543(3) 0.7253(4) 0.120(3) Uani 1 1 d . . . . .
H96A H 0.688966 0.722722 0.726170 0.180 Uiso 1 1 calc GR . . . .
H96B H 0.708193 0.771430 0.711744 0.180 Uiso 1 1 calc GR . . . .
H96C H 0.628529 0.758519 0.703364 0.180 Uiso 1 1 calc GR . . . .
C97 C 0.7770(5) 0.8611(3) 0.8679(5) 0.123(4) Uani 1 1 d . . . . .
H97A H 0.787077 0.877752 0.840714 0.184 Uiso 1 1 calc GR . . . .
H97B H 0.820947 0.851556 0.892995 0.184 Uiso 1 1 calc GR . . . .
H97C H 0.751499 0.880217 0.884521 0.184 Uiso 1 1 calc GR . . . .
C98 C 0.6148(6) 0.7388(3) 0.8854(4) 0.108(3) Uani 1 1 d . . . . .
H98A H 0.564652 0.744040 0.869813 0.163 Uiso 1 1 calc GR . . . .
H98B H 0.630105 0.750407 0.920205 0.163 Uiso 1 1 calc GR . . . .
H98C H 0.624303 0.706891 0.885979 0.163 Uiso 1 1 calc GR . . . .
C99 C 0.5571(4) 0.3706(2) 0.6790(2) 0.0685(16) Uani 1 1 d . . . . .
C100 C 0.5287(4) 0.3662(2) 0.6251(2) 0.0754(18) Uani 1 1 d . . . . .
H100 H 0.502438 0.387797 0.601725 0.091 Uiso 1 1 calc R . . . .
C101 C 0.5469(4) 0.3247(2) 0.6138(2) 0.077(2) Uani 1 1 d . . . . .
H101 H 0.537412 0.312480 0.580736 0.093 Uiso 1 1 calc R . . . .
C102 C 0.5823(4) 0.3030(2) 0.6600(2) 0.0660(16) Uani 1 1 d . . . . .
C103 C 0.6017(4) 0.2589(2) 0.6642(2) 0.0682(16) Uani 1 1 d . . . . .
C104 C 0.6269(4) 0.2385(2) 0.7099(2) 0.0729(18) Uani 1 1 d . . . . .
C105 C 0.6406(5) 0.1917(2) 0.7169(3) 0.088(2) Uani 1 1 d . U . . .
H105 H 0.633390 0.170220 0.690704 0.106 Uiso 1 1 calc R . . . .
C106 C 0.6654(6) 0.1839(3) 0.7668(3) 0.115(3) Uani 1 1 d . U . . .
H106 H 0.677250 0.155677 0.782405 0.138 Uiso 1 1 calc R . . . .
C107 C 0.6710(5) 0.2254(2) 0.7928(3) 0.102(3) Uani 1 1 d . U . . .
C108 C 0.7058(7) 0.2312(3) 0.8436(3) 0.125(3) Uani 1 1 d . U . . .
C109 C 0.7135(7) 0.2715(3) 0.8670(3) 0.117(3) Uani 1 1 d . U . . .
C110 C 0.7543(6) 0.2780(3) 0.9197(3) 0.126(3) Uani 1 1 d . U . . .
H110 H 0.777213 0.255710 0.943342 0.151 Uiso 1 1 calc R . . . .
C111 C 0.7535(6) 0.3217(3) 0.9287(3) 0.109(3) Uani 1 1 d . U . . .
H111 H 0.775700 0.336047 0.960264 0.131 Uiso 1 1 calc R . . . .
C112 C 0.7133(5) 0.3429(2) 0.8824(2) 0.085(2) Uani 1 1 d . . . . .
C113 C 0.6993(4) 0.3865(2) 0.8783(2) 0.0749(19) Uani 1 1 d . . . . .
C114 C 0.6569(4) 0.4061(2) 0.8330(2) 0.0661(16) Uani 1 1 d . . . . .
C115 C 0.6309(4) 0.4501(2) 0.8304(2) 0.0718(17) Uani 1 1 d . . . . .
H115 H 0.643276 0.471914 0.856399 0.086 Uiso 1 1 calc R . . . .
C116 C 0.5843(4) 0.4545(2) 0.7823(2) 0.0711(17) Uani 1 1 d . . . . .
C117 C 0.5861(4) 0.4139(2) 0.7568(2) 0.0736(18) Uani 1 1 d . . . . .
C118 C 0.5526(4) 0.4080(2) 0.7056(2) 0.0722(18) Uani 1 1 d . . . . .
H118 H 0.524450 0.431656 0.687452 0.087 Uiso 1 1 calc R . . . .
C119 C 0.5877(4) 0.2327(2) 0.6168(3) 0.0780(19) Uani 1 1 d . . . . .
C120 C 0.6240(5) 0.2429(2) 0.5825(3) 0.086(2) Uani 1 1 d . . . . .
H120 H 0.659196 0.265183 0.590729 0.103 Uiso 1 1 calc R . . . .
C121 C 0.6078(5) 0.2200(3) 0.5358(3) 0.094(2) Uani 1 1 d . . . . .
C122 C 0.5582(6) 0.1867(3) 0.5261(3) 0.100(3) Uani 1 1 d . . . . .
H122 H 0.547586 0.171090 0.494751 0.120 Uiso 1 1 calc R . . . .
C123 C 0.5238(5) 0.1750(3) 0.5590(3) 0.088(2) Uani 1 1 d . . . . .
C124 C 0.5380(4) 0.1986(2) 0.6046(3) 0.0791(19) Uani 1 1 d . . . . .
H124 H 0.513575 0.191367 0.627591 0.095 Uiso 1 1 calc R . . . .
C125 C 0.6500(7) 0.2322(4) 0.4993(4) 0.114(3) Uani 1 1 d . . . . .
C126 C 0.7174(7) 0.2093(4) 0.5187(4) 0.131(4) Uani 1 1 d . . . . .
H12A H 0.737292 0.214418 0.555418 0.197 Uiso 1 1 calc GR . . . .
H12B H 0.749244 0.220855 0.501566 0.197 Uiso 1 1 calc GR . . . .
H12C H 0.710551 0.177364 0.512194 0.197 Uiso 1 1 calc GR . . . .
C127 C 0.6094(7) 0.2199(4) 0.4443(3) 0.136(4) Uani 1 1 d . . . . .
H12D H 0.624212 0.190550 0.436531 0.203 Uiso 1 1 calc GR . . . .
H12E H 0.618749 0.242022 0.421342 0.203 Uiso 1 1 calc GR . . . .
H12F H 0.559366 0.219442 0.439817 0.203 Uiso 1 1 calc GR . . . .
C128 C 0.6640(8) 0.2822(4) 0.4980(4) 0.148(5) Uani 1 1 d . . . . .
H12G H 0.619533 0.298010 0.484304 0.221 Uiso 1 1 calc GR . . . .
H12H H 0.693028 0.287762 0.476398 0.221 Uiso 1 1 calc GR . . . .
H12I H 0.688233 0.292721 0.532593 0.221 Uiso 1 1 calc GR . . . .
C129 C 0.4699(6) 0.1368(3) 0.5477(4) 0.104(3) Uani 1 1 d D U . . .
C133 C 0.7518(6) 0.1937(3) 0.8734(4) 0.114(3) Uani 1 1 d . U . . .
C134 C 0.8248(7) 0.1949(4) 0.8909(4) 0.130(3) Uani 1 1 d . U . . .
H134 H 0.846859 0.220230 0.882560 0.156 Uiso 1 1 calc R . . . .
C135 C 0.8675(8) 0.1618(4) 0.9197(5) 0.140(3) Uani 1 1 d . U . . .
C136 C 0.8277(8) 0.1238(4) 0.9333(5) 0.145(4) Uani 1 1 d . U . . .
H136 H 0.852658 0.099113 0.951673 0.174 Uiso 1 1 calc R . . . .
C137 C 0.7509(7) 0.1244(3) 0.9184(4) 0.125(3) Uani 1 1 d . U . . .
C138 C 0.7175(6) 0.1575(3) 0.8879(3) 0.103(2) Uani 1 1 d . U . . .
H138 H 0.667946 0.156540 0.875230 0.123 Uiso 1 1 calc R . . . .
C139 C 0.9391(8) 0.1662(4) 0.9431(5) 0.146(3) Uani 1 1 d . U . . .
C140 C 0.9657(8) 0.1700(6) 0.8964(5) 0.187(5) Uani 1 1 d . U . . .
H14A H 0.947875 0.144947 0.873416 0.281 Uiso 1 1 calc GR . . . .
H14B H 1.016799 0.169594 0.908068 0.281 Uiso 1 1 calc GR . . . .
H14C H 0.949012 0.197919 0.878469 0.281 Uiso 1 1 calc GR . . . .
C141 C 0.9775(9) 0.1289(5) 0.9782(6) 0.208(7) Uani 1 1 d . U . . .
H14D H 0.966609 0.100403 0.960277 0.312 Uiso 1 1 calc GR . . . .
H14E H 0.962505 0.128045 1.008491 0.312 Uiso 1 1 calc GR . . . .
H14F H 1.027872 0.134183 0.988455 0.312 Uiso 1 1 calc GR . . . .
C142 C 0.9580(8) 0.2109(4) 0.9739(5) 0.163(5) Uani 1 1 d . U . . .
H14G H 1.008693 0.215073 0.985482 0.244 Uiso 1 1 calc GR . . . .
H14H H 0.941351 0.209682 1.003390 0.244 Uiso 1 1 calc GR . . . .
H14I H 0.935579 0.235807 0.951988 0.244 Uiso 1 1 calc GR . . . .
C143 C 0.7266(9) 0.0852(4) 0.9308(5) 0.150(4) Uani 1 1 d . U . . .
C144 C 0.7658(10) 0.0501(5) 0.9648(7) 0.223(7) Uani 1 1 d . U . . .
H14J H 0.797614 0.035625 0.949502 0.334 Uiso 1 1 calc GR . . . .
H14K H 0.733157 0.028086 0.970224 0.334 Uiso 1 1 calc GR . . . .
H14L H 0.792764 0.063199 0.997554 0.334 Uiso 1 1 calc GR . . . .
C145 C 0.6801(12) 0.1131(7) 0.9612(9) 0.253(8) Uani 1 1 d . U . . .
H14M H 0.654508 0.092016 0.975545 0.380 Uiso 1 1 calc R . . . .
H14N H 0.711648 0.130787 0.988685 0.380 Uiso 1 1 calc R . . . .
H14O H 0.646947 0.132837 0.937218 0.380 Uiso 1 1 calc R . . . .
C146 C 0.6551(10) 0.0674(6) 0.8907(7) 0.230(8) Uani 1 1 d . U . . .
H14P H 0.641961 0.039260 0.902779 0.345 Uiso 1 1 calc R . . . .
H14Q H 0.618120 0.089388 0.887346 0.345 Uiso 1 1 calc R . . . .
H14R H 0.661700 0.062909 0.857569 0.345 Uiso 1 1 calc R . . . .
C147 C 0.7201(4) 0.4144(2) 0.9255(2) 0.0712(17) Uani 1 1 d . . . . .
C148 C 0.6942(4) 0.4042(2) 0.9645(2) 0.0760(18) Uani 1 1 d . . . . .
H148 H 0.662517 0.380190 0.960437 0.091 Uiso 1 1 calc R . . . .
C149 C 0.7135(4) 0.4285(2) 1.0098(3) 0.0771(19) Uani 1 1 d . . . . .
C150 C 0.7562(4) 0.4647(2) 1.0134(2) 0.0771(19) Uani 1 1 d . . . . .
H150 H 0.767015 0.482591 1.043130 0.093 Uiso 1 1 calc R . . . .
C151 C 0.7847(4) 0.4766(2) 0.9748(3) 0.080(2) Uani 1 1 d . . . . .
C152 C 0.7658(4) 0.4509(2) 0.9307(2) 0.078(2) Uani 1 1 d . . . . .
H152 H 0.783835 0.457987 0.903947 0.093 Uiso 1 1 calc R . . . .
C153 C 0.6837(5) 0.4145(3) 1.0524(3) 0.088(2) Uani 1 1 d . . . . .
C154 C 0.7134(6) 0.3680(3) 1.0712(3) 0.100(3) Uani 1 1 d . . . . .
H15A H 0.703350 0.347588 1.042273 0.151 Uiso 1 1 calc GR . . . .
H15B H 0.691683 0.356851 1.095757 0.151 Uiso 1 1 calc GR . . . .
H15C H 0.764015 0.370098 1.087622 0.151 Uiso 1 1 calc GR . . . .
C155 C 0.6051(6) 0.4109(3) 1.0323(4) 0.111(3) Uani 1 1 d . . . . .
H15D H 0.585048 0.439779 1.019116 0.166 Uiso 1 1 calc GR . . . .
H15E H 0.587564 0.401667 1.059863 0.166 Uiso 1 1 calc GR . . . .
H15F H 0.591614 0.388801 1.004931 0.166 Uiso 1 1 calc GR . . . .
C156 C 0.7044(6) 0.4464(3) 1.0969(3) 0.107(3) Uani 1 1 d . . . . .
H15G H 0.754858 0.444386 1.114140 0.161 Uiso 1 1 calc GR . . . .
H15H H 0.679586 0.438601 1.120783 0.161 Uiso 1 1 calc GR . . . .
H15I H 0.692278 0.476763 1.084567 0.161 Uiso 1 1 calc GR . . . .
C157 C 0.8291(6) 0.5178(3) 0.9795(3) 0.095(2) Uani 1 1 d . U . . .
C32 C 0.0264(17) 0.4402(7) 0.2325(12) 0.147(9) Uani 0.51(3) 1 d . U P A 1
H32A H 0.027145 0.441313 0.197379 0.221 Uiso 0.51(3) 1 calc GR . P A 1
H32B H 0.012859 0.410380 0.239894 0.221 Uiso 0.51(3) 1 calc GR . P A 1
H32C H 0.072876 0.447304 0.255841 0.221 Uiso 0.51(3) 1 calc GR . P A 1
C33 C -0.0966(13) 0.4754(8) 0.1925(9) 0.116(8) Uani 0.51(3) 1 d . U P A 1
H33A H -0.137670 0.483642 0.202037 0.174 Uiso 0.51(3) 1 calc GR . P A 1
H33B H -0.102590 0.445227 0.178556 0.174 Uiso 0.51(3) 1 calc GR . P A 1
H33C H -0.091274 0.496219 0.166884 0.174 Uiso 0.51(3) 1 calc GR . P A 1
C34 C -0.0576(15) 0.4650(8) 0.2871(10) 0.134(8) Uani 0.51(3) 1 d . U P A 1
H34A H -0.022199 0.446973 0.311652 0.201 Uiso 0.51(3) 1 calc GR . P A 1
H34B H -0.101332 0.448180 0.274824 0.201 Uiso 0.51(3) 1 calc GR . P A 1
H34C H -0.065509 0.492391 0.303506 0.201 Uiso 0.51(3) 1 calc GR . P A 1
C130 C 0.4050(8) 0.1508(5) 0.5555(6) 0.117(4) Uani 0.718(13) 1 d . U P B 1
H13A H 0.413912 0.157721 0.591565 0.175 Uiso 0.718(13) 1 calc GR . P B 1
H13B H 0.370563 0.126865 0.545286 0.175 Uiso 0.718(13) 1 calc GR . P B 1
H13C H 0.387047 0.177333 0.535026 0.175 Uiso 0.718(13) 1 calc GR . P B 1
C131 C 0.4996(8) 0.1006(4) 0.5890(5) 0.109(4) Uani 0.718(13) 1 d . U P B 1
H13D H 0.542693 0.088467 0.585429 0.163 Uiso 0.718(13) 1 calc GR . P B 1
H13E H 0.465212 0.076769 0.584760 0.163 Uiso 0.718(13) 1 calc GR . P B 1
H13F H 0.509445 0.113905 0.622809 0.163 Uiso 0.718(13) 1 calc GR . P B 1
C132 C 0.4563(8) 0.1172(5) 0.4984(5) 0.113(4) Uani 0.718(13) 1 d . U P B 1
H13G H 0.413923 0.130225 0.474784 0.169 Uiso 0.718(13) 1 calc GR . P B 1
H13H H 0.449941 0.085073 0.500721 0.169 Uiso 0.718(13) 1 calc GR . P B 1
H13I H 0.495857 0.122838 0.486084 0.169 Uiso 0.718(13) 1 calc GR . P B 1
C158 C 0.7726(11) 0.5571(5) 0.9723(7) 0.111(5) Uani 0.580(16) 1 d . U P C 1
H15J H 0.738135 0.555163 0.938328 0.167 Uiso 0.580(16) 1 calc GR . P C 1
H15K H 0.796349 0.585910 0.976328 0.167 Uiso 0.580(16) 1 calc GR . P C 1
H15L H 0.749083 0.554111 0.998028 0.167 Uiso 0.580(16) 1 calc GR . P C 1
C159 C 0.8861(11) 0.5192(6) 1.0300(7) 0.109(5) Uani 0.580(16) 1 d . U P C 1
H15M H 0.867328 0.509993 1.056877 0.164 Uiso 0.580(16) 1 calc GR . P C 1
H15N H 0.904352 0.549564 1.036707 0.164 Uiso 0.580(16) 1 calc GR . P C 1
H15O H 0.923846 0.499063 1.029284 0.164 Uiso 0.580(16) 1 calc GR . P C 1
C160 C 0.8617(14) 0.5182(8) 0.9377(8) 0.146(8) Uani 0.580(16) 1 d . U P C 1
H16A H 0.874448 0.487808 0.931504 0.219 Uiso 0.580(16) 1 calc GR . P C 1
H16B H 0.903626 0.536827 0.947900 0.219 Uiso 0.580(16) 1 calc GR . P C 1
H16C H 0.828257 0.530131 0.906584 0.219 Uiso 0.580(16) 1 calc GR . P C 1
C32A C -0.043(3) 0.4611(13) 0.1862(13) 0.24(2) Uani 0.49(3) 1 d . U P A 2
H32D H -0.041497 0.486380 0.164434 0.354 Uiso 0.49(3) 1 calc GR . P A 2
H32E H -0.089187 0.446880 0.173449 0.354 Uiso 0.49(3) 1 calc GR . P A 2
H32F H -0.007020 0.439585 0.185957 0.354 Uiso 0.49(3) 1 calc GR . P A 2
C33A C -0.0952(17) 0.4811(9) 0.2502(14) 0.149(15) Uani 0.49(3) 1 d . U P A 2
H33D H -0.099051 0.511074 0.262849 0.223 Uiso 0.49(3) 1 calc GR . P A 2
H33E H -0.096630 0.459201 0.275915 0.223 Uiso 0.49(3) 1 calc GR . P A 2
H33F H -0.134034 0.475840 0.218909 0.223 Uiso 0.49(3) 1 calc GR . P A 2
C34A C 0.0202(19) 0.4491(9) 0.270(2) 0.190(19) Uani 0.49(3) 1 d . U P A 2
H34D H 0.052924 0.466224 0.297312 0.284 Uiso 0.49(3) 1 calc GR . P A 2
H34E H 0.045495 0.435238 0.249011 0.284 Uiso 0.49(3) 1 calc GR . P A 2
H34F H -0.001514 0.425908 0.284629 0.284 Uiso 0.49(3) 1 calc GR . P A 2
C929 C 0.4123(17) 0.1514(12) 0.4999(9) 0.125(11) Uani 0.282(13) 1 d D U P B 2
H92A H 0.390079 0.178369 0.507151 0.188 Uiso 0.282(13) 1 calc R . P B 2
H92B H 0.432433 0.157482 0.472789 0.188 Uiso 0.282(13) 1 calc R . P B 2
H92C H 0.377443 0.127728 0.488991 0.188 Uiso 0.282(13) 1 calc R . P B 2
C930 C 0.4387(18) 0.1268(11) 0.5897(10) 0.115(12) Uani 0.282(13) 1 d D U P B 2
H93A H 0.417487 0.153887 0.597908 0.173 Uiso 0.282(13) 1 calc R . P B 2
H93B H 0.402999 0.103726 0.578266 0.173 Uiso 0.282(13) 1 calc R . P B 2
H93C H 0.475580 0.116535 0.620091 0.173 Uiso 0.282(13) 1 calc R . P B 2
C931 C 0.5025(17) 0.0955(8) 0.5350(12) 0.114(10) Uani 0.282(13) 1 d D U P B 2
H93D H 0.519660 0.101580 0.506358 0.171 Uiso 0.282(13) 1 calc GR . P B 2
H93E H 0.467609 0.071760 0.525648 0.171 Uiso 0.282(13) 1 calc GR . P B 2
H93F H 0.541511 0.086331 0.564585 0.171 Uiso 0.282(13) 1 calc GR . P B 2
C958 C 0.9119(14) 0.5024(10) 0.9844(11) 0.127(8) Uani 0.420(16) 1 d . U P C 2
H95A H 0.917938 0.470682 0.992267 0.191 Uiso 0.420(16) 1 calc GR . P C 2
H95B H 0.945069 0.519519 1.011549 0.191 Uiso 0.420(16) 1 calc GR . P C 2
H95C H 0.920288 0.508276 0.952080 0.191 Uiso 0.420(16) 1 calc GR . P C 2
C959 C 0.8501(17) 0.5413(10) 1.0303(10) 0.126(8) Uani 0.420(16) 1 d . U P C 2
H95D H 0.821391 0.567925 1.027770 0.189 Uiso 0.420(16) 1 calc GR . P C 2
H95E H 0.899397 0.549775 1.039875 0.189 Uiso 0.420(16) 1 calc GR . P C 2
H95F H 0.843131 0.521305 1.056127 0.189 Uiso 0.420(16) 1 calc GR . P C 2
C960 C 0.8047(16) 0.5511(8) 0.9396(12) 0.123(9) Uani 0.420(16) 1 d . U P C 2
H96D H 0.790258 0.536430 0.906352 0.185 Uiso 0.420(16) 1 calc GR . P C 2
H96E H 0.842533 0.572060 0.941525 0.185 Uiso 0.420(16) 1 calc GR . P C 2
H96F H 0.764992 0.567118 0.944196 0.185 Uiso 0.420(16) 1 calc GR . P C 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 1.929(5) . ?
Ni1 N2 1.935(5) . ?
Ni1 N3 1.936(4) . ?
Ni1 N4 1.939(6) . ?
Ni2 N6 1.912(5) . ?
Ni2 N7 1.896(5) . ?
Ni2 N9 1.928(6) . ?
Ni2 N10 1.887(5) . ?
Ni3 N11 1.938(4) . ?
Ni3 N12 1.924(5) . ?
Ni3 N13 1.932(5) . ?
Ni3 N14 1.926(5) . ?
N1 C1 1.383(9) . ?
N1 C4 1.386(8) . ?
N2 C6 1.410(8) . ?
N2 C9 1.371(8) . ?
N3 C11 1.381(8) . ?
N3 C14 1.396(7) . ?
N4 C16 1.404(7) . ?
N4 C19 1.355(8) . ?
N5 C63 1.296(8) . ?
N5 C80 1.315(9) . ?
N6 C63 1.391(7) . ?
N6 C66 1.376(8) . ?
N7 C68 1.368(8) . ?
N7 C71 1.410(8) . ?
N8 C71 1.289(9) . ?
N8 C72 1.335(9) . ?
N9 C72 1.372(9) . ?
N9 C75 1.378(9) . ?
N10 C77 1.389(9) . ?
N10 C80 1.396(8) . ?
N11 C99 1.396(7) . ?
N11 C102 1.390(8) . ?
N12 C104 1.400(8) . ?
N12 C107 1.391(8) . ?
N13 C109 1.375(9) . ?
N13 C112 1.405(9) . ?
N14 C114 1.386(8) . ?
N14 C117 1.384(8) . ?
C1 C2 1.449(8) . ?
C1 C20 1.376(9) . ?
C2 C3 1.337(11) . ?
C3 C4 1.431(9) . ?
C4 C5 1.378(10) . ?
C5 C6 1.380(9) . ?
C5 C21 1.498(9) . ?
C6 C7 1.430(10) . ?
C7 C8 1.320(10) . ?
C8 C9 1.418(10) . ?
C9 C10 1.356(9) . ?
C10 C11 1.366(9) . ?
C11 C12 1.457(8) . ?
C12 C13 1.347(9) . ?
C12 C64 1.466(8) . ?
C13 C14 1.421(8) . ?
C14 C15 1.387(9) . ?
C15 C16 1.366(9) . ?
C15 C49 1.522(8) . ?
C16 C17 1.415(10) . ?
C17 C18 1.358(9) . ?
C18 C19 1.387(9) . ?
C19 C20 1.410(8) . ?
C20 C35 1.487(9) . ?
C21 C22 1.387(11) . ?
C21 C26 1.377(10) . ?
C22 C23 1.408(9) . ?
C23 C24 1.371(12) . ?
C23 C27 1.566(13) . ?
C24 C25 1.410(13) . ?
C25 C26 1.360(10) . ?
C25 C31 1.519(12) . ?
C27 C28 1.506(12) . ?
C27 C29 1.525(14) . ?
C27 C30 1.517(16) . ?
C31 C32 1.67(3) . ?
C31 C33 1.54(2) . ?
C31 C34 1.61(3) . ?
C31 C32A 1.51(3) . ?
C31 C33A 1.42(3) . ?
C31 C34A 1.39(3) . ?
C35 C36 1.399(8) . ?
C35 C40 1.377(11) . ?
C36 C37 1.393(10) . ?
C37 C38 1.402(11) . ?
C37 C41 1.513(9) . ?
C38 C39 1.396(10) . ?
C39 C40 1.373(11) . ?
C39 C45 1.547(14) . ?
C41 C42 1.512(14) . ?
C41 C43 1.506(11) . ?
C41 C44 1.531(13) . ?
C45 C46 1.454(14) . ?
C45 C47 1.494(14) . ?
C45 C48 1.482(14) . ?
C49 C50 1.406(10) . ?
C49 C54 1.373(11) . ?
C50 C51 1.399(8) . ?
C51 C52 1.410(12) . ?
C51 C55 1.488(12) . ?
C52 C53 1.364(12) . ?
C53 C54 1.401(9) . ?
C53 C59 1.529(13) . ?
C55 C56 1.497(15) . ?
C55 C57 1.516(11) . ?
C55 C58 1.541(11) . ?
C59 C60 1.449(15) . ?
C59 C61 1.505(13) . ?
C59 C62 1.517(15) . ?
C63 C64 1.447(9) . ?
C64 C65 1.320(9) . ?
C65 C66 1.423(9) . ?
C66 C67 1.391(8) . ?
C67 C68 1.361(9) . ?
C67 C81 1.501(10) . ?
C68 C69 1.460(8) . ?
C69 C70 1.359(10) . ?
C70 C71 1.454(9) . ?
C70 C116 1.452(9) . ?
C72 C73 1.426(11) . ?
C73 C74 1.337(11) . ?
C74 C75 1.408(11) . ?
C75 C76 1.398(10) . ?
C76 C77 1.375(10) . ?
C76 C90 1.498(10) . ?
C77 C78 1.467(9) . ?
C78 C79 1.325(11) . ?
C79 C80 1.451(10) . ?
C81 C82 1.422(11) . ?
C81 C86 1.380(13) . ?
C82 C83 1.380(14) . ?
C82 C87 1.506(16) . ?
C83 C84 1.422(18) . ?
C84 C85 1.319(16) . ?
C84 C88 1.498(14) . ?
C85 C86 1.398(12) . ?
C86 C89 1.503(13) . ?
C90 C91 1.402(13) . ?
C90 C95 1.356(12) . ?
C91 C92 1.366(11) . ?
C91 C96 1.492(14) . ?
C92 C93 1.365(15) . ?
C93 C94 1.406(15) . ?
C93 C97 1.512(12) . ?
C94 C95 1.372(11) . ?
C95 C98 1.547(14) . ?
C99 C100 1.429(8) . ?
C99 C118 1.364(9) . ?
C100 C101 1.369(9) . ?
C101 C102 1.412(8) . ?
C102 C103 1.380(9) . ?
C103 C104 1.354(9) . ?
C103 C119 1.481(9) . ?
C104 C105 1.436(9) . ?
C105 C106 1.335(11) . ?
C106 C107 1.428(11) . ?
C107 C108 1.371(11) . ?
C108 C109 1.361(12) . ?
C108 C133 1.527(12) . ?
C109 C110 1.444(11) . ?
C110 C111 1.339(12) . ?
C111 C112 1.434(9) . ?
C112 C113 1.339(9) . ?
C113 C114 1.406(8) . ?
C113 C147 1.499(9) . ?
C114 C115 1.415(9) . ?
C115 C116 1.373(9) . ?
C116 C117 1.419(9) . ?
C117 C118 1.376(9) . ?
C119 C120 1.411(12) . ?
C119 C124 1.400(10) . ?
C120 C121 1.413(10) . ?
C121 C122 1.382(12) . ?
C121 C125 1.562(14) . ?
C122 C123 1.360(13) . ?
C123 C124 1.397(10) . ?
C123 C129 1.547(12) . ?
C125 C126 1.467(15) . ?
C125 C127 1.529(13) . ?
C125 C128 1.535(14) . ?
C129 C130 1.459(18) . ?
C129 C131 1.555(15) . ?
C129 C132 1.433(15) . ?
C129 C929 1.523(17) . ?
C129 C930 1.523(17) . ?
C129 C931 1.500(16) . ?
C133 C134 1.399(15) . ?
C133 C138 1.418(14) . ?
C134 C135 1.392(15) . ?
C135 C136 1.513(18) . ?
C135 C139 1.391(18) . ?
C136 C137 1.474(17) . ?
C137 C138 1.342(12) . ?
C137 C143 1.365(16) . ?
C139 C140 1.56(2) . ?
C139 C141 1.527(17) . ?
C139 C142 1.575(16) . ?
C143 C144 1.468(16) . ?
C143 C145 1.68(2) . ?
C143 C146 1.607(18) . ?
C147 C148 1.378(10) . ?
C147 C152 1.413(11) . ?
C148 C149 1.399(9) . ?
C149 C150 1.373(10) . ?
C149 C153 1.546(11) . ?
C150 C151 1.415(11) . ?
C151 C152 1.394(9) . ?
C151 C157 1.514(11) . ?
C153 C154 1.548(11) . ?
C153 C155 1.512(13) . ?
C153 C156 1.514(10) . ?
C157 C158 1.612(19) . ?
C157 C159 1.504(19) . ?
C157 C160 1.51(2) . ?
C157 C958 1.70(3) . ?
C157 C959 1.51(3) . ?
C157 C960 1.46(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 N2 89.1(2) . . ?
N1 Ni1 N3 177.6(3) . . ?
N1 Ni1 N4 90.4(2) . . ?
N2 Ni1 N3 90.7(2) . . ?
N2 Ni1 N4 178.1(3) . . ?
N3 Ni1 N4 89.8(2) . . ?
N6 Ni2 N9 178.5(3) . . ?
N7 Ni2 N6 90.0(2) . . ?
N7 Ni2 N9 89.6(2) . . ?
N10 Ni2 N6 89.2(2) . . ?
N10 Ni2 N7 178.4(3) . . ?
N10 Ni2 N9 91.3(2) . . ?
N12 Ni3 N11 89.0(2) . . ?
N12 Ni3 N13 91.2(2) . . ?
N12 Ni3 N14 177.1(3) . . ?
N13 Ni3 N11 178.3(3) . . ?
N14 Ni3 N11 91.2(2) . . ?
N14 Ni3 N13 88.8(2) . . ?
C1 N1 Ni1 126.3(4) . . ?
C1 N1 C4 105.4(5) . . ?
C4 N1 Ni1 128.3(5) . . ?
C6 N2 Ni1 129.0(4) . . ?
C9 N2 Ni1 127.1(4) . . ?
C9 N2 C6 103.8(5) . . ?
C11 N3 Ni1 126.7(4) . . ?
C11 N3 C14 104.9(5) . . ?
C14 N3 Ni1 128.4(4) . . ?
C16 N4 Ni1 127.2(5) . . ?
C19 N4 Ni1 128.4(4) . . ?
C19 N4 C16 104.4(5) . . ?
C63 N5 C80 120.9(5) . . ?
C63 N6 Ni2 126.2(5) . . ?
C66 N6 Ni2 128.8(4) . . ?
C66 N6 C63 104.9(5) . . ?
C68 N7 Ni2 128.6(4) . . ?
C68 N7 C71 105.5(5) . . ?
C71 N7 Ni2 125.9(4) . . ?
C71 N8 C72 119.6(6) . . ?
C72 N9 Ni2 126.7(5) . . ?
C72 N9 C75 105.3(6) . . ?
C75 N9 Ni2 128.0(5) . . ?
C77 N10 Ni2 128.1(4) . . ?
C77 N10 C80 104.1(5) . . ?
C80 N10 Ni2 127.8(4) . . ?
C99 N11 Ni3 126.7(4) . . ?
C102 N11 Ni3 128.9(4) . . ?
C102 N11 C99 104.4(5) . . ?
C104 N12 Ni3 128.2(4) . . ?
C107 N12 Ni3 126.4(5) . . ?
C107 N12 C104 105.3(6) . . ?
C109 N13 Ni3 127.7(5) . . ?
C109 N13 C112 104.1(6) . . ?
C112 N13 Ni3 128.1(4) . . ?
C114 N14 Ni3 130.7(4) . . ?
C117 N14 Ni3 126.9(4) . . ?
C117 N14 C114 102.1(5) . . ?
N1 C1 C2 109.7(6) . . ?
C20 C1 N1 126.6(5) . . ?
C20 C1 C2 123.4(6) . . ?
C3 C2 C1 106.9(6) . . ?
C2 C3 C4 108.0(6) . . ?
N1 C4 C3 109.9(6) . . ?
C5 C4 N1 125.9(6) . . ?
C5 C4 C3 123.5(6) . . ?
C4 C5 C6 122.0(6) . . ?
C4 C5 C21 118.5(6) . . ?
C6 C5 C21 119.1(6) . . ?
N2 C6 C7 110.3(5) . . ?
C5 C6 N2 124.1(6) . . ?
C5 C6 C7 125.6(6) . . ?
C8 C7 C6 106.1(6) . . ?
C7 C8 C9 109.4(6) . . ?
N2 C9 C8 110.2(6) . . ?
C10 C9 N2 124.4(6) . . ?
C10 C9 C8 125.4(6) . . ?
C9 C10 C11 125.3(6) . . ?
N3 C11 C12 110.0(5) . . ?
C10 C11 N3 124.0(5) . . ?
C10 C11 C12 125.7(6) . . ?
C11 C12 C64 122.6(5) . . ?
C13 C12 C11 106.6(5) . . ?
C13 C12 C64 130.8(6) . . ?
C12 C13 C14 108.0(5) . . ?
N3 C14 C13 110.5(5) . . ?
C15 C14 N3 123.5(6) . . ?
C15 C14 C13 125.1(6) . . ?
C14 C15 C49 117.4(5) . . ?
C16 C15 C14 123.7(6) . . ?
C16 C15 C49 118.5(6) . . ?
N4 C16 C17 108.6(6) . . ?
C15 C16 N4 125.2(6) . . ?
C15 C16 C17 126.1(6) . . ?
C18 C17 C16 107.8(6) . . ?
C17 C18 C19 106.1(6) . . ?
N4 C19 C18 112.7(5) . . ?
N4 C19 C20 124.4(6) . . ?
C18 C19 C20 122.6(6) . . ?
C1 C20 C19 121.6(6) . . ?
C1 C20 C35 120.2(5) . . ?
C19 C20 C35 118.2(6) . . ?
C22 C21 C5 119.7(6) . . ?
C26 C21 C5 120.6(7) . . ?
C26 C21 C22 119.6(6) . . ?
C21 C22 C23 118.9(7) . . ?
C22 C23 C27 119.2(7) . . ?
C24 C23 C22 119.7(8) . . ?
C24 C23 C27 121.1(7) . . ?
C23 C24 C25 121.4(7) . . ?
C24 C25 C31 119.2(7) . . ?
C26 C25 C24 117.3(8) . . ?
C26 C25 C31 123.4(9) . . ?
C25 C26 C21 123.0(8) . . ?
C28 C27 C23 111.1(9) . . ?
C28 C27 C29 113.4(10) . . ?
C28 C27 C30 102.5(11) . . ?
C29 C27 C23 108.9(9) . . ?
C30 C27 C23 111.9(8) . . ?
C30 C27 C29 109.0(12) . . ?
C25 C31 C32 106.2(13) . . ?
C25 C31 C33 114.0(11) . . ?
C25 C31 C34 110.9(11) . . ?
C33 C31 C32 108.4(14) . . ?
C33 C31 C34 105.5(15) . . ?
C34 C31 C32 112.0(17) . . ?
C32A C31 C25 110.4(16) . . ?
C33A C31 C25 109.5(13) . . ?
C33A C31 C32A 111(2) . . ?
C34A C31 C25 102.2(15) . . ?
C34A C31 C32A 105(3) . . ?
C34A C31 C33A 119(2) . . ?
C36 C35 C20 121.5(7) . . ?
C40 C35 C20 119.1(6) . . ?
C40 C35 C36 119.3(7) . . ?
C37 C36 C35 121.2(7) . . ?
C36 C37 C38 117.2(6) . . ?
C36 C37 C41 121.0(8) . . ?
C38 C37 C41 121.8(7) . . ?
C39 C38 C37 122.4(7) . . ?
C38 C39 C45 121.5(8) . . ?
C40 C39 C38 118.0(8) . . ?
C40 C39 C45 120.3(7) . . ?
C39 C40 C35 121.9(7) . . ?
C37 C41 C44 110.2(8) . . ?
C42 C41 C37 110.7(7) . . ?
C42 C41 C44 109.3(9) . . ?
C43 C41 C37 107.4(7) . . ?
C43 C41 C42 110.6(10) . . ?
C43 C41 C44 108.5(9) . . ?
C46 C45 C39 111.0(9) . . ?
C46 C45 C47 104.0(10) . . ?
C46 C45 C48 112.4(11) . . ?
C47 C45 C39 112.3(9) . . ?
C48 C45 C39 107.8(9) . . ?
C48 C45 C47 109.4(10) . . ?
C50 C49 C15 121.7(7) . . ?
C54 C49 C15 119.3(7) . . ?
C54 C49 C50 119.0(6) . . ?
C51 C50 C49 120.2(8) . . ?
C50 C51 C52 116.9(7) . . ?
C50 C51 C55 122.4(8) . . ?
C52 C51 C55 120.6(6) . . ?
C53 C52 C51 125.0(7) . . ?
C52 C53 C54 115.4(8) . . ?
C52 C53 C59 123.5(7) . . ?
C54 C53 C59 120.9(8) . . ?
C49 C54 C53 123.5(8) . . ?
C51 C55 C56 111.6(7) . . ?
C51 C55 C57 110.7(8) . . ?
C51 C55 C58 111.6(8) . . ?
C56 C55 C57 107.0(9) . . ?
C56 C55 C58 106.9(9) . . ?
C57 C55 C58 108.8(7) . . ?
C60 C59 C53 112.2(9) . . ?
C60 C59 C61 109.1(12) . . ?
C60 C59 C62 111.8(12) . . ?
C61 C59 C53 113.0(10) . . ?
C61 C59 C62 102.8(12) . . ?
C62 C59 C53 107.5(9) . . ?
N5 C63 N6 128.4(6) . . ?
N5 C63 C64 121.7(5) . . ?
N6 C63 C64 109.7(5) . . ?
C63 C64 C12 123.8(6) . . ?
C65 C64 C12 129.7(6) . . ?
C65 C64 C63 106.5(5) . . ?
C64 C65 C66 108.9(6) . . ?
N6 C66 C65 109.9(5) . . ?
N6 C66 C67 124.1(6) . . ?
C67 C66 C65 125.9(6) . . ?
C66 C67 C81 118.5(6) . . ?
C68 C67 C66 121.6(6) . . ?
C68 C67 C81 119.8(5) . . ?
N7 C68 C69 110.6(6) . . ?
C67 C68 N7 126.0(6) . . ?
C67 C68 C69 123.4(6) . . ?
C70 C69 C68 107.1(6) . . ?
C69 C70 C71 106.8(6) . . ?
C69 C70 C116 126.7(7) . . ?
C116 C70 C71 126.4(7) . . ?
N7 C71 C70 109.7(6) . . ?
N8 C71 N7 129.5(6) . . ?
N8 C71 C70 120.7(6) . . ?
N8 C72 N9 128.2(7) . . ?
N8 C72 C73 121.8(7) . . ?
N9 C72 C73 110.0(6) . . ?
C74 C73 C72 106.7(7) . . ?
C73 C74 C75 108.1(7) . . ?
N9 C75 C74 109.8(7) . . ?
N9 C75 C76 124.4(7) . . ?
C76 C75 C74 125.8(7) . . ?
C75 C76 C90 118.0(7) . . ?
C77 C76 C75 122.3(7) . . ?
C77 C76 C90 119.7(7) . . ?
N10 C77 C78 109.7(6) . . ?
C76 C77 N10 125.4(6) . . ?
C76 C77 C78 124.7(7) . . ?
C79 C78 C77 108.3(7) . . ?
C78 C79 C80 106.4(7) . . ?
N5 C80 N10 126.9(6) . . ?
N5 C80 C79 121.7(6) . . ?
N10 C80 C79 111.4(6) . . ?
C82 C81 C67 119.6(8) . . ?
C86 C81 C67 120.4(7) . . ?
C86 C81 C82 120.0(8) . . ?
C81 C82 C87 120.2(8) . . ?
C83 C82 C81 118.8(11) . . ?
C83 C82 C87 121.0(10) . . ?
C82 C83 C84 120.9(11) . . ?
C83 C84 C88 115.6(13) . . ?
C85 C84 C83 117.8(10) . . ?
C85 C84 C88 126.6(14) . . ?
C84 C85 C86 124.5(12) . . ?
C81 C86 C85 118.0(10) . . ?
C81 C86 C89 120.2(8) . . ?
C85 C86 C89 121.9(10) . . ?
C91 C90 C76 119.2(8) . . ?
C95 C90 C76 121.3(9) . . ?
C95 C90 C91 119.4(8) . . ?
C90 C91 C96 120.0(8) . . ?
C92 C91 C90 119.7(10) . . ?
C92 C91 C96 120.3(10) . . ?
C93 C92 C91 121.9(11) . . ?
C92 C93 C94 117.6(9) . . ?
C92 C93 C97 122.5(11) . . ?
C94 C93 C97 119.8(11) . . ?
C95 C94 C93 120.9(10) . . ?
C90 C95 C94 120.5(10) . . ?
C90 C95 C98 119.2(7) . . ?
C94 C95 C98 120.3(9) . . ?
N11 C99 C100 110.8(6) . . ?
C118 C99 N11 124.5(5) . . ?
C118 C99 C100 124.6(6) . . ?
C101 C100 C99 106.0(6) . . ?
C100 C101 C102 108.1(6) . . ?
N11 C102 C101 110.5(6) . . ?
C103 C102 N11 124.7(5) . . ?
C103 C102 C101 124.6(6) . . ?
C102 C103 C119 118.1(6) . . ?
C104 C103 C102 121.7(6) . . ?
C104 C103 C119 119.9(6) . . ?
N12 C104 C105 109.1(6) . . ?
C103 C104 N12 126.2(6) . . ?
C103 C104 C105 124.7(6) . . ?
C106 C105 C104 107.7(7) . . ?
C105 C106 C107 108.2(7) . . ?
N12 C107 C106 109.5(7) . . ?
C108 C107 N12 125.9(7) . . ?
C108 C107 C106 124.1(7) . . ?
C107 C108 C133 119.2(9) . . ?
C109 C108 C107 123.2(8) . . ?
C109 C108 C133 116.3(8) . . ?
N13 C109 C110 111.2(7) . . ?
C108 C109 N13 125.4(8) . . ?
C108 C109 C110 123.1(8) . . ?
C111 C110 C109 106.7(7) . . ?
C110 C111 C112 107.8(7) . . ?
N13 C112 C111 110.1(6) . . ?
C113 C112 N13 126.1(6) . . ?
C113 C112 C111 123.7(6) . . ?
C112 C113 C114 122.6(6) . . ?
C112 C113 C147 118.9(6) . . ?
C114 C113 C147 117.8(6) . . ?
N14 C114 C113 123.0(6) . . ?
N14 C114 C115 113.2(5) . . ?
C113 C114 C115 123.4(6) . . ?
C116 C115 C114 105.7(6) . . ?
C115 C116 C70 128.4(6) . . ?
C115 C116 C117 106.3(6) . . ?
C117 C116 C70 125.0(6) . . ?
N14 C117 C116 112.6(6) . . ?
C118 C117 N14 124.3(6) . . ?
C118 C117 C116 122.9(6) . . ?
C99 C118 C117 124.6(5) . . ?
C120 C119 C103 119.3(7) . . ?
C124 C119 C103 121.6(7) . . ?
C124 C119 C120 119.0(7) . . ?
C119 C120 C121 119.6(8) . . ?
C120 C121 C125 117.7(8) . . ?
C122 C121 C120 118.4(8) . . ?
C122 C121 C125 123.9(8) . . ?
C123 C122 C121 123.5(8) . . ?
C122 C123 C124 118.4(8) . . ?
C122 C123 C129 122.3(8) . . ?
C124 C123 C129 119.3(8) . . ?
C123 C124 C119 121.1(8) . . ?
C126 C125 C121 106.7(9) . . ?
C126 C125 C127 113.1(10) . . ?
C126 C125 C128 108.2(11) . . ?
C127 C125 C121 111.1(9) . . ?
C127 C125 C128 104.9(9) . . ?
C128 C125 C121 112.9(9) . . ?
C123 C129 C131 106.9(8) . . ?
C130 C129 C123 111.3(9) . . ?
C130 C129 C131 104.2(11) . . ?
C132 C129 C123 114.1(10) . . ?
C132 C129 C130 110.8(11) . . ?
C132 C129 C131 109.0(10) . . ?
C929 C129 C123 104.7(16) . . ?
C930 C129 C123 115.3(15) . . ?
C930 C129 C929 109.6(15) . . ?
C931 C129 C123 109.3(15) . . ?
C931 C129 C929 108(2) . . ?
C931 C129 C930 109.8(14) . . ?
C134 C133 C108 124.1(11) . . ?
C134 C133 C138 118.6(9) . . ?
C138 C133 C108 117.0(11) . . ?
C135 C134 C133 125.0(12) . . ?
C134 C135 C136 113.7(13) . . ?
C139 C135 C134 124.2(13) . . ?
C139 C135 C136 120.9(11) . . ?
C137 C136 C135 121.2(11) . . ?
C138 C137 C136 117.3(12) . . ?
C138 C137 C143 130.6(13) . . ?
C143 C137 C136 110.5(11) . . ?
C137 C138 C133 123.8(12) . . ?
C135 C139 C140 101.8(12) . . ?
C135 C139 C141 117.8(14) . . ?
C135 C139 C142 111.7(13) . . ?
C140 C139 C142 107.5(12) . . ?
C141 C139 C140 110.3(15) . . ?
C141 C139 C142 107.3(12) . . ?
C137 C143 C144 128.4(15) . . ?
C137 C143 C145 89.8(12) . . ?
C137 C143 C146 115.5(11) . . ?
C144 C143 C145 108.0(15) . . ?
C144 C143 C146 112.8(13) . . ?
C146 C143 C145 89.4(14) . . ?
C148 C147 C113 119.3(7) . . ?
C148 C147 C152 119.5(6) . . ?
C152 C147 C113 121.2(7) . . ?
C147 C148 C149 121.5(7) . . ?
C148 C149 C153 118.7(7) . . ?
C150 C149 C148 117.9(7) . . ?
C150 C149 C153 123.4(6) . . ?
C149 C150 C151 122.9(6) . . ?
C150 C151 C157 121.1(7) . . ?
C152 C151 C150 117.5(7) . . ?
C152 C151 C157 121.2(7) . . ?
C151 C152 C147 120.5(7) . . ?
C149 C153 C154 107.6(7) . . ?
C155 C153 C149 111.1(7) . . ?
C155 C153 C154 107.9(8) . . ?
C155 C153 C156 109.3(9) . . ?
C156 C153 C149 112.1(7) . . ?
C156 C153 C154 108.7(7) . . ?
C151 C157 C158 102.3(10) . . ?
C151 C157 C958 109.0(12) . . ?
C159 C157 C151 111.1(9) . . ?
C159 C157 C158 113.3(11) . . ?
C159 C157 C160 108.9(15) . . ?
C160 C157 C151 109.5(10) . . ?
C160 C157 C158 111.5(13) . . ?
C959 C157 C151 116.4(13) . . ?
C959 C157 C958 94.5(17) . . ?
C960 C157 C151 116.8(13) . . ?
C960 C157 C958 109.5(18) . . ?
C960 C157 C959 108.3(18) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 845.8 168.7 ?
2 0.000 0.000 0.500 588.4 127.3 ?
3 0.000 0.500 0.500 854.8 171.3 ?
4 -0.094 0.294 0.908 30.7 0.0 ?
5 0.000 0.500 0.000 15.0 0.0 ?
6 0.094 0.706 0.092 30.7 0.0 ?
7 0.101 0.378 0.964 13.1 0.0 ?
8 0.500 0.500 0.500 845.8 168.7 ?
9 0.243 0.307 0.754 46.7 0.0 ?
10 0.257 0.807 0.746 46.7 0.0 ?
11 0.500 0.000 1.000 854.8 170.8 ?
12 0.500 0.500 0.000 588.4 127.3 ?
13 0.406 0.206 0.408 30.7 0.0 ?
14 0.399 0.878 0.536 13.1 0.0 ?
15 0.500 0.000 0.500 15.0 0.0 ?
16 0.594 0.794 0.592 30.7 0.0 ?
17 0.601 0.122 0.464 13.1 0.0 ?
18 0.743 0.193 0.254 46.7 0.0 ?
19 0.757 0.693 0.246 46.7 0.0 ?
20 0.899 0.622 0.036 13.1 0.0 ?

_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 2.789
_oxdiff_exptl_absorpt_empirical_full_min 0.249
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2310181'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H170 N14 Ni3'
_chemical_formula_sum            'C160 H170 N14 Ni3'
_chemical_formula_weight         2465.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Ni3 N10'
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                   11.99689(17)
_cell_length_b                   15.9669(2)
_cell_length_c                   23.9854(3)
_cell_angle_alpha                73.5180(12)
_cell_angle_beta                 89.4513(11)
_cell_angle_gamma                80.3482(12)
_cell_volume                     4339.82(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    37246
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      72.1130
_cell_measurement_theta_min      3.9210
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48665
_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            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61951
_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         3.740
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      101(2)
_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    -48.00  24.00   1.00    3.00    --  -35.42  57.00  60.00   72
  2  ω     10.00  87.00   1.00    3.00    --   35.42  77.00 150.00   77
  3  ω     57.00  96.00   1.00    3.00    --   35.42  38.00  60.00   39
  4  ω     53.00  79.00   1.00    3.00    --   35.42  77.00   0.00   26
  5  ω     63.00  96.00   1.00    3.00    --   35.42  77.00 -60.00   33
  6  ω     58.00  84.00   1.00    3.00    --   35.42  77.00 -90.00   26
  7  ω     58.00 100.00   1.00    3.00    --   35.42  57.00-120.00   42
  8  ω    123.00 166.00   1.00    9.00    --  105.82  77.00-180.00   43
  9  ω    124.00 169.00   1.00    9.00    --  105.82  77.00 -90.00   45
 10  ω    123.00 171.00   1.00    9.00    --  105.82  77.00 -30.00   48
 11  ω    133.00 166.00   1.00    9.00    --  105.82  61.00   0.00   33
 12  ω    122.00 172.00   1.00    9.00    --  105.82  77.00  90.00   50
 13  ω    132.00 167.00   1.00    9.00    --  105.82  61.00 120.00   35
 14  ω    113.00 165.00   1.00    9.00    --  105.82  77.00  30.00   52
 15  ω    123.00 167.00   1.00    9.00    --  105.82  77.00 -60.00   44
 16  ω    121.00 170.00   1.00    9.00    --  105.82  77.00-120.00   49
 17  ω    112.00 171.00   1.00    9.00    --  105.82  77.00-150.00   59
 18  ω     87.00 122.00   1.00    9.00    --  105.82  30.00-180.00   35
 19  ω     87.00 113.00   1.00    9.00    --  105.82  30.00-150.00   26
 20  ω     89.00 116.00   1.00    9.00    --  105.82  61.00-120.00   27
 21  ω     89.00 115.00   1.00    9.00    --  105.82  61.00-150.00   26
 22  ω     87.00 114.00   1.00    9.00    --  105.82  30.00-120.00   27
 23  ω     89.00 114.00   1.00    9.00    --  105.82  61.00 -90.00   25
 24  ω     89.00 114.00   1.00    9.00    --  105.82  61.00 -60.00   25
 25  ω     89.00 123.00   1.00    9.00    --  105.82  61.00 -30.00   34
 26  ω     88.00 128.00   1.00    9.00    --  105.82  30.00 -30.00   40
 27  ω     87.00 124.00   1.00    9.00    --  105.82  30.00 -60.00   37
 28  ω     89.00 114.00   1.00    9.00    --  105.82  61.00   0.00   25
 29  ω     88.00 117.00   1.00    9.00    --  105.82  30.00  30.00   29
 30  ω     89.00 115.00   1.00    9.00    --  105.82  61.00  60.00   26
 31  ω    116.00 172.00   1.00    9.00    --  105.82  77.00  60.00   56
 32  ω    123.00 172.00   1.00    9.00    --  105.82  77.00 150.00   49
 33  ω     89.00 114.00   1.00    9.00    --  105.82  61.00 150.00   25
 34  ω     89.00 115.00   1.00    9.00    --  105.82  61.00 120.00   26
 35  ω     89.00 114.00   1.00    9.00    --  105.82  61.00  90.00   25
 36  ω     87.00 151.00   1.00    9.00    --  105.82  30.00  60.00   64
 37  ω     87.00 115.00   1.00    9.00    --  105.82  30.00 120.00   28
 38  ω     88.00 115.00   1.00    9.00    --  105.82  30.00 150.00   27
 39  ω     81.00 106.00   1.00    9.00    --  105.82  77.00 150.00   25
 40  ω     81.00 106.00   1.00    9.00    --  105.82  77.00 120.00   25
 41  ω     81.00 107.00   1.00    9.00    --  105.82  77.00  90.00   26
 42  ω     81.00 107.00   1.00    9.00    --  105.82  77.00  60.00   26
 43  ω     89.00 115.00   1.00    9.00    --  105.82  61.00  30.00   26
 44  ω     87.00 118.00   1.00    9.00    --  105.82  30.00  90.00   31
 45  ω     81.00 107.00   1.00    9.00    --  105.82  77.00  30.00   26
 46  ω     81.00 106.00   1.00    9.00    --  105.82  77.00   0.00   25
 47  ω     81.00 106.00   1.00    9.00    --  105.82  77.00 -30.00   25
 48  ω     81.00 107.00   1.00    9.00    --  105.82  77.00 -60.00   26
 49  ω     81.00 106.00   1.00    9.00    --  105.82  77.00 -90.00   25
 50  ω     81.00 107.00   1.00    9.00    --  105.82  77.00-120.00   26
 51  ω     81.00 106.00   1.00    9.00    --  105.82  77.00-150.00   25
 52  ω     89.00 114.00   1.00    9.00    --  105.82  61.00-180.00   25
 53  ω     81.00 107.00   1.00    9.00    --  105.82  77.00-180.00   26
 54  ω     87.00 113.00   1.00    9.00    --  105.82  30.00 -90.00   26
 55  ω     39.00 131.00   1.00    9.00    --  105.82 -77.00-120.00   92
 56  ω     84.00 109.00   1.00    9.00    --  105.82 -94.00-120.00   25
 57  ω     49.00 114.00   1.00    9.00    --  105.82-111.00-150.00   65
 58  ω     37.00  71.00   1.00    9.00    --  105.82 -94.00-120.00   34
 59  ω     37.00 107.00   1.00    9.00    --  105.82 -94.00   0.00   70
 60  ω     43.00 131.00   1.00    9.00    --  105.82 -77.00  30.00   88
 61  ω     39.00  70.00   1.00    3.00    --   35.42 -99.00 120.00   31
 62  ω      3.00  66.00   1.00    3.00    --   35.42 -99.00   0.00   63
 63  ω     27.00  88.00   1.00    3.00    --   35.42-125.00 -60.00   61
 64  ω    -24.00  21.00   1.00    3.00    --   35.42 -77.00 -60.00   45
 65  ω    -46.00  33.00   1.00    3.00    --  -35.42  38.00-150.00   79
 66  ω    -30.00  30.00   1.00    3.00    --  -35.42  57.00-120.00   60
 67  ω      3.00  28.00   1.00    3.00    --   35.42  91.00-153.71   25
 68  ω     21.00  54.00   1.00    3.00    --   35.42  57.00-120.00   33
 69  ω     14.00  51.00   1.00    3.00    --   35.42  77.00 -60.00   37
 70  ω     11.00  46.00   1.00    3.00    --   35.42  77.00   0.00   35
 71  ω     18.00  46.00   1.00    3.00    --   35.42  38.00  60.00   28
 72  ω     22.00  85.00   1.00    3.00    --   35.42  57.00 120.00   63
 73  ω     10.00  69.00   1.00    3.00    --   35.42  77.00  30.00   59
 74  ω     11.00  42.00   1.00    3.00    --   35.42  77.00 -90.00   31
 75  ω      2.00  27.00   1.00    3.00    --   35.42  92.00  83.58   25
 76  ω    -53.00  19.00   1.00    3.00    --  -35.42  38.00 150.00   72
 77  ω    -82.00 -19.00   1.00    3.00    --  -35.42 -40.00  46.62   63
 78  ω   -104.00 -12.00   1.00    3.00    --  -35.42 -19.00 120.00   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      -0.0694836000
_diffrn_orient_matrix_UB_12      0.0938485000
_diffrn_orient_matrix_UB_13      -0.0106795000
_diffrn_orient_matrix_UB_21      -0.0054473000
_diffrn_orient_matrix_UB_22      -0.0143071000
_diffrn_orient_matrix_UB_23      0.0661788000
_diffrn_orient_matrix_UB_31      0.1101669000
_diffrn_orient_matrix_UB_32      0.0376926000
_diffrn_orient_matrix_UB_33      -0.0002755000
_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                14209
_reflns_number_total             15306
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.145
_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)+(0.0658P)²+7.6211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1652
_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
 C60-C59 = C59-C61 = C62-C59 = C59A-C62A = C59A-C61A = C59A-C60A
 1.5 with sigma of 0.02
 C60-C61
 2.5 with sigma of 0.1
 C62-C61
 2.5 with sigma of 0.1
 C60-C62
 2.5 with sigma of 0.1
 C60A-C61A
 2.5 with sigma of 0.1
 C61A-C62A
 2.5 with sigma of 0.1
 C60A-C62A
 2.5 with sigma of 0.1
 C47-C45 = C46-C45 = C45-C46A = C48A-C45 = C48-C45 = C47A-C45
 1.5 with sigma of 0.02
 C47-C46
 2.5 with sigma of 0.1
 C46-C48
 2.5 with sigma of 0.1
 C47-C48
 2.5 with sigma of 0.1
 C47A-C46A
 2.5 with sigma of 0.1
 C46A-C48A
 2.5 with sigma of 0.1
 C48A-C47A
 2.5 with sigma of 0.1
3. Rigid bond restraints
 C53, C59, C60, C61, C62, C59A, C60A, C61A, C62A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, C46, C47, C48, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C31, C32, C33, C34, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79
 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(C62) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C60A) \\sim Ueq,
Uanis(C62A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48A)
\\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C48) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C31) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C31A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C79) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(C59A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(H61D)=
 Sof(H61E)=Sof(H61F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(1)
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
 Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(3)
 Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C18(H18),
 C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52),
  C54(H54), C64(H64), C68(H68), C69(H69), C74(H74), C76(H76)
6.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C60(H60A,
 H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F),
 C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07657(3) -0.00609(3) 0.21761(2) 0.01409(11) Uani 1 1 d . . . . .
Ni2 Ni -0.500000 0.000000 0.500000 0.01719(14) Uani 1 2 d S T P . .
N1 N 0.13309(17) 0.10321(14) 0.20152(9) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.17585(18) -0.04225(13) 0.16249(9) 0.0171(4) Uani 1 1 d . . . . .
N3 N 0.02915(17) -0.12018(13) 0.23746(9) 0.0169(4) Uani 1 1 d . . . . .
N4 N -0.03095(18) 0.03426(13) 0.26873(9) 0.0165(4) Uani 1 1 d . . . . .
N5 N -0.40827(18) -0.01104(14) 0.43608(9) 0.0195(4) Uani 1 1 d . . . . .
N6 N -0.2754(2) 0.08760(15) 0.43725(10) 0.0246(5) Uani 1 1 d . . . . .
N7 N -0.41241(19) 0.08308(14) 0.51290(9) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.0885(2) 0.17840(16) 0.21723(11) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.1647(2) 0.24014(17) 0.20533(12) 0.0231(6) Uani 1 1 d . . . . .
H2 H 0.152204 0.297050 0.211622 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2579(2) 0.20287(17) 0.18345(12) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.324844 0.227267 0.173361 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2369(2) 0.11963(16) 0.17834(11) 0.0183(5) Uani 1 1 d . . . . .
C5 C 0.3022(2) 0.06806(17) 0.14822(11) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.2649(2) -0.00356(16) 0.13653(11) 0.0184(5) Uani 1 1 d . . . . .
C7 C 0.3093(2) -0.04432(18) 0.09283(12) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.370596 -0.029567 0.068792 0.028 Uiso 1 1 calc R . . . .
C8 C 0.2479(2) -0.10713(18) 0.09226(12) 0.0237(6) Uani 1 1 d . . . . .
H8 H 0.256091 -0.143809 0.066948 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1676(2) -0.10837(16) 0.13711(11) 0.0181(5) Uani 1 1 d . . . . .
C10 C 0.1053(2) -0.17605(16) 0.15744(11) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.0468(2) -0.18411(16) 0.20833(11) 0.0186(5) Uani 1 1 d . . . . .
C12 C -0.0024(2) -0.25976(17) 0.23864(12) 0.0225(5) Uani 1 1 d . . . . .
H12 H -0.003415 -0.311617 0.226828 0.027 Uiso 1 1 calc R . . . .
C13 C -0.0466(2) -0.24306(18) 0.28694(12) 0.0251(6) Uani 1 1 d . . . . .
H13 H -0.081579 -0.282079 0.316676 0.030 Uiso 1 1 calc R . . . .
C14 C -0.0311(2) -0.15538(17) 0.28502(11) 0.0210(5) Uani 1 1 d . . . . .
C15 C -0.0884(2) -0.10670(17) 0.31874(11) 0.0220(5) Uani 1 1 d . . . . .
H15 H -0.124174 -0.137247 0.352048 0.026 Uiso 1 1 calc R . . . .
C16 C -0.0968(2) -0.01605(17) 0.30679(11) 0.0186(5) Uani 1 1 d . . . . .
C17 C -0.1784(2) 0.03912(18) 0.33157(11) 0.0205(5) Uani 1 1 d . . . . .
C18 C -0.1593(2) 0.12319(17) 0.30936(11) 0.0205(5) Uani 1 1 d . . . . .
H18 H -0.199501 0.174585 0.317587 0.025 Uiso 1 1 calc R . . . .
C19 C -0.0670(2) 0.12019(17) 0.27106(10) 0.0179(5) Uani 1 1 d . . . . .
C20 C -0.0130(2) 0.19101(17) 0.24532(11) 0.0185(5) Uani 1 1 d . . . . .
C21 C 0.4109(2) 0.09131(17) 0.12254(11) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.5078(2) 0.02719(18) 0.13663(12) 0.0224(5) Uani 1 1 d . . . . .
H22 H 0.504306 -0.028349 0.164083 0.027 Uiso 1 1 calc R . . . .
C23 C 0.6103(2) 0.04275(19) 0.11124(12) 0.0251(6) Uani 1 1 d . . . . .
C24 C 0.6132(2) 0.12518(19) 0.07211(13) 0.0287(6) Uani 1 1 d . . . . .
H24 H 0.682556 0.136874 0.054666 0.034 Uiso 1 1 calc R . . . .
C25 C 0.5174(2) 0.19156(19) 0.05757(13) 0.0268(6) Uani 1 1 d . . . . .
C26 C 0.4166(2) 0.17335(18) 0.08289(12) 0.0239(6) Uani 1 1 d . . . . .
H26 H 0.350386 0.217366 0.073116 0.029 Uiso 1 1 calc R . . . .
C27 C 0.7139(2) -0.0321(2) 0.12650(14) 0.0314(7) Uani 1 1 d . . . . .
C28 C 0.7315(3) -0.0679(2) 0.19251(15) 0.0437(8) Uani 1 1 d . . . . .
H28A H 0.798605 -0.114540 0.202132 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.665012 -0.092407 0.209191 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.742366 -0.019681 0.208568 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.6916(3) -0.1070(2) 0.10177(18) 0.0493(9) Uani 1 1 d . . . . .
H29A H 0.683030 -0.084839 0.059259 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.622074 -0.127533 0.117551 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.755327 -0.156423 0.112740 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.8226(3) -0.0011(2) 0.10130(17) 0.0473(9) Uani 1 1 d . . . . .
H30A H 0.816004 0.015894 0.058711 0.071 Uiso 1 1 calc GR . . . .
H30B H 0.886935 -0.049380 0.115034 0.071 Uiso 1 1 calc GR . . . .
H30C H 0.834320 0.050036 0.114014 0.071 Uiso 1 1 calc GR . . . .
C35 C 0.1077(2) -0.24401(17) 0.12573(11) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.1663(2) -0.32958(17) 0.14857(11) 0.0198(5) Uani 1 1 d . . . . .
H36 H 0.206014 -0.345249 0.185133 0.024 Uiso 1 1 calc R . . . .
C37 C 0.1678(2) -0.39324(16) 0.11858(12) 0.0209(5) Uani 1 1 d . . . . .
C38 C 0.1099(2) -0.36714(18) 0.06464(12) 0.0234(6) Uani 1 1 d . . . . .
H38 H 0.110774 -0.409424 0.043566 0.028 Uiso 1 1 calc R . . . .
C39 C 0.0504(2) -0.28106(19) 0.04027(12) 0.0236(6) Uani 1 1 d . . . . .
C40 C 0.0505(2) -0.22025(17) 0.07172(11) 0.0211(5) Uani 1 1 d . . . . .
H40 H 0.010936 -0.161393 0.056152 0.025 Uiso 1 1 calc R . . . .
C41 C 0.2320(2) -0.48737(17) 0.14676(13) 0.0264(6) Uani 1 1 d . . . . .
C42 C 0.1825(3) -0.52546(19) 0.20598(13) 0.0323(7) Uani 1 1 d . . . . .
H42A H 0.183815 -0.484895 0.229815 0.048 Uiso 1 1 calc GR . . . .
H42B H 0.227664 -0.583271 0.225801 0.048 Uiso 1 1 calc GR . . . .
H42C H 0.104215 -0.532522 0.200128 0.048 Uiso 1 1 calc GR . . . .
C43 C 0.2223(3) -0.5487(2) 0.10881(15) 0.0408(8) Uani 1 1 d . . . . .
H43A H 0.142850 -0.554597 0.105081 0.061 Uiso 1 1 calc GR . . . .
H43B H 0.267500 -0.607251 0.126924 0.061 Uiso 1 1 calc GR . . . .
H43C H 0.250146 -0.523608 0.070160 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.3572(3) -0.4849(2) 0.15588(19) 0.0458(9) Uani 1 1 d . . . . .
H44A H 0.388573 -0.458271 0.118413 0.069 Uiso 1 1 calc GR . . . .
H44B H 0.398172 -0.545444 0.172569 0.069 Uiso 1 1 calc GR . . . .
H44C H 0.365156 -0.449517 0.182491 0.069 Uiso 1 1 calc GR . . . .
C45 C -0.0108(3) -0.2539(2) -0.01963(13) 0.0328(7) Uani 1 1 d D U . . .
C49 C -0.0574(2) 0.28151(17) 0.25056(12) 0.0222(5) Uani 1 1 d . U . . .
C50 C -0.1033(2) 0.34877(18) 0.20143(13) 0.0258(6) Uani 1 1 d . U . . .
H50 H -0.105004 0.336490 0.164978 0.031 Uiso 1 1 calc R . . . .
C51 C -0.1467(2) 0.43362(19) 0.20476(14) 0.0304(6) Uani 1 1 d . U . . .
C52 C -0.1407(3) 0.4496(2) 0.25851(15) 0.0398(8) Uani 1 1 d . U . . .
H52 H -0.170568 0.507029 0.261504 0.048 Uiso 1 1 calc R . . . .
C53 C -0.0931(3) 0.3854(2) 0.30772(15) 0.0433(8) Uani 1 1 d . U . . .
C54 C -0.0518(3) 0.30015(19) 0.30343(13) 0.0317(6) Uani 1 1 d . U . . .
H54 H -0.019774 0.254751 0.336985 0.038 Uiso 1 1 calc R . . . .
C55 C -0.2043(3) 0.5079(2) 0.15229(16) 0.0419(8) Uani 1 1 d . U . . .
C56 C -0.3323(4) 0.5200(3) 0.1606(3) 0.0728(13) Uani 1 1 d . U . . .
H56A H -0.361558 0.468954 0.155249 0.109 Uiso 1 1 calc GR . . . .
H56B H -0.369653 0.574244 0.131980 0.109 Uiso 1 1 calc GR . . . .
H56C H -0.347612 0.524602 0.199954 0.109 Uiso 1 1 calc GR . . . .
C57 C -0.1795(4) 0.4855(3) 0.09480(18) 0.0591(11) Uani 1 1 d . U . . .
H57A H -0.097675 0.476752 0.089639 0.089 Uiso 1 1 calc GR . . . .
H57B H -0.217104 0.534395 0.062414 0.089 Uiso 1 1 calc GR . . . .
H57C H -0.207923 0.431119 0.095610 0.089 Uiso 1 1 calc GR . . . .
C58 C -0.1633(3) 0.5952(2) 0.14853(17) 0.0450(8) Uani 1 1 d . U . . .
H58A H -0.183414 0.613147 0.183679 0.068 Uiso 1 1 calc GR . . . .
H58B H -0.199262 0.641376 0.114288 0.068 Uiso 1 1 calc GR . . . .
H58C H -0.080930 0.587005 0.145228 0.068 Uiso 1 1 calc GR . . . .
C63 C -0.4173(2) -0.06318(17) 0.39974(11) 0.0207(5) Uani 1 1 d . . . . .
C64 C -0.3332(2) -0.05180(18) 0.35667(12) 0.0239(6) Uani 1 1 d . . . . .
H64 H -0.323067 -0.080035 0.326597 0.029 Uiso 1 1 calc R . . . .
C65 C -0.2710(2) 0.00602(18) 0.36631(11) 0.0215(5) Uani 1 1 d . . . . .
C66 C -0.3186(2) 0.03154(17) 0.41623(11) 0.0206(5) Uani 1 1 d . . . . .
C67 C -0.3210(2) 0.11050(19) 0.48229(12) 0.0249(6) Uani 1 1 d . . . . .
C68 C -0.2755(3) 0.1720(2) 0.50537(13) 0.0307(7) Uani 1 1 d . . . . .
H68 H -0.212212 0.199596 0.491795 0.037 Uiso 1 1 calc R . . . .
C69 C -0.3395(2) 0.18311(19) 0.54982(12) 0.0268(6) Uani 1 1 d . . . . .
H69 H -0.330536 0.220464 0.573428 0.032 Uiso 1 1 calc R . . . .
C70 C -0.4243(2) 0.12777(17) 0.55492(11) 0.0205(5) Uani 1 1 d . . . . .
C71 C -0.4955(2) -0.11896(17) 0.40300(11) 0.0206(5) Uani 1 1 d . . . . .
C72 C -0.4935(2) -0.16775(18) 0.35791(12) 0.0244(6) Uani 1 1 d . . . . .
C73 C -0.5724(3) -0.1353(2) 0.31073(12) 0.0312(7) Uani 1 1 d . . . . .
C74 C -0.5646(4) -0.1767(2) 0.26625(14) 0.0447(9) Uani 1 1 d . . . . .
H74 H -0.618225 -0.154723 0.234395 0.054 Uiso 1 1 calc R . . . .
C75 C -0.4818(4) -0.2480(3) 0.26719(17) 0.0548(11) Uani 1 1 d . . . . .
C76 C -0.4060(4) -0.2792(3) 0.31415(19) 0.0530(10) Uani 1 1 d . . . . .
H76 H -0.348767 -0.328706 0.315386 0.064 Uiso 1 1 calc R . . . .
C77 C -0.4094(3) -0.2411(2) 0.36026(15) 0.0350(7) Uani 1 1 d . . . . .
C78 C -0.6625(3) -0.0567(2) 0.30638(15) 0.0417(8) Uani 1 1 d . . . . .
H78A H -0.714809 -0.071210 0.337945 0.063 Uiso 1 1 calc GR . . . .
H78B H -0.704118 -0.040502 0.268827 0.063 Uiso 1 1 calc GR . . . .
H78C H -0.627844 -0.006748 0.309514 0.063 Uiso 1 1 calc GR . . . .
C79 C -0.4760(5) -0.2907(4) 0.2184(2) 0.0775(14) Uani 1 1 d . U . . .
H79A H -0.538261 -0.260536 0.189874 0.116 Uiso 1 1 calc GR . . . .
H79B H -0.482436 -0.353355 0.234169 0.116 Uiso 1 1 calc GR . . . .
H79C H -0.403633 -0.285939 0.199546 0.116 Uiso 1 1 calc GR . . . .
C80 C -0.3241(3) -0.2782(2) 0.41019(19) 0.0480(9) Uani 1 1 d . . . . .
H80A H -0.269390 -0.238084 0.407261 0.072 Uiso 1 1 calc GR . . . .
H80B H -0.284495 -0.336486 0.409013 0.072 Uiso 1 1 calc GR . . . .
H80C H -0.362823 -0.284117 0.446932 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.5217(5) 0.2776(3) 0.0092(2) 0.0253(12) Uani 0.684(7) 1 d . U . A 1
C32 C 0.4943(5) 0.2663(3) -0.0501(2) 0.0426(13) Uani 0.684(7) 1 d . U . A 1
H32A H 0.546523 0.215794 -0.056270 0.064 Uiso 0.684(7) 1 calc GR . . A 1
H32B H 0.502401 0.320247 -0.080808 0.064 Uiso 0.684(7) 1 calc GR . . A 1
H32C H 0.416403 0.255547 -0.051299 0.064 Uiso 0.684(7) 1 calc GR . . A 1
C33 C 0.6405(4) 0.3018(3) 0.0081(3) 0.0454(14) Uani 0.684(7) 1 d . U . A 1
H33A H 0.661983 0.304792 0.046696 0.068 Uiso 0.684(7) 1 calc GR . . A 1
H33B H 0.640401 0.359581 -0.020486 0.068 Uiso 0.684(7) 1 calc GR . . A 1
H33C H 0.694974 0.256592 -0.002732 0.068 Uiso 0.684(7) 1 calc GR . . A 1
C34 C 0.4394(5) 0.3531(3) 0.0210(3) 0.0343(13) Uani 0.684(7) 1 d . U . A 1
H34A H 0.361966 0.341527 0.019329 0.051 Uiso 0.684(7) 1 calc GR . . A 1
H34B H 0.446226 0.408702 -0.008433 0.051 Uiso 0.684(7) 1 calc GR . . A 1
H34C H 0.456632 0.357954 0.059695 0.051 Uiso 0.684(7) 1 calc GR . . A 1
C46 C 0.0792(4) -0.2487(3) -0.06627(18) 0.0455(12) Uani 0.805(7) 1 d D U . B 1
H46A H 0.126607 -0.205688 -0.063359 0.068 Uiso 0.805(7) 1 calc GR . . B 1
H46B H 0.041603 -0.230046 -0.104989 0.068 Uiso 0.805(7) 1 calc GR . . B 1
H46C H 0.126481 -0.307180 -0.060098 0.068 Uiso 0.805(7) 1 calc GR . . B 1
C47 C -0.0826(4) -0.3206(3) -0.0248(2) 0.0464(12) Uani 0.805(7) 1 d D U . B 1
H47A H -0.035015 -0.379166 -0.017452 0.070 Uiso 0.805(7) 1 calc GR . . B 1
H47B H -0.117581 -0.302806 -0.064081 0.070 Uiso 0.805(7) 1 calc GR . . B 1
H47C H -0.141784 -0.323165 0.003772 0.070 Uiso 0.805(7) 1 calc GR . . B 1
C48 C -0.0825(5) -0.1613(3) -0.0342(2) 0.0560(15) Uani 0.805(7) 1 d D U . B 1
H48A H -0.142258 -0.160465 -0.006173 0.084 Uiso 0.805(7) 1 calc GR . . B 1
H48B H -0.116759 -0.145930 -0.073556 0.084 Uiso 0.805(7) 1 calc GR . . B 1
H48C H -0.034447 -0.118150 -0.032386 0.084 Uiso 0.805(7) 1 calc GR . . B 1
C59 C -0.0518(7) 0.4004(5) 0.3700(3) 0.0579(18) Uani 0.619(8) 1 d D U . C 1
C60 C 0.0723(7) 0.3772(6) 0.3843(4) 0.076(2) Uani 0.619(8) 1 d D U . C 1
H60A H 0.097624 0.313942 0.388892 0.114 Uiso 0.619(8) 1 calc GR . . C 1
H60B H 0.088186 0.390425 0.420592 0.114 Uiso 0.619(8) 1 calc GR . . C 1
H60C H 0.112502 0.412113 0.352706 0.114 Uiso 0.619(8) 1 calc GR . . C 1
C61 C -0.1168(9) 0.3404(5) 0.4158(4) 0.073(2) Uani 0.619(8) 1 d D U . C 1
H61A H -0.194691 0.346786 0.401167 0.109 Uiso 0.619(8) 1 calc GR . . C 1
H61B H -0.117545 0.357630 0.451883 0.109 Uiso 0.619(8) 1 calc GR . . C 1
H61C H -0.079515 0.278516 0.423400 0.109 Uiso 0.619(8) 1 calc GR . . C 1
C62 C -0.0998(10) 0.4990(7) 0.3646(5) 0.074(3) Uani 0.619(8) 1 d D U . C 1
H62A H -0.062590 0.537246 0.333402 0.110 Uiso 0.619(8) 1 calc GR . . C 1
H62B H -0.085799 0.511300 0.401473 0.110 Uiso 0.619(8) 1 calc GR . . C 1
H62C H -0.181477 0.510558 0.355663 0.110 Uiso 0.619(8) 1 calc GR . . C 1
C31A C 0.5294(11) 0.2916(8) 0.0236(5) 0.024(3) Uani 0.316(7) 1 d . U . A 2
C32A C 0.4119(10) 0.3458(8) 0.0007(6) 0.033(3) Uani 0.316(7) 1 d . U . A 2
H32D H 0.366994 0.355010 0.033469 0.049 Uiso 0.316(7) 1 calc GR . . A 2
H32E H 0.373199 0.313522 -0.020117 0.049 Uiso 0.316(7) 1 calc GR . . A 2
H32F H 0.420650 0.403365 -0.025858 0.049 Uiso 0.316(7) 1 calc GR . . A 2
C33A C 0.5953(10) 0.2829(7) -0.0305(5) 0.042(3) Uani 0.316(7) 1 d . U . A 2
H33D H 0.592515 0.341807 -0.058122 0.063 Uiso 0.316(7) 1 calc GR . . A 2
H33E H 0.561186 0.245373 -0.048979 0.063 Uiso 0.316(7) 1 calc GR . . A 2
H33F H 0.674300 0.256064 -0.018803 0.063 Uiso 0.316(7) 1 calc GR . . A 2
C34A C 0.5867(10) 0.3397(8) 0.0562(5) 0.045(3) Uani 0.316(7) 1 d . U . A 2
H34D H 0.600140 0.395968 0.029628 0.067 Uiso 0.316(7) 1 calc GR . . A 2
H34E H 0.659141 0.303442 0.073128 0.067 Uiso 0.316(7) 1 calc GR . . A 2
H34F H 0.538668 0.351527 0.087322 0.067 Uiso 0.316(7) 1 calc GR . . A 2
C46A C -0.007(2) -0.3320(13) -0.0430(11) 0.066(5) Uani 0.195(7) 1 d D U . B 2
H46D H 0.072107 -0.359237 -0.044883 0.099 Uiso 0.195(7) 1 calc GR . . B 2
H46E H -0.042956 -0.312329 -0.082106 0.099 Uiso 0.195(7) 1 calc GR . . B 2
H46F H -0.047160 -0.375567 -0.017335 0.099 Uiso 0.195(7) 1 calc GR . . B 2
C47A C -0.1326(13) -0.2095(14) -0.0122(9) 0.048(4) Uani 0.195(7) 1 d D U . B 2
H47D H -0.170163 -0.251819 0.016286 0.072 Uiso 0.195(7) 1 calc GR . . B 2
H47E H -0.174954 -0.190819 -0.049635 0.072 Uiso 0.195(7) 1 calc GR . . B 2
H47F H -0.129939 -0.157567 0.001574 0.072 Uiso 0.195(7) 1 calc GR . . B 2
C48A C 0.0400(16) -0.1846(12) -0.0619(7) 0.044(4) Uani 0.195(7) 1 d D U . B 2
H48D H 0.025633 -0.129558 -0.050513 0.066 Uiso 0.195(7) 1 calc GR . . B 2
H48E H 0.005985 -0.173914 -0.100844 0.066 Uiso 0.195(7) 1 calc GR . . B 2
H48F H 0.121737 -0.204377 -0.062340 0.066 Uiso 0.195(7) 1 calc GR . . B 2
C59A C -0.1126(6) 0.4111(4) 0.3618(3) 0.0153(16) Uani 0.381(8) 1 d D U . C 2
C60A C -0.0447(9) 0.3415(6) 0.4117(4) 0.038(2) Uani 0.381(8) 1 d D U . C 2
H60D H -0.067586 0.284037 0.415728 0.057 Uiso 0.381(8) 1 calc GR . . C 2
H60E H -0.058630 0.358111 0.447771 0.057 Uiso 0.381(8) 1 calc GR . . C 2
H60F H 0.036014 0.337353 0.403792 0.057 Uiso 0.381(8) 1 calc GR . . C 2
C61A C -0.2182(10) 0.4165(10) 0.3860(6) 0.074(3) Uani 0.381(8) 1 d D U . C 2
H61D H -0.276652 0.445438 0.355165 0.111 Uiso 0.381(8) 1 calc GR . . C 2
H61E H -0.220569 0.451233 0.413931 0.111 Uiso 0.381(8) 1 calc GR . . C 2
H61F H -0.231976 0.356744 0.406086 0.111 Uiso 0.381(8) 1 calc GR . . C 2
C62A C -0.0612(10) 0.4979(7) 0.3575(6) 0.039(3) Uani 0.381(8) 1 d D U . C 2
H62D H 0.013785 0.492413 0.341057 0.059 Uiso 0.381(8) 1 calc GR . . C 2
H62E H -0.054643 0.505396 0.396459 0.059 Uiso 0.381(8) 1 calc GR . . C 2
H62F H -0.111146 0.549514 0.332417 0.059 Uiso 0.381(8) 1 calc GR . . C 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 1.914(2) . ?
Ni1 N2 1.916(2) . ?
Ni1 N3 1.929(2) . ?
Ni1 N4 1.929(2) . ?
Ni2 N5 1.910(2) 2_456 ?
Ni2 N5 1.910(2) . ?
Ni2 N7 1.915(2) 2_456 ?
Ni2 N7 1.915(2) . ?
N1 C1 1.381(3) . ?
N1 C4 1.394(3) . ?
N2 C6 1.379(3) . ?
N2 C9 1.377(3) . ?
N3 C11 1.380(3) . ?
N3 C14 1.377(3) . ?
N4 C16 1.374(3) . ?
N4 C19 1.384(3) . ?
N5 C63 1.381(3) . ?
N5 C66 1.378(3) . ?
N6 C66 1.319(4) . ?
N6 C67 1.321(3) . ?
N7 C67 1.378(3) . ?
N7 C70 1.384(3) . ?
C1 C2 1.424(4) . ?
C1 C20 1.398(4) . ?
C2 C3 1.351(4) . ?
C3 C4 1.432(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.393(4) . ?
C5 C21 1.495(3) . ?
C6 C7 1.437(3) . ?
C7 C8 1.343(4) . ?
C8 C9 1.435(3) . ?
C9 C10 1.389(4) . ?
C10 C11 1.387(4) . ?
C10 C35 1.488(3) . ?
C11 C12 1.438(4) . ?
C12 C13 1.346(4) . ?
C13 C14 1.431(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.380(4) . ?
C16 C17 1.443(3) . ?
C17 C18 1.354(4) . ?
C17 C65 1.463(4) . ?
C18 C19 1.435(3) . ?
C19 C20 1.386(4) . ?
C20 C49 1.494(3) . ?
C21 C22 1.388(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.389(4) . ?
C23 C27 1.539(4) . ?
C24 C25 1.399(4) . ?
C25 C26 1.385(4) . ?
C25 C31 1.534(6) . ?
C25 C31A 1.604(12) . ?
C27 C28 1.526(5) . ?
C27 C29 1.539(5) . ?
C27 C30 1.530(4) . ?
C35 C36 1.386(4) . ?
C35 C40 1.394(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.394(4) . ?
C37 C41 1.535(4) . ?
C38 C39 1.401(4) . ?
C39 C40 1.389(4) . ?
C39 C45 1.533(4) . ?
C41 C42 1.535(4) . ?
C41 C43 1.533(4) . ?
C41 C44 1.528(4) . ?
C45 C46 1.542(5) . ?
C45 C47 1.508(5) . ?
C45 C48 1.528(5) . ?
C45 C46A 1.499(15) . ?
C45 C47A 1.547(14) . ?
C45 C48A 1.484(14) . ?
C49 C50 1.393(4) . ?
C49 C54 1.387(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.388(5) . ?
C51 C55 1.537(4) . ?
C52 C53 1.378(5) . ?
C53 C54 1.400(4) . ?
C53 C59 1.672(8) . ?
C53 C59A 1.474(7) . ?
C55 C56 1.534(5) . ?
C55 C57 1.534(6) . ?
C55 C58 1.535(5) . ?
C63 C64 1.433(4) . ?
C63 C71 1.386(4) . ?
C64 C65 1.348(4) . ?
C65 C66 1.453(3) . ?
C67 C68 1.436(4) . ?
C68 C69 1.343(4) . ?
C69 C70 1.438(4) . ?
C70 C71 1.382(4) 2_456 ?
C71 C72 1.499(3) . ?
C72 C73 1.403(4) . ?
C72 C77 1.400(4) . ?
C73 C74 1.400(4) . ?
C73 C78 1.492(5) . ?
C74 C75 1.375(6) . ?
C75 C76 1.376(6) . ?
C75 C79 1.507(5) . ?
C76 C77 1.402(5) . ?
C77 C80 1.499(5) . ?
C31 C32 1.530(8) . ?
C31 C33 1.536(8) . ?
C31 C34 1.516(7) . ?
C59 C60 1.491(11) . ?
C59 C61 1.539(10) . ?
C59 C62 1.551(11) . ?
C31A C32A 1.541(17) . ?
C31A C33A 1.541(16) . ?
C31A C34A 1.484(17) . ?
C59A C60A 1.512(10) . ?
C59A C61A 1.388(12) . ?
C59A C62A 1.586(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 90.18(9) . . ?
N1 Ni1 N3 175.86(9) . . ?
N1 Ni1 N4 89.66(9) . . ?
N2 Ni1 N3 89.16(9) . . ?
N2 Ni1 N4 176.05(9) . . ?
N3 Ni1 N4 91.28(9) . . ?
N5 Ni2 N5 180.0 2_456 . ?
N5 Ni2 N7 89.10(9) 2_456 2_456 ?
N5 Ni2 N7 89.10(9) . . ?
N5 Ni2 N7 90.90(9) . 2_456 ?
N5 Ni2 N7 90.90(9) 2_456 . ?
N7 Ni2 N7 180.0 2_456 . ?
C1 N1 Ni1 127.96(17) . . ?
C1 N1 C4 104.7(2) . . ?
C4 N1 Ni1 126.82(16) . . ?
C6 N2 Ni1 127.50(17) . . ?
C9 N2 Ni1 126.93(17) . . ?
C9 N2 C6 105.4(2) . . ?
C11 N3 Ni1 128.79(17) . . ?
C14 N3 Ni1 126.44(17) . . ?
C14 N3 C11 104.8(2) . . ?
C16 N4 Ni1 126.52(17) . . ?
C16 N4 C19 105.1(2) . . ?
C19 N4 Ni1 128.10(17) . . ?
C63 N5 Ni2 127.65(17) . . ?
C66 N5 Ni2 127.31(17) . . ?
C66 N5 C63 105.0(2) . . ?
C66 N6 C67 119.9(2) . . ?
C67 N7 Ni2 126.94(17) . . ?
C67 N7 C70 104.5(2) . . ?
C70 N7 Ni2 128.59(18) . . ?
N1 C1 C2 110.7(2) . . ?
N1 C1 C20 125.7(2) . . ?
C20 C1 C2 123.4(2) . . ?
C3 C2 C1 107.3(2) . . ?
C2 C3 C4 107.1(2) . . ?
N1 C4 C3 110.0(2) . . ?
C5 C4 N1 124.2(2) . . ?
C5 C4 C3 125.3(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 C21 121.5(2) . . ?
C6 C5 C21 116.9(2) . . ?
N2 C6 C5 125.2(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 124.8(2) . . ?
C8 C7 C6 107.3(2) . . ?
C7 C8 C9 107.1(2) . . ?
N2 C9 C8 110.2(2) . . ?
N2 C9 C10 125.6(2) . . ?
C10 C9 C8 123.4(2) . . ?
C9 C10 C35 118.9(2) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 C35 119.8(2) . . ?
N3 C11 C10 124.2(2) . . ?
N3 C11 C12 110.4(2) . . ?
C10 C11 C12 125.4(2) . . ?
C13 C12 C11 106.9(2) . . ?
C12 C13 C14 107.0(2) . . ?
N3 C14 C13 110.8(2) . . ?
N3 C14 C15 124.1(2) . . ?
C15 C14 C13 123.8(2) . . ?
C14 C15 C16 123.6(2) . . ?
N4 C16 C15 124.8(2) . . ?
N4 C16 C17 110.8(2) . . ?
C15 C16 C17 124.4(2) . . ?
C16 C17 C65 122.8(2) . . ?
C18 C17 C16 106.5(2) . . ?
C18 C17 C65 130.0(2) . . ?
C17 C18 C19 107.2(2) . . ?
N4 C19 C18 110.4(2) . . ?
N4 C19 C20 124.4(2) . . ?
C20 C19 C18 124.8(2) . . ?
C1 C20 C49 118.3(2) . . ?
C19 C20 C1 120.8(2) . . ?
C19 C20 C49 120.7(2) . . ?
C22 C21 C5 118.5(2) . . ?
C22 C21 C26 119.3(2) . . ?
C26 C21 C5 122.2(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C27 119.1(2) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C27 122.9(2) . . ?
C23 C24 C25 122.1(3) . . ?
C24 C25 C31 120.0(3) . . ?
C24 C25 C31A 120.4(5) . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C31 121.2(3) . . ?
C26 C25 C31A 120.0(5) . . ?
C25 C26 C21 121.0(2) . . ?
C28 C27 C23 109.6(2) . . ?
C28 C27 C29 109.3(3) . . ?
C28 C27 C30 108.3(3) . . ?
C29 C27 C23 108.5(3) . . ?
C30 C27 C23 112.5(3) . . ?
C30 C27 C29 108.6(3) . . ?
C36 C35 C10 121.3(2) . . ?
C36 C35 C40 119.8(2) . . ?
C40 C35 C10 118.9(2) . . ?
C35 C36 C37 121.0(2) . . ?
C36 C37 C41 118.5(2) . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C41 123.8(2) . . ?
C37 C38 C39 122.6(2) . . ?
C38 C39 C45 121.4(2) . . ?
C40 C39 C38 117.7(2) . . ?
C40 C39 C45 120.9(3) . . ?
C39 C40 C35 121.2(2) . . ?
C37 C41 C42 109.1(2) . . ?
C43 C41 C37 111.5(2) . . ?
C43 C41 C42 108.6(2) . . ?
C44 C41 C37 109.9(2) . . ?
C44 C41 C42 109.1(3) . . ?
C44 C41 C43 108.5(3) . . ?
C39 C45 C46 108.3(3) . . ?
C39 C45 C47A 106.7(8) . . ?
C47 C45 C39 111.5(3) . . ?
C47 C45 C46 108.6(3) . . ?
C47 C45 C48 110.1(4) . . ?
C48 C45 C39 112.6(3) . . ?
C48 C45 C46 105.5(4) . . ?
C46A C45 C39 111.2(10) . . ?
C46A C45 C47A 113.2(13) . . ?
C48A C45 C39 111.1(8) . . ?
C48A C45 C46A 109.0(13) . . ?
C48A C45 C47A 105.6(11) . . ?
C50 C49 C20 119.6(2) . . ?
C54 C49 C20 121.0(2) . . ?
C54 C49 C50 119.4(3) . . ?
C51 C50 C49 121.2(3) . . ?
C50 C51 C55 122.7(3) . . ?
C52 C51 C50 117.7(3) . . ?
C52 C51 C55 119.6(3) . . ?
C53 C52 C51 122.7(3) . . ?
C52 C53 C54 118.5(3) . . ?
C52 C53 C59 127.3(4) . . ?
C52 C53 C59A 113.9(4) . . ?
C54 C53 C59 112.8(4) . . ?
C54 C53 C59A 126.5(4) . . ?
C49 C54 C53 120.5(3) . . ?
C56 C55 C51 108.0(3) . . ?
C56 C55 C57 109.2(4) . . ?
C56 C55 C58 109.1(3) . . ?
C57 C55 C51 111.8(3) . . ?
C57 C55 C58 108.1(3) . . ?
C58 C55 C51 110.6(3) . . ?
N5 C63 C64 110.3(2) . . ?
N5 C63 C71 126.2(2) . . ?
C71 C63 C64 123.4(2) . . ?
C65 C64 C63 108.0(2) . . ?
C64 C65 C17 126.6(2) . . ?
C64 C65 C66 105.9(2) . . ?
C66 C65 C17 127.4(2) . . ?
N5 C66 C65 110.7(2) . . ?
N6 C66 N5 128.3(2) . . ?
N6 C66 C65 121.0(2) . . ?
N6 C67 N7 128.5(2) . . ?
N6 C67 C68 120.5(2) . . ?
N7 C67 C68 111.0(2) . . ?
C69 C68 C67 106.9(2) . . ?
C68 C69 C70 107.1(2) . . ?
N7 C70 C69 110.6(2) . . ?
C71 C70 N7 125.0(2) 2_456 . ?
C71 C70 C69 124.4(2) 2_456 . ?
C63 C71 C72 117.9(2) . . ?
C70 C71 C63 121.6(2) 2_456 . ?
C70 C71 C72 120.5(2) 2_456 . ?
C73 C72 C71 119.1(3) . . ?
C77 C72 C71 120.8(3) . . ?
C77 C72 C73 119.9(3) . . ?
C72 C73 C78 121.5(3) . . ?
C74 C73 C72 119.0(3) . . ?
C74 C73 C78 119.5(3) . . ?
C75 C74 C73 122.1(4) . . ?
C74 C75 C76 117.8(3) . . ?
C74 C75 C79 120.6(4) . . ?
C76 C75 C79 121.6(4) . . ?
C75 C76 C77 122.9(4) . . ?
C72 C77 C76 118.2(3) . . ?
C72 C77 C80 121.5(3) . . ?
C76 C77 C80 120.4(3) . . ?
C25 C31 C33 110.2(4) . . ?
C32 C31 C25 110.3(4) . . ?
C32 C31 C33 108.3(5) . . ?
C34 C31 C25 109.7(4) . . ?
C34 C31 C32 110.7(5) . . ?
C34 C31 C33 107.5(5) . . ?
C60 C59 C53 115.6(6) . . ?
C60 C59 C61 110.8(8) . . ?
C60 C59 C62 112.7(8) . . ?
C61 C59 C53 102.9(6) . . ?
C61 C59 C62 109.4(8) . . ?
C62 C59 C53 104.7(7) . . ?
C32A C31A C25 109.7(9) . . ?
C32A C31A C33A 106.1(10) . . ?
C33A C31A C25 103.9(9) . . ?
C34A C31A C25 116.6(9) . . ?
C34A C31A C32A 109.4(11) . . ?
C34A C31A C33A 110.6(10) . . ?
C53 C59A C60A 109.5(6) . . ?
C53 C59A C62A 109.6(7) . . ?
C60A C59A C62A 104.0(7) . . ?
C61A C59A C53 121.8(8) . . ?
C61A C59A C60A 99.6(8) . . ?
C61A C59A C62A 110.6(9) . . ?

_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 0.000 0.000 0.000 6 0 ' '
2 0.031 -0.077 0.500 1349 410 ' '

_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 2.798
_oxdiff_exptl_absorpt_empirical_full_min 0.410
####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2310179'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H168 N14 Ni3'
_chemical_formula_sum            'C160 H168 N14 Ni3'
_chemical_formula_weight         2463.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 Ni3 N12'
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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.4956(3)
_cell_length_b                   19.5137(8)
_cell_length_c                   27.9638(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.4471(18)
_cell_angle_gamma                90
_cell_volume                     8903.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17711
_cell_measurement_temperature    100.2(5)
_cell_measurement_theta_max      71.3570
_cell_measurement_theta_min      3.7020
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0468
_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       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126260
_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         66.599
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(5)
_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    -44.00  13.00   1.00    7.50    --  -34.73  57.00-150.00   57
  2  ω    -25.00  30.00   1.00    7.50    --  -34.73  57.00   0.00   55
  3  ω    -49.00  33.00   1.00    7.50    --  -34.73  57.00  90.00   82
  4  ω    -53.00 -23.00   1.00    7.50    --  -34.73  77.00 -90.00   30
  5  ω    -19.00  29.00   1.00    7.50    --  -34.73  77.00 -90.00   48
  6  ω      9.00  99.00   1.00    7.50    --   34.73  77.00  30.00   90
  7  ω     23.00  87.00   1.00    7.50    --   34.73-125.00-150.00   64
  8  ω      8.00  48.00   1.00    7.50    --   34.73  77.00-150.00   40
  9  ω     17.00 102.00   1.00    7.50    --   34.73  38.00 -30.00   85
 10  ω      1.00  74.00   1.00    7.50    --   34.73 -99.00   0.00   73
 11  ω    -33.00  47.00   1.00    7.50    --   34.73 -57.00  90.00   80
 12  ω      8.00 102.00   1.00    7.50    --   34.73  77.00 -30.00   94
 13  ω     60.00  94.00   1.00    7.50    --   34.73  77.00  90.00   34
 14  ω     19.00 102.00   1.00    7.50    --   34.73  57.00-150.00   83
 15  ω     -3.00  24.00   1.00    7.50    --   34.73  96.00  16.00   27
 16  ω     62.00 101.00   1.00    7.50    --   34.73  77.00-150.00   39
 17  ω     -1.00  26.00   1.00    7.50    --   34.73  94.00 -94.84   27
 18  ω     13.00 102.00   1.00    7.50    --   34.73  29.00 163.00   89
 19  ω     10.00  74.00   1.00    7.50    --   34.73  77.00 120.00   64
 20  ω      8.00  53.00   1.00    7.50    --   34.73  77.00  90.00   45
 21  ω    -32.00  54.00   1.00    7.50    --   34.73 -38.00-150.00   86
 22  ω     79.00 105.00   1.00   27.50    --  105.25  77.00 150.00   26
 23  ω    114.00 173.00   1.00   27.50    --  105.25  77.00 -30.00   59
 24  ω    125.00 173.00   1.00   27.50    --  105.25  77.00  30.00   48
 25  ω     79.00 105.00   1.00   27.50    --  105.25  77.00 -30.00   26
 26  ω    116.00 172.00   1.00   27.50    --  105.25  77.00  90.00   56
 27  ω     84.00 113.00   1.00   27.50    --  105.25  30.00-180.00   29
 28  ω     79.00 105.00   1.00   27.50    --  105.25  77.00-120.00   26
 29  ω    144.00 170.00   1.00   27.50    --  105.25  77.00-120.00   26
 30  ω     79.00 105.00   1.00   27.50    --  105.25  77.00-180.00   26
 31  ω     79.00 105.00   1.00   27.50    --  105.25  77.00  30.00   26
 32  ω     79.00 104.00   1.00   27.50    --  105.25  77.00  90.00   25
 33  ω     87.00 113.00   1.00   27.50    --  105.25  61.00  90.00   26
 34  ω    133.00 169.00   1.00   27.50    --  105.25  77.00 -90.00   36
 35  ω     87.00 113.00   1.00   27.50    --  105.25  61.00-150.00   26
 36  ω     38.00 131.00   1.00   27.50    --  105.25 -77.00 150.00   93
 37  ω     79.00 105.00   1.00   27.50    --  105.25  77.00 -90.00   26
 38  ω    131.00 166.00   1.00   27.50    --  105.25  61.00 120.00   35
 39  ω     87.00 116.00   1.00   27.50    --  105.25  61.00 120.00   29
 40  ω     87.00 121.00   1.00   27.50    --  105.25  61.00   0.00   34
 41  ω     87.00 113.00   1.00   27.50    --  105.25  61.00 -90.00   26
 42  ω     36.00 116.00   1.00   27.50    --  105.25-111.00 150.00   80
 43  ω     87.00 113.00   1.00   27.50    --  105.25  61.00  30.00   26
 44  ω    120.00 172.00   1.00   27.50    --  105.25  61.00 150.00   52
 45  ω     57.00 123.00   1.00   27.50    --  105.25 -77.00   0.00   66
 46  ω     87.00 113.00   1.00   27.50    --  105.25  61.00-120.00   26
 47  ω    121.00 173.00   1.00   27.50    --  105.25  77.00   0.00   52
 48  ω     79.00 105.00   1.00   27.50    --  105.25  77.00 120.00   26
 49  ω     87.00 113.00   1.00   27.50    --  105.25  61.00 -30.00   26
 50  ω     87.00 113.00   1.00   27.50    --  105.25  61.00 150.00   26
 51  ω     84.00 112.00   1.00   27.50    --  105.25  30.00  60.00   28
 52  ω     84.00 114.00   1.00   27.50    --  105.25  30.00-120.00   30
 53  ω     84.00 113.00   1.00   27.50    --  105.25  30.00  90.00   29
 54  ω     84.00 113.00   1.00   27.50    --  105.25  30.00-150.00   29
 55  ω     87.00 113.00   1.00   27.50    --  105.25  61.00  60.00   26
 56  ω     79.00 104.00   1.00   27.50    --  105.25  77.00   0.00   25
 57  ω     84.00 111.00   1.00   27.50    --  105.25  30.00 -30.00   27
 58  ω     84.00 111.00   1.00   27.50    --  105.25  30.00 -60.00   27
 59  ω     87.00 113.00   1.00   27.50    --  105.25  61.00 -60.00   26
 60  ω     84.00 119.00   1.00   27.50    --  105.25  30.00   0.00   35
 61  ω     85.00 123.00   1.00   27.50    --  105.25  30.00 120.00   38
 62  ω     82.00 108.00   1.00   27.50    --  105.25 -94.00   0.00   26
 63  ω    122.00 169.00   1.00   27.50    --  105.25  77.00 -60.00   47
 64  ω    123.00 173.00   1.00   27.50    --  105.25  77.00  60.00   50
 65  ω     52.00 111.00   1.00   27.50    --  105.25-111.00 -30.00   59
 66  ω    123.00 173.00   1.00   27.50    --  105.25  77.00-150.00   50
 67  ω     79.00 105.00   1.00   27.50    --  105.25  77.00 -60.00   26
 68  ω     79.00 105.00   1.00   27.50    --  105.25  77.00-150.00   26
 69  ω    129.00 172.00   1.00   27.50    --  105.25  30.00 -90.00   43
 70  ω     36.00  76.00   1.00   27.50    --  105.25 -94.00   0.00   40
 71  ω     84.00 111.00   1.00   27.50    --  105.25  30.00 -90.00   27
 72  ω    123.00 173.00   1.00   27.50    --  105.25  77.00-180.00   50
 73  ω    142.00 171.00   1.00   27.50    --  105.25  77.00 150.00   29
 74  ω     79.00 104.00   1.00   27.50    --  105.25  77.00  60.00   25
 75  ω     87.00 113.00   1.00   27.50    --  105.25  61.00-180.00   26
;
_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      0.0207035000
_diffrn_orient_matrix_UB_12      -0.0770000000
_diffrn_orient_matrix_UB_13      0.0023712000
_diffrn_orient_matrix_UB_21      -0.0793293000
_diffrn_orient_matrix_UB_22      -0.0145109000
_diffrn_orient_matrix_UB_23      0.0212889000
_diffrn_orient_matrix_UB_31      -0.0468696000
_diffrn_orient_matrix_UB_32      -0.0095389000
_diffrn_orient_matrix_UB_33      -0.0514033000
_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                10217
_reflns_number_total             15742
_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.
 
 _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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.126
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.3089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C52(H52A,H52B,H52C)
2.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C4(H4), C8(H8), C3(H3), C59(H59), C63(H63), C28(H28), C74(H74),
 C13(H13), C49(H49), C35(H35), C27(H27), C61(H61), C33(H33), C76(H76), C17(H17),
  C18(H18), C23(H23), C22(H22), C45(H45), C47(H47)
2.c Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C37(H37A,H37B,
 H37C), C79(H79A,H79B,H79C), C39(H39A,H39B,H39C), C80(H80A,H80B,H80C), C69(H69A,
 H69B,H69C), C71(H71A,H71B,H71C), C57(H57A,H57B,H57C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C), C65(H65A,H65B,H65C), C70(H70A,H70B,H70C), C67(H67A,H67B,
 H67C), C55(H55A,H55B,H55C), C66(H66A,H66B,H66C), C56(H56A,H56B,H56C), C51(H51A,
 H51B,H51C), C53(H53A,H53B,H53C)
;
_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 0.250000 0.85679(5) 0.250000 0.0330(3) Uani 1 2 d S T P . .
Ni2 Ni 0.10906(4) 0.72644(5) 0.51249(2) 0.0509(3) Uani 1 1 d . . . . .
N1 N 0.33277(17) 0.85803(18) 0.30515(11) 0.0349(7) Uani 1 1 d . . . . .
N2 N 0.16808(17) 0.85653(19) 0.29092(11) 0.0383(8) Uani 1 1 d . . . . .
N3 N 0.25145(18) 0.8235(2) 0.36451(12) 0.0417(8) Uani 1 1 d . . . . .
N4 N 0.1890(2) 0.7480(2) 0.47203(13) 0.0519(10) Uani 1 1 d . . . . .
N6 N 0.0286(2) 0.7017(2) 0.55254(13) 0.0530(10) Uani 1 1 d . . . . .
N7 N 0.03434(19) 0.7924(2) 0.47767(13) 0.0520(10) Uani 1 1 d . . . . .
C5 C 0.3240(2) 0.8462(2) 0.35133(14) 0.0379(9) Uani 1 1 d . . . . .
C2 C 0.4140(2) 0.8799(2) 0.30639(13) 0.0358(8) Uani 1 1 d . . . . .
C6 C 0.1781(2) 0.8392(2) 0.33753(14) 0.0403(9) Uani 1 1 d . . . . .
N5 N 0.1857(2) 0.6633(2) 0.54855(14) 0.0545(10) Uani 1 1 d . . . . .
C11 C 0.1747(2) 0.7835(3) 0.42855(14) 0.0454(10) Uani 1 1 d . . . . .
C10 C 0.1030(2) 0.8158(3) 0.40728(14) 0.0460(11) Uani 1 1 d . . . . .
C31 C -0.1482(2) 0.8580(3) 0.58801(16) 0.0520(11) Uani 1 1 d . . . . .
H31 H -0.101389 0.853342 0.612037 0.062 Uiso 1 1 calc R . . . .
C30 C -0.1460(3) 0.8294(3) 0.54303(16) 0.0555(13) Uani 1 1 d . . . . .
C9 C 0.08306(19) 0.8712(2) 0.27992(14) 0.0372(9) Uani 1 1 d . . . . .
C29 C 0.0405(2) 0.8262(3) 0.43422(15) 0.0496(11) Uani 1 1 d . . . . .
C1 C 0.45416(19) 0.8854(2) 0.26693(14) 0.0377(9) Uani 1 1 d . . . . .
C14 C 0.2717(2) 0.7314(3) 0.47796(15) 0.0468(10) Uani 1 1 d . . . . .
C77 C 0.6005(2) 0.8454(3) 0.28453(15) 0.0519(12) Uani 1 1 d . . . . .
C4 C 0.3954(2) 0.8621(2) 0.38356(14) 0.0398(9) Uani 1 1 d . . . . .
H4 H 0.403076 0.858465 0.417803 0.048 Uiso 1 1 calc R . . . .
C26 C -0.0333(2) 0.8213(3) 0.49355(15) 0.0558(13) Uani 1 1 d . . . . .
C58 C 0.3999(2) 0.6763(2) 0.51790(14) 0.0421(9) Uani 1 1 d . . . . .
C34 C -0.2849(2) 0.8717(3) 0.51761(16) 0.0516(12) Uani 1 1 d . . . . .
C8 C 0.0441(2) 0.8606(2) 0.32045(15) 0.0426(10) Uani 1 1 d . . . . .
H8 H -0.012636 0.866646 0.321842 0.051 Uiso 1 1 calc R . . . .
C72 C 0.5445(2) 0.9010(3) 0.27713(14) 0.0446(11) Uani 1 1 d . . . . .
C25 C -0.0710(3) 0.7954(3) 0.53171(17) 0.0583(13) Uani 1 1 d . . . . .
C3 C 0.4512(2) 0.8836(2) 0.35556(13) 0.0380(9) Uani 1 1 d . . . . .
H3 H 0.505416 0.898570 0.366843 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2492(2) 0.7884(3) 0.40837(14) 0.0456(10) Uani 1 1 d . . . . .
C7 C 0.1032(2) 0.8397(3) 0.35849(14) 0.0420(10) Uani 1 1 d . . . . .
C73 C 0.5710(2) 0.9670(3) 0.28377(16) 0.0525(12) Uani 1 1 d . . . . .
C59 C 0.4547(3) 0.6972(2) 0.55799(15) 0.0429(9) Uani 1 1 d . . . . .
H59 H 0.434737 0.721218 0.583421 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3116(3) 0.6911(3) 0.51513(15) 0.0499(11) Uani 1 1 d . . . . .
C63 C 0.4301(3) 0.6410(2) 0.48031(16) 0.0493(10) Uani 1 1 d . . . . .
H63 H 0.392957 0.625795 0.453165 0.059 Uiso 1 1 calc R . . . .
C28 C -0.0205(3) 0.8773(3) 0.42432(16) 0.0544(12) Uani 1 1 d . . . . .
H28 H -0.028448 0.907072 0.397161 0.065 Uiso 1 1 calc R . . . .
C74 C 0.6552(3) 0.9789(3) 0.29881(17) 0.0627(14) Uani 1 1 d . . . . .
H74 H 0.673934 1.024706 0.304002 0.075 Uiso 1 1 calc R . . . .
C32 C -0.2168(3) 0.8937(3) 0.59979(16) 0.0515(11) Uani 1 1 d . . . . .
C13 C 0.3098(2) 0.7572(3) 0.43947(15) 0.0465(10) Uani 1 1 d . . . . .
H13 H 0.366099 0.753634 0.435977 0.056 Uiso 1 1 calc R . . . .
C78 C 0.8013(3) 0.9416(5) 0.32396(19) 0.093(3) Uani 1 1 d . . . . .
H78A H 0.815403 0.986771 0.312205 0.140 Uiso 1 1 calc GR . . . .
H78B H 0.835416 0.906553 0.311641 0.140 Uiso 1 1 calc GR . . . .
H78C H 0.811039 0.941290 0.359381 0.140 Uiso 1 1 calc GR . . . .
C49 C 0.0760(3) 0.5480(3) 0.67416(16) 0.0492(10) Uani 1 1 d . . . . .
H49 H 0.066275 0.592531 0.685746 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2690(3) 0.6587(3) 0.54809(16) 0.0504(11) Uani 1 1 d . . . . .
C24 C -0.0448(3) 0.7346(3) 0.55542(17) 0.0613(14) Uani 1 1 d . . . . .
C35 C -0.2159(3) 0.8358(3) 0.50754(17) 0.0589(13) Uani 1 1 d . . . . .
H35 H -0.216199 0.815481 0.476635 0.071 Uiso 1 1 calc R . . . .
C27 C -0.0654(3) 0.8753(3) 0.46140(16) 0.0570(13) Uani 1 1 d . . . . .
H27 H -0.110007 0.904547 0.465324 0.068 Uiso 1 1 calc R . . . .
C60 C 0.5366(3) 0.6837(2) 0.56129(16) 0.0449(10) Uani 1 1 d . . . . .
C19 C 0.1697(3) 0.6141(3) 0.58150(16) 0.0579(13) Uani 1 1 d . . . . .
C36 C -0.3568(3) 0.8815(3) 0.47610(17) 0.0543(12) Uani 1 1 d . . . . .
C75 C 0.7106(3) 0.9264(4) 0.30617(17) 0.074(2) Uani 1 1 d . . . . .
C61 C 0.5655(3) 0.6479(3) 0.52313(17) 0.0513(11) Uani 1 1 d . . . . .
H61 H 0.622121 0.637187 0.525743 0.062 Uiso 1 1 calc R . . . .
C33 C -0.2839(3) 0.8992(3) 0.56320(16) 0.0531(12) Uani 1 1 d . . . . .
H33 H -0.331149 0.923069 0.569989 0.064 Uiso 1 1 calc R . . . .
C38 C -0.3925(3) 0.8125(3) 0.46193(19) 0.0635(14) Uani 1 1 d . . . . .
H38A H -0.350626 0.783606 0.450577 0.095 Uiso 1 1 calc GR . . . .
H38B H -0.438935 0.817878 0.435992 0.095 Uiso 1 1 calc GR . . . .
H38C H -0.411345 0.790891 0.489970 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.0289(3) 0.6432(3) 0.58141(17) 0.0570(12) Uani 1 1 d . . . . .
C76 C 0.6839(3) 0.8601(4) 0.29846(18) 0.0640(15) Uani 1 1 d . . . . .
H76 H 0.722453 0.823700 0.302620 0.077 Uiso 1 1 calc R . . . .
C62 C 0.5136(3) 0.6281(2) 0.48230(17) 0.0491(10) Uani 1 1 d . . . . .
C40 C -0.2144(3) 0.9261(3) 0.65083(16) 0.0556(12) Uani 1 1 d . . . . .
C68 C 0.5946(3) 0.7052(3) 0.60709(17) 0.0562(12) Uani 1 1 d . . . . .
C20 C 0.0932(3) 0.5994(3) 0.59412(16) 0.0560(12) Uani 1 1 d . . . . .
C17 C 0.3040(3) 0.6079(3) 0.58122(17) 0.0567(12) Uani 1 1 d . . . . .
H17 H 0.360279 0.595585 0.587767 0.068 Uiso 1 1 calc R . . . .
C42 C -0.1946(3) 0.8710(3) 0.68859(16) 0.0558(12) Uani 1 1 d . . . . .
H42A H -0.237412 0.835795 0.684208 0.084 Uiso 1 1 calc GR . . . .
H42B H -0.191706 0.891191 0.720873 0.084 Uiso 1 1 calc GR . . . .
H42C H -0.141648 0.850102 0.685213 0.084 Uiso 1 1 calc GR . . . .
C37 C -0.3242(3) 0.9152(3) 0.43296(18) 0.0654(15) Uani 1 1 d . . . . .
H37A H -0.292728 0.956304 0.443983 0.098 Uiso 1 1 calc GR . . . .
H37B H -0.370392 0.928014 0.408411 0.098 Uiso 1 1 calc GR . . . .
H37C H -0.288772 0.882822 0.419019 0.098 Uiso 1 1 calc GR . . . .
C79 C 0.5129(3) 1.0280(3) 0.2782(2) 0.0671(14) Uani 1 1 d . . . . .
H79A H 0.470383 1.020716 0.250284 0.101 Uiso 1 1 calc GR . . . .
H79B H 0.543608 1.069796 0.273263 0.101 Uiso 1 1 calc GR . . . .
H79C H 0.487199 1.032903 0.307478 0.101 Uiso 1 1 calc GR . . . .
C39 C -0.4243(3) 0.9291(4) 0.4908(2) 0.0726(16) Uani 1 1 d . . . . .
H39A H -0.446684 0.908892 0.518161 0.109 Uiso 1 1 calc GR . . . .
H39B H -0.468240 0.934409 0.463380 0.109 Uiso 1 1 calc GR . . . .
H39C H -0.400655 0.974070 0.500123 0.109 Uiso 1 1 calc GR . . . .
C80 C 0.5731(3) 0.7727(3) 0.2799(2) 0.0674(15) Uani 1 1 d . . . . .
H80A H 0.539303 0.762233 0.305023 0.101 Uiso 1 1 calc GR . . . .
H80B H 0.621135 0.742481 0.283736 0.101 Uiso 1 1 calc GR . . . .
H80C H 0.540938 0.765408 0.247986 0.101 Uiso 1 1 calc GR . . . .
C54 C 0.0699(4) 0.4970(3) 0.75692(18) 0.0673(14) Uani 1 1 d . . . . .
C48 C 0.0771(3) 0.4908(3) 0.70445(19) 0.0628(13) Uani 1 1 d . . . . .
C69 C 0.6847(3) 0.7012(4) 0.6002(2) 0.0800(19) Uani 1 1 d . . . . .
H69A H 0.696548 0.655326 0.588650 0.120 Uiso 1 1 calc GR . . . .
H69B H 0.719498 0.710105 0.631069 0.120 Uiso 1 1 calc GR . . . .
H69C H 0.695871 0.735442 0.576368 0.120 Uiso 1 1 calc GR . . . .
C18 C 0.2426(3) 0.5808(3) 0.60149(19) 0.0626(13) Uani 1 1 d . . . . .
H18 H 0.247458 0.545427 0.625092 0.075 Uiso 1 1 calc R . . . .
C23 C -0.0887(3) 0.6938(3) 0.5872(2) 0.0588(13) Uani 1 1 d . . . . .
H23 H -0.139276 0.706125 0.597319 0.071 Uiso 1 1 calc R . . . .
C44 C 0.0896(3) 0.5379(3) 0.62617(18) 0.0581(12) Uani 1 1 d . . . . .
C64 C 0.5446(4) 0.5927(3) 0.43972(19) 0.0610(13) Uani 1 1 d . . . . .
C71 C 0.5783(4) 0.6575(4) 0.6481(2) 0.0772(18) Uani 1 1 d . . . . .
H71A H 0.520717 0.661112 0.652645 0.116 Uiso 1 1 calc GR . . . .
H71B H 0.613490 0.670651 0.678019 0.116 Uiso 1 1 calc GR . . . .
H71C H 0.590412 0.610135 0.639818 0.116 Uiso 1 1 calc GR . . . .
C22 C -0.0489(3) 0.6394(3) 0.59919(19) 0.0638(14) Uani 1 1 d . . . . .
H22 H -0.067092 0.602373 0.616911 0.077 Uiso 1 1 calc R . . . .
C57 C 0.0518(7) 0.5646(5) 0.7723(3) 0.131(4) Uani 1 1 d . . . . .
H57A H 0.093364 0.596608 0.764103 0.196 Uiso 1 1 calc GR . . . .
H57B H 0.051810 0.564715 0.807320 0.196 Uiso 1 1 calc GR . . . .
H57C H -0.002322 0.578599 0.755900 0.196 Uiso 1 1 calc GR . . . .
C46 C 0.1095(3) 0.4159(3) 0.6386(2) 0.0630(13) Uani 1 1 d . . . . .
C45 C 0.1054(3) 0.4728(3) 0.60918(19) 0.0590(12) Uani 1 1 d . . . . .
H45 H 0.113470 0.467498 0.576444 0.071 Uiso 1 1 calc R . . . .
C41 C -0.1461(4) 0.9806(4) 0.6568(2) 0.0796(17) Uani 1 1 d . . . . .
H41A H -0.092924 0.958236 0.656526 0.119 Uiso 1 1 calc GR . . . .
H41B H -0.145880 1.004576 0.687640 0.119 Uiso 1 1 calc GR . . . .
H41C H -0.155878 1.013547 0.630188 0.119 Uiso 1 1 calc GR . . . .
C43 C -0.2954(4) 0.9586(3) 0.6576(2) 0.0700(15) Uani 1 1 d . . . . .
H43A H -0.308264 0.995669 0.634049 0.105 Uiso 1 1 calc GR . . . .
H43B H -0.291382 0.977260 0.690403 0.105 Uiso 1 1 calc GR . . . .
H43C H -0.338784 0.923967 0.652723 0.105 Uiso 1 1 calc GR . . . .
C47 C 0.0964(4) 0.4269(3) 0.6872(2) 0.0680(14) Uani 1 1 d . . . . .
H47 H 0.101135 0.389039 0.708818 0.082 Uiso 1 1 calc R . . . .
C65 C 0.5399(6) 0.6455(4) 0.3987(2) 0.090(2) Uani 1 1 d . . . . .
H65A H 0.483698 0.647593 0.381577 0.136 Uiso 1 1 calc GR . . . .
H65B H 0.577141 0.632017 0.376102 0.136 Uiso 1 1 calc GR . . . .
H65C H 0.555872 0.690673 0.412282 0.136 Uiso 1 1 calc GR . . . .
C70 C 0.5773(3) 0.7800(4) 0.6197(2) 0.0756(17) Uani 1 1 d . . . . .
H70A H 0.600601 0.810757 0.597514 0.113 Uiso 1 1 calc GR . . . .
H70B H 0.602393 0.789679 0.652965 0.113 Uiso 1 1 calc GR . . . .
H70C H 0.518008 0.787319 0.616532 0.113 Uiso 1 1 calc GR . . . .
C50 C 0.1332(4) 0.3438(3) 0.6204(2) 0.0759(16) Uani 1 1 d . . . . .
C67 C 0.4974(5) 0.5290(4) 0.4244(3) 0.092(2) Uani 1 1 d . . . . .
H67A H 0.499862 0.497617 0.451916 0.138 Uiso 1 1 calc GR . . . .
H67B H 0.521320 0.506668 0.398291 0.138 Uiso 1 1 calc GR . . . .
H67C H 0.440185 0.540869 0.412808 0.138 Uiso 1 1 calc GR . . . .
C52 C 0.2135(6) 0.3279(5) 0.6401(4) 0.119(3) Uani 1 1 d . . . . .
H52A H 0.218682 0.328499 0.675479 0.179 Uiso 1 1 calc R . . . .
H52B H 0.227526 0.282231 0.629277 0.179 Uiso 1 1 calc R . . . .
H52C H 0.250908 0.361834 0.629482 0.179 Uiso 1 1 calc R . . . .
C55 C 0.1474(5) 0.4734(5) 0.7890(3) 0.101(2) Uani 1 1 d . . . . .
H55A H 0.145354 0.423608 0.793427 0.152 Uiso 1 1 calc GR . . . .
H55B H 0.151363 0.496027 0.820574 0.152 Uiso 1 1 calc GR . . . .
H55C H 0.195349 0.485240 0.773792 0.152 Uiso 1 1 calc GR . . . .
C66 C 0.6361(4) 0.5738(5) 0.4516(3) 0.110(3) Uani 1 1 d . . . . .
H66A H 0.667549 0.614455 0.463608 0.165 Uiso 1 1 calc GR . . . .
H66B H 0.655712 0.557110 0.422258 0.165 Uiso 1 1 calc GR . . . .
H66C H 0.643140 0.537921 0.476323 0.165 Uiso 1 1 calc GR . . . .
C56 C 0.0004(5) 0.4487(5) 0.7683(3) 0.107(3) Uani 1 1 d . . . . .
H56A H -0.047156 0.453274 0.743014 0.161 Uiso 1 1 calc GR . . . .
H56B H -0.015370 0.461157 0.799628 0.161 Uiso 1 1 calc GR . . . .
H56C H 0.019841 0.401202 0.769474 0.161 Uiso 1 1 calc GR . . . .
C51 C 0.1271(5) 0.3425(5) 0.5655(3) 0.111(3) Uani 1 1 d . . . . .
H51A H 0.069756 0.336175 0.551089 0.167 Uiso 1 1 calc GR . . . .
H51B H 0.160119 0.304600 0.555817 0.167 Uiso 1 1 calc GR . . . .
H51C H 0.147489 0.385926 0.554264 0.167 Uiso 1 1 calc GR . . . .
C53 C 0.0729(8) 0.2911(5) 0.6387(4) 0.156(5) Uani 1 1 d . . . . .
H53A H 0.073652 0.296877 0.673601 0.234 Uiso 1 1 calc GR . . . .
H53B H 0.090019 0.244379 0.632102 0.234 Uiso 1 1 calc GR . . . .
H53C H 0.017243 0.299077 0.621921 0.234 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.904(3) . ?
Ni1 N1 1.904(3) 2 ?
Ni1 N2 1.895(3) . ?
Ni1 N2 1.895(3) 2 ?
Ni2 N4 1.906(3) . ?
Ni2 N6 1.920(4) . ?
Ni2 N7 1.942(4) . ?
Ni2 N5 1.939(4) . ?
N1 C5 1.340(5) . ?
N1 C2 1.402(4) . ?
N2 C6 1.333(5) . ?
N2 C9 1.420(4) . ?
N3 C5 1.377(5) . ?
N3 C6 1.363(5) . ?
N3 C12 1.410(5) . ?
N4 C11 1.389(6) . ?
N4 C14 1.389(5) . ?
N6 C24 1.383(6) . ?
N6 C21 1.398(7) . ?
N7 C29 1.399(6) . ?
N7 C26 1.379(6) . ?
C5 C4 1.409(5) . ?
C2 C1 1.372(5) . ?
C2 C3 1.423(5) . ?
C6 C7 1.443(5) . ?
N5 C16 1.378(6) . ?
N5 C19 1.382(6) . ?
C11 C10 1.395(6) . ?
C11 C12 1.428(5) . ?
C10 C29 1.378(6) . ?
C10 C7 1.443(6) . ?
C31 C30 1.381(7) . ?
C31 C32 1.409(7) . ?
C30 C25 1.478(7) . ?
C30 C35 1.412(6) . ?
C9 C1 1.391(5) 2 ?
C9 C8 1.398(5) . ?
C29 C28 1.414(7) . ?
C1 C72 1.506(4) . ?
C14 C15 1.389(6) . ?
C14 C13 1.417(6) . ?
C77 C72 1.421(7) . ?
C77 C76 1.403(6) . ?
C77 C80 1.489(8) . ?
C4 C3 1.359(5) . ?
C26 C25 1.406(7) . ?
C26 C27 1.436(8) . ?
C58 C59 1.394(6) . ?
C58 C15 1.476(6) . ?
C58 C63 1.407(6) . ?
C34 C35 1.399(7) . ?
C34 C36 1.545(6) . ?
C34 C33 1.381(7) . ?
C8 C7 1.395(6) . ?
C72 C73 1.364(7) . ?
C25 C24 1.397(8) . ?
C12 C13 1.368(6) . ?
C73 C74 1.409(6) . ?
C73 C79 1.523(8) . ?
C59 C60 1.367(6) . ?
C15 C16 1.391(6) . ?
C63 C62 1.394(7) . ?
C28 C27 1.361(6) . ?
C74 C75 1.369(9) . ?
C32 C33 1.397(6) . ?
C32 C40 1.556(7) . ?
C78 C75 1.535(6) . ?
C49 C48 1.399(7) . ?
C49 C44 1.406(7) . ?
C16 C17 1.420(7) . ?
C24 C23 1.463(7) . ?
C60 C61 1.415(7) . ?
C60 C68 1.540(6) . ?
C19 C20 1.389(6) . ?
C19 C18 1.410(8) . ?
C36 C38 1.500(8) . ?
C36 C37 1.538(7) . ?
C36 C39 1.552(8) . ?
C75 C76 1.373(10) . ?
C61 C62 1.377(7) . ?
C21 C20 1.368(8) . ?
C21 C22 1.444(6) . ?
C62 C64 1.529(7) . ?
C40 C42 1.510(7) . ?
C40 C41 1.540(7) . ?
C40 C43 1.515(8) . ?
C68 C69 1.529(7) . ?
C68 C71 1.531(7) . ?
C68 C70 1.537(9) . ?
C20 C44 1.503(8) . ?
C17 C18 1.340(7) . ?
C54 C48 1.495(7) . ?
C54 C57 1.431(11) . ?
C54 C55 1.522(9) . ?
C54 C56 1.553(10) . ?
C48 C47 1.390(8) . ?
C23 C22 1.267(8) . ?
C44 C45 1.395(8) . ?
C64 C65 1.536(8) . ?
C64 C67 1.496(9) . ?
C64 C66 1.541(9) . ?
C46 C45 1.378(8) . ?
C46 C47 1.424(8) . ?
C46 C50 1.565(9) . ?
C50 C52 1.393(11) . ?
C50 C51 1.524(10) . ?
C50 C53 1.569(10) . ?

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 178.5(2) . 2 ?
N2 Ni1 N1 89.94(13) . 2 ?
N2 Ni1 N1 90.06(13) . . ?
N2 Ni1 N1 89.94(13) 2 . ?
N2 Ni1 N1 90.06(13) 2 2 ?
N2 Ni1 N2 179.7(2) . 2 ?
N4 Ni2 N6 178.2(2) . . ?
N4 Ni2 N7 89.95(16) . . ?
N4 Ni2 N5 89.67(17) . . ?
N6 Ni2 N7 90.96(16) . . ?
N6 Ni2 N5 89.48(16) . . ?
N5 Ni2 N7 177.94(19) . . ?
C5 N1 Ni1 127.8(2) . . ?
C5 N1 C2 105.5(3) . . ?
C2 N1 Ni1 126.4(3) . . ?
C6 N2 Ni1 126.4(2) . . ?
C6 N2 C9 103.9(3) . . ?
C9 N2 Ni1 129.6(3) . . ?
C5 N3 C12 121.6(3) . . ?
C6 N3 C5 121.0(3) . . ?
C6 N3 C12 117.1(3) . . ?
C11 N4 Ni2 126.0(3) . . ?
C11 N4 C14 105.0(3) . . ?
C14 N4 Ni2 129.1(3) . . ?
C24 N6 Ni2 127.1(4) . . ?
C24 N6 C21 106.0(4) . . ?
C21 N6 Ni2 126.7(3) . . ?
C29 N7 Ni2 128.8(3) . . ?
C26 N7 Ni2 126.3(3) . . ?
C26 N7 C29 104.6(4) . . ?
N1 C5 N3 122.3(3) . . ?
N1 C5 C4 112.3(3) . . ?
N3 C5 C4 125.3(3) . . ?
N1 C2 C3 108.3(3) . . ?
C1 C2 N1 125.2(3) . . ?
C1 C2 C3 125.7(3) . . ?
N2 C6 N3 124.8(3) . . ?
N2 C6 C7 113.9(3) . . ?
N3 C6 C7 121.3(3) . . ?
C16 N5 Ni2 127.7(3) . . ?
C16 N5 C19 104.5(4) . . ?
C19 N5 Ni2 127.8(3) . . ?
N4 C11 C10 128.5(3) . . ?
N4 C11 C12 109.6(3) . . ?
C10 C11 C12 121.8(4) . . ?
C11 C10 C7 115.4(3) . . ?
C29 C10 C11 119.3(4) . . ?
C29 C10 C7 125.1(4) . . ?
C30 C31 C32 122.8(4) . . ?
C31 C30 C25 120.7(4) . . ?
C31 C30 C35 118.5(4) . . ?
C35 C30 C25 120.8(4) . . ?
C1 C9 N2 122.0(3) 2 . ?
C1 C9 C8 127.0(3) 2 . ?
C8 C9 N2 110.6(3) . . ?
N7 C29 C28 111.2(4) . . ?
C10 C29 N7 124.1(4) . . ?
C10 C29 C28 124.4(4) . . ?
C2 C1 C9 122.9(3) . 2 ?
C2 C1 C72 116.4(3) . . ?
C9 C1 C72 120.4(3) 2 . ?
N4 C14 C13 111.3(4) . . ?
C15 C14 N4 124.8(4) . . ?
C15 C14 C13 123.8(4) . . ?
C72 C77 C80 122.2(4) . . ?
C76 C77 C72 118.3(5) . . ?
C76 C77 C80 119.5(5) . . ?
C3 C4 C5 105.8(3) . . ?
N7 C26 C25 124.6(5) . . ?
N7 C26 C27 109.9(4) . . ?
C25 C26 C27 125.1(4) . . ?
C59 C58 C15 120.2(4) . . ?
C59 C58 C63 119.0(4) . . ?
C63 C58 C15 120.8(4) . . ?
C35 C34 C36 117.9(4) . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 C36 123.3(4) . . ?
C7 C8 C9 108.0(3) . . ?
C77 C72 C1 118.5(4) . . ?
C73 C72 C1 120.4(4) . . ?
C73 C72 C77 120.8(4) . . ?
C26 C25 C30 118.7(5) . . ?
C24 C25 C30 119.4(4) . . ?
C24 C25 C26 121.6(5) . . ?
C4 C3 C2 108.0(3) . . ?
N3 C12 C11 120.7(4) . . ?
C13 C12 N3 131.2(3) . . ?
C13 C12 C11 108.0(3) . . ?
C10 C7 C6 120.2(3) . . ?
C8 C7 C6 103.7(3) . . ?
C8 C7 C10 135.8(3) . . ?
C72 C73 C74 118.6(5) . . ?
C72 C73 C79 122.6(4) . . ?
C74 C73 C79 118.7(5) . . ?
C60 C59 C58 121.1(4) . . ?
C14 C15 C58 120.4(4) . . ?
C14 C15 C16 121.6(4) . . ?
C16 C15 C58 117.8(4) . . ?
C62 C63 C58 121.0(4) . . ?
C27 C28 C29 106.4(4) . . ?
C75 C74 C73 121.9(6) . . ?
C31 C32 C40 120.1(4) . . ?
C33 C32 C31 116.4(4) . . ?
C33 C32 C40 123.4(4) . . ?
C12 C13 C14 106.1(3) . . ?
C48 C49 C44 118.5(5) . . ?
N5 C16 C15 125.3(4) . . ?
N5 C16 C17 110.5(4) . . ?
C15 C16 C17 123.6(4) . . ?
N6 C24 C25 125.5(4) . . ?
N6 C24 C23 107.4(5) . . ?
C25 C24 C23 127.2(4) . . ?
C34 C35 C30 120.4(5) . . ?
C28 C27 C26 107.8(4) . . ?
C59 C60 C61 118.9(4) . . ?
C59 C60 C68 119.4(4) . . ?
C61 C60 C68 121.7(4) . . ?
N5 C19 C20 125.7(5) . . ?
N5 C19 C18 110.4(4) . . ?
C20 C19 C18 123.9(5) . . ?
C34 C36 C39 112.1(4) . . ?
C38 C36 C34 108.4(4) . . ?
C38 C36 C37 110.2(4) . . ?
C38 C36 C39 109.7(4) . . ?
C37 C36 C34 108.9(3) . . ?
C37 C36 C39 107.4(5) . . ?
C74 C75 C78 120.1(7) . . ?
C74 C75 C76 119.3(4) . . ?
C76 C75 C78 120.6(6) . . ?
C62 C61 C60 121.8(4) . . ?
C34 C33 C32 123.1(5) . . ?
N6 C21 C22 108.2(5) . . ?
C20 C21 N6 126.7(4) . . ?
C20 C21 C22 124.9(5) . . ?
C75 C76 C77 121.1(5) . . ?
C63 C62 C64 119.5(4) . . ?
C61 C62 C63 118.2(4) . . ?
C61 C62 C64 122.3(4) . . ?
C42 C40 C32 109.0(4) . . ?
C42 C40 C41 109.6(4) . . ?
C42 C40 C43 108.4(4) . . ?
C41 C40 C32 107.5(4) . . ?
C43 C40 C32 112.4(4) . . ?
C43 C40 C41 110.0(5) . . ?
C69 C68 C60 112.2(4) . . ?
C69 C68 C71 110.1(5) . . ?
C69 C68 C70 107.1(5) . . ?
C71 C68 C60 107.5(4) . . ?
C71 C68 C70 110.4(5) . . ?
C70 C68 C60 109.6(4) . . ?
C19 C20 C44 115.7(5) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 C44 123.8(4) . . ?
C18 C17 C16 106.9(4) . . ?
C48 C54 C55 111.9(5) . . ?
C48 C54 C56 108.6(5) . . ?
C57 C54 C48 114.8(5) . . ?
C57 C54 C55 107.3(7) . . ?
C57 C54 C56 107.7(7) . . ?
C55 C54 C56 106.0(6) . . ?
C49 C48 C54 122.2(5) . . ?
C47 C48 C49 119.3(5) . . ?
C47 C48 C54 118.0(5) . . ?
C17 C18 C19 107.7(5) . . ?
C22 C23 C24 109.4(4) . . ?
C49 C44 C20 118.9(5) . . ?
C45 C44 C49 121.0(5) . . ?
C45 C44 C20 119.9(5) . . ?
C62 C64 C65 106.9(4) . . ?
C62 C64 C66 111.7(5) . . ?
C65 C64 C66 105.1(6) . . ?
C67 C64 C62 112.4(5) . . ?
C67 C64 C65 112.1(6) . . ?
C67 C64 C66 108.4(6) . . ?
C23 C22 C21 108.6(5) . . ?
C45 C46 C47 116.6(5) . . ?
C45 C46 C50 121.5(5) . . ?
C47 C46 C50 121.8(5) . . ?
C46 C45 C44 121.8(5) . . ?
C48 C47 C46 122.7(5) . . ?
C46 C50 C53 106.3(6) . . ?
C52 C50 C46 109.9(6) . . ?
C52 C50 C51 108.3(7) . . ?
C52 C50 C53 109.7(8) . . ?
C51 C50 C46 111.1(6) . . ?
C51 C50 C53 111.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.639
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.217 0.070 0.111 3102 142 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 2310182'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_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         'F6 Sb, C98 H97 N10 Ni2, 5(C6 H5 Cl)'
_chemical_formula_sum            'C128 H122 Cl5 F6 N10 Ni2 Sb'
_chemical_formula_weight         2330.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N8 Ni2 Sb F6'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Sb Sb -0.0562 5.8946 '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                   16.6924(4)
_cell_length_b                   19.0219(5)
_cell_length_c                   21.9272(6)
_cell_angle_alpha                80.695(2)
_cell_angle_beta                 71.430(2)
_cell_angle_gamma                72.720(2)
_cell_volume                     6284.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14346
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0700
_cell_measurement_theta_min      3.0920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68543
_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    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41474
_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         2.439
_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    -27.00  32.00   1.00    1.00    --   35.17 -57.00  30.00   59
  2  ω     37.00  72.00   1.00    1.00    --   35.17 -99.00 120.00   35
  3  ω     29.00  87.00   1.00    1.00    --   35.17-125.00  60.00   58
  4  ω     32.00  59.00   1.00    1.00    --   35.17-125.00   0.00   27
  5  ω     24.00  87.00   1.00    1.00    --   35.17-125.00 -90.00   63
  6  ω     52.00 113.00   1.00    4.00    --  105.82 -77.00-180.00   61
  7  ω     62.00 115.00   1.00    4.00    --  105.82-111.00-180.00   53
  8  ω     58.00 109.00   1.00    4.00    --  105.82 -94.00 -60.00   51
  9  ω     60.00 130.00   1.00    4.00    --  105.82 -77.00   0.00   70
 10  ω     89.00 114.00   1.00    4.00    --  105.82-111.00  90.00   25
 11  ω     49.00 120.00   1.00    4.00    --  105.82 -30.00 150.00   71
 12  ω     39.00 121.00   1.00    4.00    --  105.82 -45.00  90.00   82
 13  ω     39.00 101.00   1.00    1.00    --   35.17  57.00 -60.00   62
 14  ω     51.00  92.00   1.00    1.00    --   35.17  57.00-180.00   41
 15  ω     41.00 121.00   1.00    4.00    --  105.82 -45.00-120.00   80
 16  ω    127.00 165.00   1.00    4.00    --  105.82  61.00-150.00   38
 17  ω     95.00 172.00   1.00    4.00    --  105.82  77.00-120.00   77
 18  ω    134.00 169.00   1.00    4.00    --  105.82 111.00 120.00   35
 19  ω     39.00 117.00   1.00    4.00    --  105.82 -45.00 -30.00   78
 20  ω     36.00 174.00   1.00    4.00    --  105.82   0.00-150.00  138
 21  ω     18.00  96.00   1.00    1.00    --   35.17  38.00 150.00   78
 22  ω   -104.00  34.00   1.00    1.00    --  -35.17   0.00 120.00  138
;
_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      0.0197208000
_diffrn_orient_matrix_UB_12      0.0324792000
_diffrn_orient_matrix_UB_13      -0.0705970000
_diffrn_orient_matrix_UB_21      0.0597243000
_diffrn_orient_matrix_UB_22      -0.0758233000
_diffrn_orient_matrix_UB_23      -0.0221161000
_diffrn_orient_matrix_UB_31      -0.0788954000
_diffrn_orient_matrix_UB_32      -0.0207284000
_diffrn_orient_matrix_UB_33      -0.0071115000
_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                17861
_reflns_number_total             22203
_reflns_odcompleteness_completeness 99.95
_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         3.853
_refine_diff_density_min         -2.760
_refine_diff_density_rms         0.124
_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     1462
_refine_ls_number_reflns         22203
_refine_ls_number_restraints     542
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1035
_refine_ls_restrained_S_all      1.072
_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)+(0.1570P)²+24.9407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2774
_refine_ls_wR_factor_ref         0.2938
_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
 C1F-C125
 1.5 with sigma of 0.02
 C128-C125
 1.5 with sigma of 0.02
 C127-C125
 1.5 with sigma of 0.02
 C1E-C125
 1.5 with sigma of 0.02
 C125-C1D
 1.5 with sigma of 0.02
 C126-C125
 1.5 with sigma of 0.02
 C125-C103
 1.5 with sigma of 0.02
 C1F-C1E
 2.5 with sigma of 0.02
 C126-C1E
 2.5 with sigma of 0.02
 C1F-C126
 2.5 with sigma of 0.02
 C1D-C128
 2.5 with sigma of 0.02
 C127-C128
 2.5 with sigma of 0.02
 C1D-C127
 2.5 with sigma of 0.02
 C128-C103
 2.5 with sigma of 0.02
 C126-C103
 2.5 with sigma of 0.02
 C1D-C103
 2.5 with sigma of 0.02
 C1E-C103
 2.5 with sigma of 0.02
 C127-C103
 2.5 with sigma of 0.02
 C1F-C103
 2.5 with sigma of 0.02
 Sb1-F1A \\sim Sb1-F2 \\sim Sb1-F6 \\sim Sb1-F1 \\sim Sb1-F2A \\sim Sb1-F5A
\\sim Sb1-F5 \\sim Sb1-F6A ~
 Sb1-F4 \\sim Sb1-F4A \\sim Sb1-F3 \\sim Sb1-F3A
 with sigma of 0.02
3. Restrained planarity
 Cl3, C4, C1C, C1B, C1A, C6, C5
 with sigma of 0.1
4. Rigid bond restraints
 Sb1, F4A, F1A, F2A, F3A, F5A, F6A, F1, F4, F2, F5, F6, F3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, Cl3, C4, C5, C6, C1B, C1C, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3, C4, C5, C6, C1A, C1B, C1C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C2, C1, C122, C123, C124
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16, C17, C18, C13, C14, Cl5, C24, C19, C20, C21, C22, C23, Cl4, C28,
 C29, C30, C25, C26, C27, Cl1, C7, C12, C11, C10, C9, C8, Cl2, C127, C128, C126
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1F, C128, C126, C125, C1D, C1E, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F1) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6)
\\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Cl3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C124)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C122) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(Cl1) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Cl5) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C126)
\\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C125) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C28) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C12) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C1C)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(Cl5) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C125) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F4)=Sof(F2)=Sof(F5)=Sof(F6)=Sof(F3)=FVAR(1)
 Sof(C123)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C124)=Sof(H12G)=Sof(H12H)=
 Sof(H12I)=Sof(C122)=Sof(H12J)=Sof(H12K)=Sof(H12L)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
 Sof(C126)=Sof(H12S)=Sof(H12T)=Sof(H12U)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(H1EC)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=1-FVAR(3)
 Sof(C128)=Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(C127)=Sof(H12P)=Sof(H12Q)=
 Sof(H12R)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(3)
7.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C112(H112), C84(H84), C70(H70), C52(H52), C33(H33), C91(H91),
 C42(H42), C32(H32), C89(H89), C54(H54), C114(H114), C106(H106), C116(H116),
 C46(H46), C88(H88), C63(H63), C79(H79), C47(H47), C74(H74), C75(H75), C80(H80),
  C104(H104), C102(H102), C61(H61), C24(H24), C22(H22), C20(H20), C23(H23),
 C19(H19), C28(H28), C29(H29), C30(H30), C25(H25), C26(H26), C7(H7), C8(H8),
 C9(H9), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C5(H5), C6(H6), C1A(H1AA), C1B(H1BA), C1C(H1CA)
7.b Fitted hexagon refined as free rotating group:
 C28(C29,C30,C25,C26,C27), C7(C8,C9,C10,C11,C12), C18(C13,C14,C15,C16,C17),
 C4(C5,C6,C1A,C1B,C1C)
7.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C51(H51A,H51B,H51C), C57(H57A,H57B,
 H57C), C110(H11A,H11B,H11C), C120(H12A,H12B,H12C), C108(H10A,H10B,H10C),
 C109(H10D,H10E,H10F), C119(H11D,H11E,H11F), C118(H11G,H11H,H11I), C60(H60A,
 H60B,H60C), C66(H66A,H66B,H66C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C100(H10G,H10H,H10I), C94(H94A,H94B,H94C), C96(H96A,H96B,
 H96C), C123(H12D,H12E,H12F), C124(H12G,H12H,H12I), C122(H12J,H12K,H12L),
 C128(H12M,H12N,H12O), C127(H12P,H12Q,H12R), C126(H12S,H12T,H12U), C1(H1A,H1B,
 H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC), C1F(H1FA,H1FB,H1FC)
;
_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
Sb1 Sb 0.27298(4) 0.38637(3) 0.40554(3) 0.0641(2) Uani 1 1 d D U . . .
Ni1 Ni 0.39725(6) 0.39905(5) 0.56014(4) 0.0242(2) Uani 1 1 d . . . . .
Ni2 Ni 0.54380(6) 0.65144(5) 0.22418(4) 0.0256(2) Uani 1 1 d . . . . .
Cl4 Cl -0.0594(3) 0.83961(17) 0.48530(17) 0.1075(11) Uani 1 1 d . U . . .
Cl2 Cl 0.4750(3) 0.0660(3) 0.23985(17) 0.1305(14) Uani 1 1 d . U . . .
Cl1 Cl 0.3212(3) 0.0933(3) 0.7223(2) 0.1428(18) Uani 1 1 d . U . . .
Cl5 Cl 0.3690(3) 0.9016(3) 0.0002(3) 0.157(2) Uani 1 1 d . U . . .
N6 N 0.4543(3) 0.5018(2) 0.4208(2) 0.0247(9) Uani 1 1 d . . . . .
N2 N 0.4467(3) 0.3038(3) 0.5954(2) 0.0273(9) Uani 1 1 d . . . . .
N4 N 0.3480(3) 0.4950(2) 0.5246(2) 0.0242(9) Uani 1 1 d . . . . .
N7 N 0.5807(3) 0.5491(3) 0.2519(2) 0.0275(9) Uani 1 1 d . . . . .
N10 N 0.4421(3) 0.6627(2) 0.2978(2) 0.0256(9) Uani 1 1 d . . . . .
N8 N 0.6441(3) 0.6391(3) 0.1501(2) 0.0289(10) Uani 1 1 d . . . . .
N3 N 0.4861(3) 0.3832(2) 0.4797(2) 0.0255(9) Uani 1 1 d . . . . .
N5 N 0.3075(3) 0.4151(3) 0.6402(2) 0.0284(9) Uani 1 1 d . . . . .
N9 N 0.5071(3) 0.7547(3) 0.1974(2) 0.0291(10) Uani 1 1 d . . . . .
N1 N 0.3573(3) 0.3069(3) 0.7067(2) 0.0330(10) Uani 1 1 d . . . . .
C39 C 0.3784(3) 0.5297(3) 0.4663(3) 0.0260(11) Uani 1 1 d . . . . .
C40 C 0.5017(3) 0.4297(3) 0.4268(3) 0.0252(10) Uani 1 1 d . . . . .
C38 C 0.3179(4) 0.5983(3) 0.4543(3) 0.0267(11) Uani 1 1 d . . . . .
C36 C 0.2640(3) 0.5419(3) 0.5498(3) 0.0253(10) Uani 1 1 d . . . . .
C90 C 0.1536(4) 0.9424(3) 0.3259(3) 0.0310(12) Uani 1 1 d . . . . .
C48 C 0.4226(4) 0.2755(3) 0.6576(3) 0.0311(12) Uani 1 1 d . . . . .
C86 C 0.4265(3) 0.6152(3) 0.3518(3) 0.0258(11) Uani 1 1 d . . . . .
C45 C 0.5139(4) 0.2470(3) 0.5636(3) 0.0304(11) Uani 1 1 d . . . . .
C49 C 0.1197(3) 0.5830(3) 0.6311(2) 0.0266(11) Uani 1 1 d . . . . .
C111 C 0.7618(4) 0.4376(3) 0.1224(3) 0.0291(11) Uani 1 1 d . . . . .
C67 C 0.4796(3) 0.5464(3) 0.3613(3) 0.0254(10) Uani 1 1 d . . . . .
C68 C 0.5508(3) 0.5147(3) 0.3116(3) 0.0264(11) Uani 1 1 d . . . . .
C43 C 0.5464(4) 0.3164(3) 0.4597(3) 0.0276(11) Uani 1 1 d . . . . .
C76 C 0.6779(4) 0.6934(3) 0.1100(3) 0.0308(12) Uani 1 1 d . . . . .
C37 C 0.2462(3) 0.6039(3) 0.5061(3) 0.0281(11) Uani 1 1 d . . . . .
H37 H 0.193457 0.642374 0.511985 0.034 Uiso 1 1 calc R . . . .
C113 C 0.9091(4) 0.3570(3) 0.0952(3) 0.0310(12) Uani 1 1 d . . . . .
C112 C 0.8483(4) 0.4188(3) 0.1245(3) 0.0297(11) Uani 1 1 d . . . . .
H112 H 0.865901 0.448373 0.146122 0.036 Uiso 1 1 calc R . . . .
C34 C 0.2338(4) 0.4724(3) 0.6542(2) 0.0269(11) Uani 1 1 d . . . . .
C50 C 0.0474(4) 0.5604(3) 0.6306(3) 0.0318(12) Uani 1 1 d . . . . .
C84 C 0.3019(4) 0.7056(3) 0.3660(3) 0.0293(11) Uani 1 1 d . . . . .
H84 H 0.243729 0.735077 0.381929 0.035 Uiso 1 1 calc R . . . .
C69 C 0.5956(3) 0.4389(3) 0.3148(3) 0.0273(11) Uani 1 1 d . . . . .
C73 C 0.6990(4) 0.5740(3) 0.1249(3) 0.0307(12) Uani 1 1 d . . . . .
C71 C 0.6444(4) 0.4932(3) 0.2166(3) 0.0278(11) Uani 1 1 d . . . . .
C70 C 0.6526(4) 0.4249(3) 0.2543(3) 0.0296(11) Uani 1 1 d . . . . .
H70 H 0.690267 0.378414 0.240553 0.036 Uiso 1 1 calc R . . . .
C85 C 0.3419(3) 0.6415(3) 0.3949(3) 0.0267(11) Uani 1 1 d . . . . .
C55 C 0.1070(4) 0.6526(3) 0.6514(3) 0.0318(12) Uani 1 1 d . . . . .
C83 C 0.3654(4) 0.7194(3) 0.3067(3) 0.0270(11) Uani 1 1 d . . . . .
C87 C 0.2666(4) 0.8376(3) 0.2764(3) 0.0304(12) Uani 1 1 d . . . . .
C41 C 0.5712(4) 0.3963(3) 0.3739(3) 0.0285(11) Uani 1 1 d . . . . .
C35 C 0.2085(4) 0.5310(3) 0.6113(3) 0.0284(11) Uani 1 1 d . . . . .
C101 C 0.6866(4) 0.8212(3) 0.0671(3) 0.0306(12) Uani 1 1 d . . . . .
C31 C 0.3040(4) 0.3708(3) 0.6968(3) 0.0315(12) Uani 1 1 d . . . . .
C72 C 0.6976(4) 0.5041(3) 0.1544(3) 0.0294(11) Uani 1 1 d . . . . .
C52 C -0.0357(4) 0.6070(4) 0.6505(3) 0.0362(13) Uani 1 1 d . . . . .
H52 H -0.084545 0.590909 0.650848 0.043 Uiso 1 1 calc R . . . .
C81 C 0.4261(4) 0.8016(3) 0.2186(3) 0.0305(12) Uani 1 1 d . . . . .
C77 C 0.6407(4) 0.7687(3) 0.1138(3) 0.0303(12) Uani 1 1 d . . . . .
C78 C 0.5571(4) 0.7969(3) 0.1550(3) 0.0308(12) Uani 1 1 d . . . . .
C33 C 0.1827(4) 0.4645(3) 0.7212(3) 0.0346(12) Uani 1 1 d . . . . .
H33 H 0.128607 0.496713 0.742406 0.042 Uiso 1 1 calc R . . . .
C91 C 0.1026(4) 0.9322(3) 0.2909(3) 0.0325(12) Uani 1 1 d . . . . .
H91 H 0.045794 0.964847 0.295994 0.039 Uiso 1 1 calc R . . . .
C53 C -0.0499(4) 0.6775(3) 0.6701(3) 0.0350(13) Uani 1 1 d . . . . .
C42 C 0.5973(4) 0.3240(3) 0.3953(3) 0.0300(11) Uani 1 1 d . . . . .
H42 H 0.641496 0.286070 0.371194 0.036 Uiso 1 1 calc R . . . .
C105 C 0.7175(4) 0.8859(3) -0.0384(3) 0.0311(12) Uani 1 1 d . . . . .
C32 C 0.2277(4) 0.4023(3) 0.7472(3) 0.0333(12) Uani 1 1 d . . . . .
H32 H 0.211849 0.382754 0.790761 0.040 Uiso 1 1 calc R . . . .
C89 C 0.2369(4) 0.8933(3) 0.3185(3) 0.0306(12) Uani 1 1 d . . . . .
H89 H 0.273243 0.898052 0.342451 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6211(4) 0.1832(3) 0.4673(3) 0.0318(12) Uani 1 1 d . . . . .
C54 C 0.0227(4) 0.6985(3) 0.6697(3) 0.0324(12) Uani 1 1 d . . . . .
H54 H 0.014586 0.746123 0.682494 0.039 Uiso 1 1 calc R . . . .
C114 C 0.8803(4) 0.3160(3) 0.0631(3) 0.0348(13) Uani 1 1 d . . . . .
H114 H 0.921218 0.273820 0.042868 0.042 Uiso 1 1 calc R . . . .
C106 C 0.6740(4) 0.8395(3) 0.0058(3) 0.0295(11) Uani 1 1 d . . . . .
H106 H 0.635121 0.819692 -0.005570 0.035 Uiso 1 1 calc R . . . .
C82 C 0.3548(4) 0.7846(3) 0.2670(3) 0.0290(11) Uani 1 1 d . . . . .
C116 C 0.7356(4) 0.3961(4) 0.0896(3) 0.0348(13) Uani 1 1 d . . . . .
H116 H 0.676876 0.409859 0.087501 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5316(4) 0.1836(3) 0.6079(3) 0.0343(12) Uani 1 1 d . . . . .
H46 H 0.573969 0.137892 0.597779 0.041 Uiso 1 1 calc R . . . .
C88 C 0.2143(4) 0.8302(3) 0.2415(3) 0.0331(12) Uani 1 1 d . . . . .
H88 H 0.235780 0.792762 0.212053 0.040 Uiso 1 1 calc R . . . .
C117 C 1.0031(4) 0.3391(4) 0.0981(3) 0.0369(13) Uani 1 1 d . . . . .
C63 C 0.7655(4) 0.1007(4) 0.4350(3) 0.0392(14) Uani 1 1 d . . . . .
H63 H 0.825516 0.087518 0.433802 0.047 Uiso 1 1 calc R . . . .
C79 C 0.5079(4) 0.8719(3) 0.1506(3) 0.0349(13) Uani 1 1 d . . . . .
H79 H 0.528910 0.911760 0.125402 0.042 Uiso 1 1 calc R . . . .
C44 C 0.5583(4) 0.2507(3) 0.4981(3) 0.0292(11) Uani 1 1 d . . . . .
C92 C 0.1295(4) 0.8773(4) 0.2488(3) 0.0351(13) Uani 1 1 d . . . . .
C97 C 0.1220(4) 1.0048(3) 0.3718(3) 0.0370(13) Uani 1 1 d . . . . .
C47 C 0.4764(4) 0.2016(3) 0.6663(3) 0.0347(13) Uani 1 1 d . . . . .
H47 H 0.473307 0.171652 0.705602 0.042 Uiso 1 1 calc R . . . .
C59 C 0.5911(4) 0.1406(4) 0.4374(3) 0.0422(15) Uani 1 1 d . . . . .
C65 C 0.7090(4) 0.1630(3) 0.4665(3) 0.0336(12) Uani 1 1 d . . . . .
C107 C 0.7014(4) 0.9062(3) -0.1054(3) 0.0352(13) Uani 1 1 d . . . . .
C74 C 0.7652(4) 0.5880(4) 0.0683(3) 0.0374(13) Uani 1 1 d . . . . .
H74 H 0.808693 0.552219 0.041368 0.045 Uiso 1 1 calc R . . . .
C75 C 0.7543(4) 0.6618(4) 0.0602(3) 0.0382(14) Uani 1 1 d . . . . .
H75 H 0.790338 0.687769 0.027760 0.046 Uiso 1 1 calc R . . . .
C21 C 0.0007(5) 0.7556(4) 0.4532(4) 0.0518(16) Uani 1 1 d . U . . .
C56 C 0.1814(4) 0.6779(4) 0.6566(3) 0.0426(15) Uani 1 1 d . . . . .
H56A H 0.198177 0.653372 0.695247 0.064 Uiso 1 1 calc GR . . . .
H56B H 0.163171 0.731482 0.659553 0.064 Uiso 1 1 calc GR . . . .
H56C H 0.231556 0.665343 0.618305 0.064 Uiso 1 1 calc GR . . . .
C115 C 0.7957(4) 0.3334(4) 0.0593(3) 0.0387(14) Uani 1 1 d . . . . .
C80 C 0.4255(4) 0.8757(3) 0.1892(3) 0.0373(13) Uani 1 1 d . . . . .
H80 H 0.377102 0.918175 0.195713 0.045 Uiso 1 1 calc R . . . .
C64 C 0.7431(5) 0.2073(4) 0.4989(4) 0.0456(15) Uani 1 1 d . . . . .
H64A H 0.718576 0.260124 0.489503 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.807084 0.195322 0.482593 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.725639 0.195370 0.545617 0.068 Uiso 1 1 calc GR . . . .
C104 C 0.7746(4) 0.9138(4) -0.0205(3) 0.0376(13) Uani 1 1 d . . . . .
H104 H 0.804774 0.945730 -0.050778 0.045 Uiso 1 1 calc R . . . .
C51 C 0.0595(4) 0.4844(4) 0.6096(4) 0.0446(15) Uani 1 1 d . . . . .
H51A H 0.096462 0.480413 0.564844 0.067 Uiso 1 1 calc GR . . . .
H51B H 0.002258 0.477692 0.612898 0.067 Uiso 1 1 calc GR . . . .
H51C H 0.087603 0.446215 0.637595 0.067 Uiso 1 1 calc GR . . . .
F4A F 0.2368(9) 0.2976(6) 0.4292(6) 0.074(3) Uani 0.567(9) 1 d D U P A 2
C62 C 0.7371(5) 0.0580(4) 0.4059(3) 0.0451(15) Uani 1 1 d . . . . .
C57 C -0.1398(4) 0.7261(4) 0.6914(4) 0.0499(17) Uani 1 1 d . . . . .
H57A H -0.160984 0.746780 0.653684 0.075 Uiso 1 1 calc GR . . . .
H57B H -0.139329 0.766325 0.713995 0.075 Uiso 1 1 calc GR . . . .
H57C H -0.178668 0.697409 0.720523 0.075 Uiso 1 1 calc GR . . . .
C102 C 0.7433(4) 0.8500(4) 0.0837(3) 0.0417(15) Uani 1 1 d . . . . .
H102 H 0.751200 0.837984 0.125506 0.050 Uiso 1 1 calc R . . . .
C110 C 0.6039(4) 0.9462(4) -0.0960(3) 0.0413(14) Uani 1 1 d . . . . .
H11A H 0.567886 0.913507 -0.069953 0.062 Uiso 1 1 calc GR . . . .
H11B H 0.592552 0.959269 -0.138110 0.062 Uiso 1 1 calc GR . . . .
H11C H 0.589057 0.991100 -0.073802 0.062 Uiso 1 1 calc GR . . . .
C120 C 1.0603(4) 0.2680(4) 0.0669(3) 0.0435(15) Uani 1 1 d . . . . .
H12A H 1.034538 0.227068 0.087953 0.065 Uiso 1 1 calc GR . . . .
H12B H 1.119127 0.257679 0.071756 0.065 Uiso 1 1 calc GR . . . .
H12C H 1.063928 0.273593 0.020945 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.6496(5) 0.0787(4) 0.4070(4) 0.0513(17) Uani 1 1 d . . . . .
H61 H 0.629144 0.049925 0.386597 0.062 Uiso 1 1 calc R . . . .
C108 C 0.7253(5) 0.8362(4) -0.1404(3) 0.0475(16) Uani 1 1 d . . . . .
H10A H 0.787903 0.811991 -0.147574 0.071 Uiso 1 1 calc GR . . . .
H10B H 0.712420 0.849217 -0.181985 0.071 Uiso 1 1 calc GR . . . .
H10C H 0.691041 0.802508 -0.113985 0.071 Uiso 1 1 calc GR . . . .
C93 C 0.0732(5) 0.8694(4) 0.2085(4) 0.0484(17) Uani 1 1 d . . . . .
C109 C 0.7545(5) 0.9584(4) -0.1488(3) 0.0460(16) Uani 1 1 d . . . . .
H10D H 0.738165 1.004676 -0.128220 0.069 Uiso 1 1 calc GR . . . .
H10E H 0.742251 0.968685 -0.190617 0.069 Uiso 1 1 calc GR . . . .
H10F H 0.817159 0.935046 -0.155146 0.069 Uiso 1 1 calc GR . . . .
C119 C 1.0430(4) 0.4027(4) 0.0622(4) 0.0470(16) Uani 1 1 d . . . . .
H11D H 1.042358 0.408340 0.017171 0.070 Uiso 1 1 calc GR . . . .
H11E H 1.103519 0.391690 0.063888 0.070 Uiso 1 1 calc GR . . . .
H11F H 1.008610 0.448572 0.082857 0.070 Uiso 1 1 calc GR . . . .
C121 C 0.7680(5) 0.2875(5) 0.0228(4) 0.0522(17) Uani 1 1 d . U . . .
C118 C 1.0049(5) 0.3306(4) 0.1678(3) 0.0509(17) Uani 1 1 d . . . . .
H11G H 0.971629 0.376843 0.188104 0.076 Uiso 1 1 calc GR . . . .
H11H H 1.065664 0.318737 0.169047 0.076 Uiso 1 1 calc GR . . . .
H11I H 0.978590 0.290674 0.191144 0.076 Uiso 1 1 calc GR . . . .
C103 C 0.7890(5) 0.8966(4) 0.0395(3) 0.0501(17) Uani 1 1 d D . . . .
F1A F 0.2578(6) 0.3949(5) 0.3267(4) 0.061(2) Uani 0.567(9) 1 d D U P A 2
C60 C 0.4972(5) 0.1610(5) 0.4374(5) 0.066(2) Uani 1 1 d . . . . .
H60A H 0.461828 0.143060 0.478623 0.099 Uiso 1 1 calc GR . . . .
H60B H 0.492273 0.138429 0.402077 0.099 Uiso 1 1 calc GR . . . .
H60C H 0.475999 0.214785 0.431629 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.0965(6) 0.6237(5) 0.4030(6) 0.071(2) Uani 1 1 d . U . . .
H24 H 0.129596 0.577867 0.385312 0.085 Uiso 1 1 calc R . . . .
C22 C 0.0597(6) 0.7545(5) 0.3928(4) 0.0577(18) Uani 1 1 d . U . . .
H22 H 0.067910 0.799400 0.368804 0.069 Uiso 1 1 calc R . . . .
F2A F 0.2981(9) 0.4772(5) 0.3947(6) 0.075(3) Uani 0.567(9) 1 d D U P A 2
C66 C 0.7997(6) -0.0090(5) 0.3728(4) 0.062(2) Uani 1 1 d . . . . .
H66A H 0.851588 0.004407 0.342967 0.093 Uiso 1 1 calc GR . . . .
H66B H 0.770891 -0.027803 0.348821 0.093 Uiso 1 1 calc GR . . . .
H66C H 0.817353 -0.047306 0.405235 0.093 Uiso 1 1 calc GR . . . .
C20 C -0.0096(7) 0.6916(5) 0.4899(4) 0.070(2) Uani 1 1 d . U . . .
H20 H -0.049187 0.692948 0.532069 0.084 Uiso 1 1 calc R . . . .
F3A F 0.2748(7) 0.3802(6) 0.4953(4) 0.078(3) Uani 0.567(9) 1 d D U P A 2
F5A F 0.1513(6) 0.4357(6) 0.4404(5) 0.082(3) Uani 0.567(9) 1 d D U P A 2
C95 C 0.1040(8) 0.9057(7) 0.1417(5) 0.085(3) Uani 1 1 d . . . . .
H95A H 0.096926 0.958119 0.144836 0.127 Uiso 1 1 calc GR . . . .
H95B H 0.069159 0.900746 0.114938 0.127 Uiso 1 1 calc GR . . . .
H95C H 0.165897 0.881684 0.122179 0.127 Uiso 1 1 calc GR . . . .
F6A F 0.3878(6) 0.3367(6) 0.3857(7) 0.084(3) Uani 0.567(9) 1 d D U P A 2
C23 C 0.1061(6) 0.6888(5) 0.3676(5) 0.065(2) Uani 1 1 d . U . . .
H23 H 0.145512 0.687796 0.325316 0.078 Uiso 1 1 calc R . . . .
C98 C 0.1381(7) 0.9749(5) 0.4367(4) 0.070(3) Uani 1 1 d . . . . .
H98A H 0.105546 0.937781 0.456502 0.106 Uiso 1 1 calc GR . . . .
H98B H 0.118305 1.015396 0.465012 0.106 Uiso 1 1 calc GR . . . .
H98C H 0.200824 0.952213 0.430505 0.106 Uiso 1 1 calc GR . . . .
C19 C 0.0389(8) 0.6249(5) 0.4641(5) 0.078(3) Uani 1 1 d . U . . .
H19 H 0.032462 0.579863 0.488592 0.094 Uiso 1 1 calc R . . . .
C125 C 0.8528(6) 0.9281(5) 0.0572(4) 0.073(2) Uani 1 1 d D U . . .
C99 C 0.1739(7) 1.0618(5) 0.3417(5) 0.078(3) Uani 1 1 d . . . . .
H99A H 0.236666 1.037752 0.333456 0.118 Uiso 1 1 calc GR . . . .
H99B H 0.156916 1.100562 0.371327 0.118 Uiso 1 1 calc GR . . . .
H99C H 0.161537 1.083660 0.300943 0.118 Uiso 1 1 calc GR . . . .
C100 C 0.0264(6) 1.0438(5) 0.3830(5) 0.070(3) Uani 1 1 d . . . . .
H10G H 0.015141 1.063844 0.341535 0.105 Uiso 1 1 calc GR . . . .
H10H H 0.010640 1.084178 0.410787 0.105 Uiso 1 1 calc GR . . . .
H10I H -0.008734 1.008795 0.403857 0.105 Uiso 1 1 calc GR . . . .
C94 C 0.0787(7) 0.7899(5) 0.2048(5) 0.071(3) Uani 1 1 d . . . . .
H94A H 0.138088 0.764918 0.180284 0.107 Uiso 1 1 calc GR . . . .
H94B H 0.036670 0.786951 0.183358 0.107 Uiso 1 1 calc GR . . . .
H94C H 0.065034 0.765816 0.248546 0.107 Uiso 1 1 calc GR . . . .
C96 C -0.0245(6) 0.9005(8) 0.2422(6) 0.093(4) Uani 1 1 d . . . . .
H96A H -0.037461 0.882376 0.287836 0.140 Uiso 1 1 calc GR . . . .
H96B H -0.059602 0.884457 0.221616 0.140 Uiso 1 1 calc GR . . . .
H96C H -0.038861 0.954569 0.238822 0.140 Uiso 1 1 calc GR . . . .
C28 C 0.3055(5) 0.1710(4) 0.6115(4) 0.096(3) Uani 1 1 d . U . . .
H28 H 0.358983 0.136904 0.592085 0.115 Uiso 1 1 calc R . . . .
C29 C 0.2641(6) 0.2264(5) 0.5735(3) 0.098(3) Uani 1 1 d G U . . .
H29 H 0.289333 0.230164 0.528105 0.117 Uiso 1 1 calc R . . . .
C30 C 0.1858(6) 0.2762(4) 0.6020(4) 0.098(3) Uani 1 1 d G U . . .
H30 H 0.157534 0.314070 0.576025 0.118 Uiso 1 1 calc R . . . .
C25 C 0.1489(5) 0.2707(5) 0.6685(4) 0.113(4) Uani 1 1 d G U . . .
H25 H 0.095383 0.304717 0.687925 0.136 Uiso 1 1 calc R . . . .
C26 C 0.1903(6) 0.2153(5) 0.7065(3) 0.116(4) Uani 1 1 d G U . . .
H26 H 0.165031 0.211458 0.751906 0.139 Uiso 1 1 calc R . . . .
C27 C 0.2686(6) 0.1654(4) 0.6780(4) 0.091(3) Uani 1 1 d G U . . .
C7 C 0.3544(6) 0.1368(4) 0.3408(4) 0.098(3) Uani 1 1 d . U . . .
H7 H 0.345211 0.177954 0.310613 0.117 Uiso 1 1 calc R . . . .
C8 C 0.3050(5) 0.1414(4) 0.4051(5) 0.104(3) Uani 1 1 d G U . . .
H8 H 0.262018 0.185820 0.418848 0.125 Uiso 1 1 calc R . . . .
C9 C 0.3184(5) 0.0811(4) 0.4494(3) 0.101(3) Uani 1 1 d G U . . .
H9 H 0.284611 0.084342 0.493324 0.122 Uiso 1 1 calc R . . . .
C10 C 0.3812(5) 0.0162(3) 0.4293(3) 0.083(3) Uani 1 1 d G U . . .
H10 H 0.390396 -0.025002 0.459566 0.099 Uiso 1 1 calc R . . . .
C11 C 0.4306(5) 0.0115(3) 0.3650(4) 0.091(3) Uani 1 1 d G U . . .
H11 H 0.473590 -0.032869 0.351332 0.109 Uiso 1 1 calc R . . . .
C12 C 0.4172(5) 0.0718(5) 0.3208(3) 0.089(3) Uani 1 1 d G U . . .
F1 F 0.2077(10) 0.4523(8) 0.3495(7) 0.088(4) Uani 0.433(9) 1 d D U P A 1
C18 C 0.4401(5) 0.8178(5) -0.0100(5) 0.102(3) Uani 1 1 d . U . . .
C13 C 0.4547(7) 0.7719(7) 0.0437(4) 0.114(3) Uani 1 1 d G U . . .
H13 H 0.423158 0.787262 0.085836 0.137 Uiso 1 1 calc R . . . .
C14 C 0.5154(8) 0.7034(6) 0.0358(5) 0.138(5) Uani 1 1 d G U . . .
H14 H 0.525420 0.671957 0.072441 0.166 Uiso 1 1 calc R . . . .
C15 C 0.5616(7) 0.6808(5) -0.0259(7) 0.141(5) Uani 1 1 d G U . . .
H15 H 0.603122 0.634000 -0.031322 0.169 Uiso 1 1 calc R . . . .
C16 C 0.5470(6) 0.7268(6) -0.0796(5) 0.129(4) Uani 1 1 d G U . . .
H16 H 0.578563 0.711349 -0.121691 0.154 Uiso 1 1 calc R . . . .
C17 C 0.4863(6) 0.7953(5) -0.0716(4) 0.098(3) Uani 1 1 d G U . . .
H17 H 0.476300 0.826655 -0.108297 0.117 Uiso 1 1 calc R . . . .
C123 C 0.6728(9) 0.3196(8) 0.0202(8) 0.067(4) Uani 0.647(16) 1 d . U P B 2
H12D H 0.632690 0.310466 0.062504 0.100 Uiso 0.647(16) 1 calc GR . P B 2
H12E H 0.663126 0.295873 -0.012342 0.100 Uiso 0.647(16) 1 calc GR . P B 2
H12F H 0.662074 0.372876 0.008842 0.100 Uiso 0.647(16) 1 calc GR . P B 2
C124 C 0.7820(12) 0.2084(8) 0.0517(9) 0.078(5) Uani 0.647(16) 1 d . U P B 2
H12G H 0.844140 0.187229 0.048736 0.117 Uiso 0.647(16) 1 calc GR . P B 2
H12H H 0.763663 0.179446 0.028029 0.117 Uiso 0.647(16) 1 calc GR . P B 2
H12I H 0.747177 0.207424 0.097102 0.117 Uiso 0.647(16) 1 calc GR . P B 2
F4 F 0.3572(12) 0.3232(10) 0.4412(12) 0.123(6) Uani 0.433(9) 1 d D U P A 1
C122 C 0.8253(12) 0.2860(11) -0.0476(7) 0.080(5) Uani 0.647(16) 1 d . U P B 2
H12J H 0.814502 0.335949 -0.068796 0.119 Uiso 0.647(16) 1 calc GR . P B 2
H12K H 0.810894 0.253101 -0.070175 0.119 Uiso 0.647(16) 1 calc GR . P B 2
H12L H 0.887167 0.267979 -0.048719 0.119 Uiso 0.647(16) 1 calc GR . P B 2
F2 F 0.3305(11) 0.3355(9) 0.3260(7) 0.108(5) Uani 0.433(9) 1 d D U P A 1
C128 C 0.9421(8) 0.9097(9) 0.0061(8) 0.078(4) Uani 0.588(15) 1 d D U P C 1
H12M H 0.961915 0.856437 0.001474 0.117 Uiso 0.588(15) 1 calc GR . P C 1
H12N H 0.984661 0.925048 0.019519 0.117 Uiso 0.588(15) 1 calc GR . P C 1
H12O H 0.936693 0.936013 -0.035282 0.117 Uiso 0.588(15) 1 calc GR . P C 1
C127 C 0.8202(11) 1.0155(6) 0.0480(9) 0.084(5) Uani 0.588(15) 1 d D U P C 1
H12P H 0.826251 1.030689 0.002241 0.125 Uiso 0.588(15) 1 calc GR . P C 1
H12Q H 0.855574 1.037750 0.063244 0.125 Uiso 0.588(15) 1 calc GR . P C 1
H12R H 0.758539 1.031913 0.072935 0.125 Uiso 0.588(15) 1 calc GR . P C 1
C126 C 0.9170(12) 0.8598(9) 0.0830(10) 0.067(5) Uani 0.412(15) 1 d D U P C 2
H12S H 0.883063 0.831000 0.116976 0.101 Uiso 0.412(15) 1 calc GR . P C 2
H12T H 0.954268 0.877208 0.100607 0.101 Uiso 0.412(15) 1 calc GR . P C 2
H12U H 0.953818 0.828743 0.047530 0.101 Uiso 0.412(15) 1 calc GR . P C 2
F5 F 0.2211(12) 0.4496(9) 0.4673(7) 0.107(5) Uani 0.433(9) 1 d D U P A 1
Cl3 Cl 0.3190(6) 0.6453(4) 0.1859(4) 0.234(4) Uani 1 1 d . U . . .
C1 C 0.847(2) 0.2185(17) -0.0067(16) 0.079(9) Uani 0.353(16) 1 d . U P B 1
H1A H 0.893665 0.236403 -0.038922 0.118 Uiso 0.353(16) 1 calc GR . P B 1
H1B H 0.825050 0.188569 -0.027136 0.118 Uiso 0.353(16) 1 calc GR . P B 1
H1C H 0.869088 0.188320 0.027952 0.118 Uiso 0.353(16) 1 calc GR . P B 1
C2 C 0.709(3) 0.239(2) 0.0756(19) 0.099(11) Uani 0.353(16) 1 d . U P B 1
H2A H 0.735216 0.220322 0.111353 0.148 Uiso 0.353(16) 1 calc GR . P B 1
H2B H 0.707687 0.197257 0.055413 0.148 Uiso 0.353(16) 1 calc GR . P B 1
H2C H 0.649655 0.269849 0.092119 0.148 Uiso 0.353(16) 1 calc GR . P B 1
C3 C 0.746(3) 0.341(3) -0.038(2) 0.119(14) Uani 0.353(16) 1 d . U P B 1
H3A H 0.682285 0.363990 -0.027613 0.179 Uiso 0.353(16) 1 calc GR . P B 1
H3B H 0.763997 0.312332 -0.075714 0.179 Uiso 0.353(16) 1 calc GR . P B 1
H3C H 0.776633 0.379817 -0.047879 0.179 Uiso 0.353(16) 1 calc GR . P B 1
F6 F 0.3549(10) 0.4468(8) 0.3670(8) 0.083(4) Uani 0.433(9) 1 d D U P A 1
F3 F 0.1995(9) 0.3257(9) 0.4286(9) 0.077(4) Uani 0.433(9) 1 d D U P A 1
C4 C 0.3826(7) 0.5672(6) 0.1756(8) 0.147(5) Uani 1 1 d . U . . .
C5 C 0.3837(8) 0.5191(10) 0.2304(6) 0.151(4) Uani 1 1 d G U . . .
H5 H 0.347787 0.535212 0.271574 0.182 Uiso 1 1 calc R . . . .
C6 C 0.4373(11) 0.4475(9) 0.2252(7) 0.179(6) Uani 1 1 d G U . . .
H6 H 0.438074 0.414613 0.262655 0.214 Uiso 1 1 calc R . . . .
C1A C 0.4899(9) 0.4239(7) 0.1650(9) 0.192(7) Uani 1 1 d G U . . .
H1AA H 0.526569 0.374921 0.161359 0.231 Uiso 1 1 calc R . . . .
C1B C 0.4889(9) 0.4719(9) 0.1101(7) 0.173(6) Uani 1 1 d G U . . .
H1BA H 0.524778 0.455827 0.068981 0.208 Uiso 1 1 calc R . . . .
C1C C 0.4352(10) 0.5436(8) 0.1154(6) 0.155(5) Uani 1 1 d G U . . .
H1CA H 0.434491 0.576427 0.077898 0.185 Uiso 1 1 calc R . . . .
C1D C 0.8558(14) 0.9108(12) 0.1243(7) 0.102(6) Uani 0.588(15) 1 d D U P C 1
H1DA H 0.796251 0.924656 0.153477 0.153 Uiso 0.588(15) 1 calc GR . P C 1
H1DB H 0.891722 0.938341 0.132788 0.153 Uiso 0.588(15) 1 calc GR . P C 1
H1DC H 0.881339 0.857697 0.131365 0.153 Uiso 0.588(15) 1 calc GR . P C 1
C1E C 0.8045(14) 0.9776(12) 0.1114(10) 0.086(6) Uani 0.412(15) 1 d D U P C 2
H1EA H 0.757975 1.016915 0.099003 0.129 Uiso 0.412(15) 1 calc GR . P C 2
H1EB H 0.845351 0.999444 0.120549 0.129 Uiso 0.412(15) 1 calc GR . P C 2
H1EC H 0.778739 0.948756 0.149966 0.129 Uiso 0.412(15) 1 calc GR . P C 2
C1F C 0.9027(16) 0.9673(15) -0.0002(10) 0.105(8) Uani 0.412(15) 1 d D U P C 2
H1FA H 0.913754 0.942444 -0.038960 0.157 Uiso 0.412(15) 1 calc GR . P C 2
H1FB H 0.958577 0.966805 0.005843 0.157 Uiso 0.412(15) 1 calc GR . P C 2
H1FC H 0.868420 1.018517 -0.004971 0.157 Uiso 0.412(15) 1 calc GR . P C 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
Sb1 F4A 1.900(8) . ?
Sb1 F1A 1.801(7) . ?
Sb1 F2A 1.859(8) . ?
Sb1 F3A 1.962(8) . ?
Sb1 F5A 1.924(8) . ?
Sb1 F6A 1.811(8) . ?
Sb1 F1 1.952(10) . ?
Sb1 F4 1.851(11) . ?
Sb1 F2 1.956(11) . ?
Sb1 F5 1.786(11) . ?
Sb1 F6 1.947(11) . ?
Sb1 F3 1.830(12) . ?
Ni1 N2 1.906(5) . ?
Ni1 N4 1.916(4) . ?
Ni1 N3 1.908(4) . ?
Ni1 N5 1.909(5) . ?
Ni2 N7 1.919(5) . ?
Ni2 N10 1.919(4) . ?
Ni2 N8 1.911(5) . ?
Ni2 N9 1.928(5) . ?
Cl4 C21 1.737(8) . ?
Cl2 C12 1.733(7) . ?
Cl1 C27 1.731(7) . ?
Cl5 C18 1.680(9) . ?
N6 C39 1.360(7) . ?
N6 C40 1.375(7) . ?
N6 C67 1.449(7) . ?
N2 C48 1.360(7) . ?
N2 C45 1.391(7) . ?
N4 C39 1.356(7) . ?
N4 C36 1.411(7) . ?
N7 C68 1.376(7) . ?
N7 C71 1.389(7) . ?
N10 C86 1.373(7) . ?
N10 C83 1.389(7) . ?
N8 C76 1.378(7) . ?
N8 C73 1.379(7) . ?
N3 C40 1.345(7) . ?
N3 C43 1.399(7) . ?
N5 C34 1.367(7) . ?
N5 C31 1.379(7) . ?
N9 C81 1.364(7) . ?
N9 C78 1.366(8) . ?
N1 C48 1.335(8) . ?
N1 C31 1.308(8) . ?
C39 C38 1.437(8) . ?
C40 C41 1.427(8) . ?
C38 C37 1.353(8) . ?
C38 C85 1.432(8) . ?
C36 C37 1.416(8) . ?
C36 C35 1.396(8) . ?
C90 C91 1.384(8) . ?
C90 C89 1.403(8) . ?
C90 C97 1.540(8) . ?
C48 C47 1.445(8) . ?
C86 C67 1.372(8) . ?
C86 C85 1.421(7) . ?
C45 C46 1.442(8) . ?
C45 C44 1.392(8) . ?
C49 C50 1.399(8) . ?
C49 C55 1.400(8) . ?
C49 C35 1.491(7) . ?
C111 C112 1.394(8) . ?
C111 C72 1.498(8) . ?
C111 C116 1.387(8) . ?
C67 C68 1.388(7) . ?
C68 C69 1.415(8) . ?
C43 C42 1.409(8) . ?
C43 C44 1.389(8) . ?
C76 C77 1.386(8) . ?
C76 C75 1.431(8) . ?
C113 C112 1.395(8) . ?
C113 C114 1.397(9) . ?
C113 C117 1.522(8) . ?
C34 C35 1.394(8) . ?
C34 C33 1.454(8) . ?
C50 C52 1.381(9) . ?
C50 C51 1.526(9) . ?
C84 C85 1.368(8) . ?
C84 C83 1.435(8) . ?
C69 C70 1.377(8) . ?
C69 C41 1.422(8) . ?
C73 C72 1.386(8) . ?
C73 C74 1.422(8) . ?
C71 C70 1.419(8) . ?
C71 C72 1.391(8) . ?
C55 C54 1.388(8) . ?
C55 C56 1.499(9) . ?
C83 C82 1.395(8) . ?
C87 C89 1.390(8) . ?
C87 C82 1.490(8) . ?
C87 C88 1.380(9) . ?
C41 C42 1.365(8) . ?
C101 C77 1.502(8) . ?
C101 C106 1.400(8) . ?
C101 C102 1.385(9) . ?
C31 C32 1.438(8) . ?
C52 C53 1.403(9) . ?
C81 C82 1.400(8) . ?
C81 C80 1.450(8) . ?
C77 C78 1.400(8) . ?
C78 C79 1.425(8) . ?
C33 C32 1.348(9) . ?
C91 C92 1.383(8) . ?
C53 C54 1.382(9) . ?
C53 C57 1.482(9) . ?
C105 C106 1.378(8) . ?
C105 C107 1.546(8) . ?
C105 C104 1.396(9) . ?
C58 C44 1.494(8) . ?
C58 C59 1.401(9) . ?
C58 C65 1.397(9) . ?
C114 C115 1.379(9) . ?
C116 C115 1.411(9) . ?
C46 C47 1.345(9) . ?
C88 C92 1.406(8) . ?
C117 C120 1.524(9) . ?
C117 C119 1.538(10) . ?
C117 C118 1.520(9) . ?
C63 C65 1.399(9) . ?
C63 C62 1.372(10) . ?
C79 C80 1.354(9) . ?
C92 C93 1.531(9) . ?
C97 C98 1.522(10) . ?
C97 C99 1.524(12) . ?
C97 C100 1.504(10) . ?
C59 C61 1.393(10) . ?
C59 C60 1.499(10) . ?
C65 C64 1.508(9) . ?
C107 C110 1.540(9) . ?
C107 C108 1.530(9) . ?
C107 C109 1.534(9) . ?
C74 C75 1.351(9) . ?
C21 C22 1.376(12) . ?
C21 C20 1.370(12) . ?
C115 C121 1.523(9) . ?
C104 C103 1.383(9) . ?
C62 C61 1.389(11) . ?
C62 C66 1.506(9) . ?
C102 C103 1.400(9) . ?
C93 C95 1.512(13) . ?
C93 C94 1.502(12) . ?
C93 C96 1.536(11) . ?
C121 C123 1.538(15) . ?
C121 C124 1.516(18) . ?
C121 C122 1.534(17) . ?
C121 C1 1.60(3) . ?
C121 C2 1.62(4) . ?
C121 C3 1.62(5) . ?
C103 C125 1.536(9) . ?
C24 C23 1.375(14) . ?
C24 C19 1.377(16) . ?
C22 C23 1.357(13) . ?
C20 C19 1.383(15) . ?
C125 C128 1.534(12) . ?
C125 C127 1.589(13) . ?
C125 C126 1.574(13) . ?
C125 C1D 1.468(12) . ?
C125 C1E 1.500(14) . ?
C125 C1F 1.494(14) . ?
C28 C29 1.3900 . ?
C28 C27 1.3900 . ?
C29 C30 1.3900 . ?
C30 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C18 C13 1.3900 . ?
C18 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
Cl3 C4 1.552(12) . ?
C4 C5 1.3900 . ?
C4 C1C 1.3900 . ?
C5 C6 1.3900 . ?
C6 C1A 1.3900 . ?
C1A C1B 1.3900 . ?
C1B C1C 1.3900 . ?

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
F4A Sb1 F3A 85.6(5) . . ?
F4A Sb1 F5A 85.7(6) . . ?
F1A Sb1 F4A 92.4(5) . . ?
F1A Sb1 F2A 93.9(4) . . ?
F1A Sb1 F3A 173.4(4) . . ?
F1A Sb1 F5A 90.1(5) . . ?
F1A Sb1 F6A 98.7(5) . . ?
F2A Sb1 F4A 171.4(6) . . ?
F2A Sb1 F3A 87.5(4) . . ?
F2A Sb1 F5A 88.4(5) . . ?
F5A Sb1 F3A 83.5(5) . . ?
F6A Sb1 F4A 92.3(6) . . ?
F6A Sb1 F2A 92.5(6) . . ?
F6A Sb1 F3A 87.7(5) . . ?
F6A Sb1 F5A 171.1(5) . . ?
F1 Sb1 F2 80.7(9) . . ?
F4 Sb1 F1 166.4(10) . . ?
F4 Sb1 F2 88.8(11) . . ?
F4 Sb1 F6 87.7(8) . . ?
F5 Sb1 F1 90.3(8) . . ?
F5 Sb1 F4 98.9(10) . . ?
F5 Sb1 F2 168.2(8) . . ?
F5 Sb1 F6 87.4(8) . . ?
F5 Sb1 F3 100.6(9) . . ?
F6 Sb1 F1 82.7(6) . . ?
F6 Sb1 F2 84.0(7) . . ?
F3 Sb1 F1 92.9(7) . . ?
F3 Sb1 F4 95.2(8) . . ?
F3 Sb1 F2 87.4(7) . . ?
F3 Sb1 F6 170.8(8) . . ?
N2 Ni1 N4 179.8(2) . . ?
N2 Ni1 N3 91.36(19) . . ?
N2 Ni1 N5 89.0(2) . . ?
N3 Ni1 N4 88.51(19) . . ?
N3 Ni1 N5 179.46(19) . . ?
N5 Ni1 N4 91.15(19) . . ?
N7 Ni2 N10 89.38(19) . . ?
N7 Ni2 N9 179.1(2) . . ?
N10 Ni2 N9 90.35(19) . . ?
N8 Ni2 N7 90.3(2) . . ?
N8 Ni2 N10 178.8(2) . . ?
N8 Ni2 N9 90.0(2) . . ?
C39 N6 C40 121.2(5) . . ?
C39 N6 C67 119.0(4) . . ?
C40 N6 C67 119.4(4) . . ?
C48 N2 Ni1 127.4(4) . . ?
C48 N2 C45 104.5(5) . . ?
C45 N2 Ni1 128.1(4) . . ?
C39 N4 Ni1 129.3(4) . . ?
C39 N4 C36 103.1(4) . . ?
C36 N4 Ni1 127.0(4) . . ?
C68 N7 Ni2 127.7(4) . . ?
C68 N7 C71 104.4(4) . . ?
C71 N7 Ni2 127.9(4) . . ?
C86 N10 Ni2 128.2(4) . . ?
C86 N10 C83 104.3(4) . . ?
C83 N10 Ni2 127.4(4) . . ?
C76 N8 Ni2 127.6(4) . . ?
C76 N8 C73 104.4(5) . . ?
C73 N8 Ni2 128.0(4) . . ?
C40 N3 Ni1 129.9(4) . . ?
C40 N3 C43 102.8(4) . . ?
C43 N3 Ni1 127.1(4) . . ?
C34 N5 Ni1 128.1(4) . . ?
C34 N5 C31 105.1(5) . . ?
C31 N5 Ni1 126.8(4) . . ?
C81 N9 Ni2 127.0(4) . . ?
C81 N9 C78 105.4(5) . . ?
C78 N9 Ni2 127.6(4) . . ?
C31 N1 C48 119.9(5) . . ?
N6 C39 C38 121.8(5) . . ?
N4 C39 N6 125.2(5) . . ?
N4 C39 C38 112.8(5) . . ?
N6 C40 C41 121.2(5) . . ?
N3 C40 N6 125.1(5) . . ?
N3 C40 C41 113.7(5) . . ?
C37 C38 C39 105.6(5) . . ?
C37 C38 C85 135.4(5) . . ?
C85 C38 C39 118.9(5) . . ?
N4 C36 C37 110.9(5) . . ?
C35 C36 N4 124.3(5) . . ?
C35 C36 C37 124.6(5) . . ?
C91 C90 C89 117.5(5) . . ?
C91 C90 C97 122.6(5) . . ?
C89 C90 C97 120.0(5) . . ?
N2 C48 C47 111.4(5) . . ?
N1 C48 N2 127.9(5) . . ?
N1 C48 C47 120.6(5) . . ?
N10 C86 C85 111.7(5) . . ?
C67 C86 N10 125.6(5) . . ?
C67 C86 C85 122.2(5) . . ?
N2 C45 C46 110.6(5) . . ?
N2 C45 C44 125.0(5) . . ?
C44 C45 C46 124.4(5) . . ?
C50 C49 C55 119.7(5) . . ?
C50 C49 C35 118.6(5) . . ?
C55 C49 C35 121.7(5) . . ?
C112 C111 C72 119.7(5) . . ?
C116 C111 C112 120.3(5) . . ?
C116 C111 C72 120.0(5) . . ?
C86 C67 N6 119.6(5) . . ?
C86 C67 C68 120.9(5) . . ?
C68 C67 N6 118.9(5) . . ?
N7 C68 C67 125.5(5) . . ?
N7 C68 C69 111.7(5) . . ?
C67 C68 C69 122.4(5) . . ?
N3 C43 C42 111.5(5) . . ?
C44 C43 N3 125.5(5) . . ?
C44 C43 C42 122.9(5) . . ?
N8 C76 C77 125.4(5) . . ?
N8 C76 C75 110.8(5) . . ?
C77 C76 C75 123.7(5) . . ?
C38 C37 C36 107.5(5) . . ?
C112 C113 C114 117.4(5) . . ?
C112 C113 C117 118.9(5) . . ?
C114 C113 C117 123.6(5) . . ?
C111 C112 C113 120.8(5) . . ?
N5 C34 C35 125.9(5) . . ?
N5 C34 C33 110.9(5) . . ?
C35 C34 C33 123.2(5) . . ?
C49 C50 C51 120.6(5) . . ?
C52 C50 C49 119.6(5) . . ?
C52 C50 C51 119.9(5) . . ?
C85 C84 C83 106.2(5) . . ?
C68 C69 C41 117.8(5) . . ?
C70 C69 C68 106.4(5) . . ?
C70 C69 C41 135.8(5) . . ?
N8 C73 C72 124.9(5) . . ?
N8 C73 C74 111.1(5) . . ?
C72 C73 C74 123.5(5) . . ?
N7 C71 C70 110.8(5) . . ?
N7 C71 C72 124.4(5) . . ?
C72 C71 C70 124.6(5) . . ?
C69 C70 C71 106.7(5) . . ?
C86 C85 C38 117.6(5) . . ?
C84 C85 C38 135.6(5) . . ?
C84 C85 C86 106.8(5) . . ?
C49 C55 C56 121.9(5) . . ?
C54 C55 C49 119.1(5) . . ?
C54 C55 C56 119.0(5) . . ?
N10 C83 C84 110.9(5) . . ?
N10 C83 C82 124.5(5) . . ?
C82 C83 C84 124.3(5) . . ?
C89 C87 C82 122.0(5) . . ?
C88 C87 C89 120.2(5) . . ?
C88 C87 C82 117.8(5) . . ?
C69 C41 C40 120.0(5) . . ?
C42 C41 C40 104.9(5) . . ?
C42 C41 C69 135.1(5) . . ?
C36 C35 C49 119.0(5) . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 C49 119.4(5) . . ?
C106 C101 C77 119.8(5) . . ?
C102 C101 C77 120.4(5) . . ?
C102 C101 C106 119.8(5) . . ?
N5 C31 C32 110.5(5) . . ?
N1 C31 N5 128.2(5) . . ?
N1 C31 C32 121.1(5) . . ?
C73 C72 C111 119.8(5) . . ?
C73 C72 C71 122.0(5) . . ?
C71 C72 C111 117.8(5) . . ?
C50 C52 C53 121.8(6) . . ?
N9 C81 C82 126.1(5) . . ?
N9 C81 C80 110.5(5) . . ?
C82 C81 C80 123.1(5) . . ?
C76 C77 C101 119.0(5) . . ?
C76 C77 C78 121.6(5) . . ?
C78 C77 C101 119.0(5) . . ?
N9 C78 C77 124.6(5) . . ?
N9 C78 C79 111.0(5) . . ?
C77 C78 C79 123.7(5) . . ?
C32 C33 C34 106.1(5) . . ?
C92 C91 C90 123.9(5) . . ?
C52 C53 C57 120.6(6) . . ?
C54 C53 C52 117.4(5) . . ?
C54 C53 C57 122.0(6) . . ?
C41 C42 C43 107.0(5) . . ?
C106 C105 C107 119.7(5) . . ?
C106 C105 C104 118.4(5) . . ?
C104 C105 C107 121.9(5) . . ?
C33 C32 C31 107.3(5) . . ?
C87 C89 C90 120.4(5) . . ?
C59 C58 C44 118.9(5) . . ?
C65 C58 C44 121.4(5) . . ?
C65 C58 C59 119.6(5) . . ?
C53 C54 C55 122.5(5) . . ?
C115 C114 C113 123.5(5) . . ?
C105 C106 C101 120.6(6) . . ?
C83 C82 C87 119.8(5) . . ?
C83 C82 C81 121.1(5) . . ?
C81 C82 C87 119.1(5) . . ?
C111 C116 C115 120.3(6) . . ?
C47 C46 C45 106.7(5) . . ?
C87 C88 C92 121.0(5) . . ?
C113 C117 C120 112.6(5) . . ?
C113 C117 C119 108.9(5) . . ?
C120 C117 C119 108.2(5) . . ?
C118 C117 C113 110.2(5) . . ?
C118 C117 C120 107.9(5) . . ?
C118 C117 C119 109.0(6) . . ?
C62 C63 C65 122.1(6) . . ?
C80 C79 C78 107.0(5) . . ?
C45 C44 C58 120.3(5) . . ?
C43 C44 C45 121.5(5) . . ?
C43 C44 C58 118.2(5) . . ?
C91 C92 C88 117.0(5) . . ?
C91 C92 C93 122.7(5) . . ?
C88 C92 C93 120.3(5) . . ?
C98 C97 C90 110.6(5) . . ?
C98 C97 C99 108.5(7) . . ?
C99 C97 C90 108.4(6) . . ?
C100 C97 C90 113.0(6) . . ?
C100 C97 C98 108.5(7) . . ?
C100 C97 C99 107.7(7) . . ?
C46 C47 C48 106.7(5) . . ?
C58 C59 C60 120.8(6) . . ?
C61 C59 C58 119.5(6) . . ?
C61 C59 C60 119.8(6) . . ?
C58 C65 C63 119.0(6) . . ?
C58 C65 C64 120.9(5) . . ?
C63 C65 C64 120.1(6) . . ?
C110 C107 C105 108.5(5) . . ?
C108 C107 C105 109.8(5) . . ?
C108 C107 C110 109.9(6) . . ?
C108 C107 C109 108.0(6) . . ?
C109 C107 C105 113.2(5) . . ?
C109 C107 C110 107.2(5) . . ?
C75 C74 C73 106.9(5) . . ?
C74 C75 C76 106.8(5) . . ?
C22 C21 Cl4 119.6(6) . . ?
C20 C21 Cl4 119.0(7) . . ?
C20 C21 C22 121.4(8) . . ?
C114 C115 C116 117.8(6) . . ?
C114 C115 C121 121.4(6) . . ?
C116 C115 C121 120.8(6) . . ?
C79 C80 C81 106.0(5) . . ?
C103 C104 C105 122.5(6) . . ?
C63 C62 C61 118.4(6) . . ?
C63 C62 C66 120.7(7) . . ?
C61 C62 C66 120.9(7) . . ?
C101 C102 C103 120.7(6) . . ?
C62 C61 C59 121.4(6) . . ?
C92 C93 C96 110.7(6) . . ?
C95 C93 C92 108.2(6) . . ?
C95 C93 C96 113.7(9) . . ?
C94 C93 C92 111.6(6) . . ?
C94 C93 C95 110.6(8) . . ?
C94 C93 C96 102.0(8) . . ?
C115 C121 C123 113.0(7) . . ?
C115 C121 C122 109.4(8) . . ?
C115 C121 C1 112.0(12) . . ?
C115 C121 C2 107.6(14) . . ?
C115 C121 C3 105.4(17) . . ?
C124 C121 C115 110.1(8) . . ?
C124 C121 C123 110.6(10) . . ?
C124 C121 C122 107.3(11) . . ?
C122 C121 C123 106.1(11) . . ?
C1 C121 C2 96(2) . . ?
C1 C121 C3 106(2) . . ?
C3 C121 C2 129(2) . . ?
C104 C103 C102 117.9(6) . . ?
C104 C103 C125 121.0(6) . . ?
C102 C103 C125 121.1(6) . . ?
C23 C24 C19 120.0(9) . . ?
C23 C22 C21 119.5(8) . . ?
C21 C20 C19 118.6(9) . . ?
C22 C23 C24 120.4(9) . . ?
C24 C19 C20 120.1(9) . . ?
C103 C125 C127 107.1(8) . . ?
C103 C125 C126 105.9(8) . . ?
C128 C125 C103 109.2(8) . . ?
C128 C125 C127 103.4(9) . . ?
C1D C125 C103 115.1(9) . . ?
C1D C125 C128 115.0(10) . . ?
C1D C125 C127 106.0(10) . . ?
C1E C125 C103 110.3(10) . . ?
C1E C125 C126 107.4(11) . . ?
C1F C125 C103 111.3(10) . . ?
C1F C125 C126 110.4(12) . . ?
C1F C125 C1E 111.4(12) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C30 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C28 C27 Cl1 117.8(6) . . ?
C26 C27 Cl1 122.2(6) . . ?
C26 C27 C28 120.0 . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C12 C11 C10 120.0 . . ?
C7 C12 Cl2 119.2(5) . . ?
C11 C12 Cl2 120.8(5) . . ?
C11 C12 C7 120.0 . . ?
C13 C18 Cl5 119.5(7) . . ?
C13 C18 C17 120.0 . . ?
C17 C18 Cl5 120.4(7) . . ?
C18 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C5 C4 Cl3 116.4(12) . . ?
C5 C4 C1C 120.0 . . ?
C1C C4 Cl3 123.6(12) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1A 120.0 . . ?
C1B C1A C6 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1B C1C C4 120.0 . . ?

_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 -0.559 0.343 0.181 610 81 ' '
2 -0.441 0.657 0.819 610 81 ' '
3 0.445 0.042 0.543 10 -1 ' '
4 0.556 0.958 0.456 10 -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 1.805
_oxdiff_exptl_absorpt_empirical_full_min 0.635
# start Validation Reply Form
_vrf_PLAT971_15                  
;
PROBLEM: Check Calcd Resid. Dens.  1.37Ang From C1B             3.84 eA-3
RESPONSE: The Q peak near the PhCl solvent may be caused by a disordered PhCl
 solvent.The Q peaks near the Sb atom may be caused by the Fourier
 truncation.
;
_vrf_PLAT972_15                  
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Sb1            -2.99 eA-3
RESPONSE: The Q peaks near the Sb atom may be caused by the Fourier
 truncation.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2310183'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_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         'C160 H170 N14 Ni3'
_chemical_formula_sum            'C160 H170 N14 Ni3'
_chemical_formula_weight         2465.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 N10 H150 Ni3'
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                   12.1732(4)
_cell_length_b                   15.6437(3)
_cell_length_c                   24.1466(4)
_cell_angle_alpha                72.6545(16)
_cell_angle_beta                 80.455(2)
_cell_angle_gamma                79.266(2)
_cell_volume                     4282.51(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24972
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4550
_cell_measurement_theta_min      4.1660
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.975
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  97.00   1.00    2.00    --   34.23  77.00-120.00   88
  2  ω     64.00  93.00   1.00    2.00    --   34.23  38.00-120.00   29
  3  ω     66.00 105.00   1.00    2.00    --   34.23  19.00-150.00   39
  4  ω     56.00  98.00   1.00    2.00    --   34.23   0.00 -90.00   42
  5  ω     47.00  97.00   1.00    2.00    --   34.23  77.00   0.00   50
  6  ω     61.00 102.00   1.00    2.00    --   34.23  77.00  30.00   41
  7  ω     68.00 100.00   1.00    2.00    --   34.23  77.00 120.00   32
  8  ω     50.00 102.00   1.00    2.00    --   34.23  77.00  90.00   52
  9  ω    113.00 175.00   1.00    8.00    --  107.46  77.00 -30.00   62
 10  ω    133.00 169.00   1.00    8.00    --  107.46  61.00-120.00   36
 11  ω    148.00 173.00   1.00    8.00    --  107.46  77.00-180.00   25
 12  ω    129.00 163.00   1.00    8.00    --  107.46  61.00-180.00   34
 13  ω    120.00 173.00   1.00    8.00    --  107.46  77.00-150.00   53
 14  ω    123.00 160.00   1.00    8.00    --  107.46  77.00 -60.00   37
 15  ω    114.00 172.00   1.00    8.00    --  107.46  77.00   0.00   58
 16  ω    129.00 170.00   1.00    8.00    --  107.46  61.00  90.00   41
 17  ω    123.00 175.00   1.00    8.00    --  107.46  77.00 150.00   52
 18  ω    122.00 174.00   1.00    8.00    --  107.46  77.00  60.00   52
 19  ω    116.00 175.00   1.00    8.00    --  107.46  77.00  30.00   59
 20  ω     89.00 115.00   1.00    8.00    --  107.46  61.00 -90.00   26
 21  ω     89.00 115.00   1.00    8.00    --  107.46  61.00 -60.00   26
 22  ω     89.00 132.00   1.00    8.00    --  107.46  61.00 -30.00   43
 23  ω     86.00 113.00   1.00    8.00    --  107.46  30.00  30.00   27
 24  ω     89.00 116.00   1.00    8.00    --  107.46  61.00   0.00   27
 25  ω     89.00 115.00   1.00    8.00    --  107.46  61.00  30.00   26
 26  ω     89.00 115.00   1.00    8.00    --  107.46  61.00  60.00   26
 27  ω     87.00 115.00   1.00    8.00    --  107.46  30.00  90.00   28
 28  ω     89.00 115.00   1.00    8.00    --  107.46  61.00  90.00   26
 29  ω     89.00 116.00   1.00    8.00    --  107.46  61.00 120.00   27
 30  ω     90.00 115.00   1.00    8.00    --  107.46  61.00 150.00   25
 31  ω     86.00 117.00   1.00    8.00    --  107.46  30.00 150.00   31
 32  ω     86.00 114.00   1.00    8.00    --  107.46  30.00 120.00   28
 33  ω     81.00 175.00   1.00    8.00    --  107.46  77.00 120.00   94
 34  ω     86.00 121.00   1.00    8.00    --  107.46  30.00 -60.00   35
 35  ω     89.00 115.00   1.00    8.00    --  107.46  61.00-120.00   26
 36  ω     89.00 116.00   1.00    8.00    --  107.46  61.00-150.00   27
 37  ω     89.00 116.00   1.00    8.00    --  107.46  61.00-180.00   27
 38  ω     81.00 107.00   1.00    8.00    --  107.46  77.00-120.00   26
 39  ω     81.00 174.00   1.00    8.00    --  107.46  77.00 -90.00   93
 40  ω     86.00 115.00   1.00    8.00    --  107.46  30.00-120.00   29
 41  ω     81.00 107.00   1.00    8.00    --  107.46  77.00-180.00   26
 42  ω     81.00 107.00   1.00    8.00    --  107.46  77.00-150.00   26
 43  ω     86.00 116.00   1.00    8.00    --  107.46  30.00-150.00   30
 44  ω     86.00 119.00   1.00    8.00    --  107.46  30.00-180.00   33
 45  ω     86.00 112.00   1.00    8.00    --  107.46  30.00 -90.00   26
 46  ω     81.00 107.00   1.00    8.00    --  107.46  77.00 -30.00   26
 47  ω     81.00 107.00   1.00    8.00    --  107.46  77.00   0.00   26
 48  ω     81.00 107.00   1.00    8.00    --  107.46  77.00  30.00   26
 49  ω     81.00 108.00   1.00    8.00    --  107.46  77.00  60.00   27
 50  ω     81.00 107.00   1.00    8.00    --  107.46  77.00  90.00   26
 51  ω     86.00 113.00   1.00    8.00    --  107.46  30.00  60.00   27
 52  ω     86.00 112.00   1.00    8.00    --  107.46  30.00   0.00   26
 53  ω     86.00 119.00   1.00    8.00    --  107.46  30.00 -30.00   33
 54  ω     81.00 107.00   1.00    8.00    --  107.46  77.00 -60.00   26
 55  ω     47.00 102.00   1.00    2.00    --   34.23  77.00 -60.00   55
 56  ω     16.00  57.00   1.00    2.00    --   34.23  38.00-120.00   41
 57  ω     17.00  86.00   1.00    2.00    --   34.23  57.00 -60.00   69
 58  ω     17.00  64.00   1.00    2.00    --   34.23  57.00   0.00   47
 59  ω     19.00  79.00   1.00    2.00    --   34.23  57.00  90.00   60
 60  ω     13.00  64.00   1.00    2.00    --   34.23  77.00 120.00   51
 61  ω      7.00  34.00   1.00    2.00    --   34.23  77.00  90.00   27
 62  ω      8.00  60.00   1.00    2.00    --   34.23  77.00  30.00   52
 63  ω      7.00  34.00   1.00    2.00    --   34.23  77.00 -60.00   27
 64  ω      8.00  35.00   1.00    2.00    --   34.23  77.00   0.00   27
 65  ω    -27.00  28.00   1.00    2.00    --   34.23   0.00 -90.00   55
 66  ω     11.00  45.00   1.00    2.00    --   34.23  19.00-150.00   34
 67  ω      7.00  71.00   1.00    2.00    --   34.23  77.00-180.00   64
 68  ω     28.00  53.00   1.00    2.00    --   34.23 -38.00   0.00   25
 69  ω      1.00  71.00   1.00    2.00    --   34.23 -99.00  90.00   70
 70  ω     23.00  84.00   1.00    2.00    --   34.23-125.00  30.00   61
 71  ω     23.00  88.00   1.00    2.00    --   34.23-125.00 -60.00   65
 72  ω     24.00  81.00   1.00    2.00    --   34.23-125.00-150.00   57
 73  ω     38.00  94.00   1.00    8.00    --  107.46 -94.00-180.00   56
 74  ω    105.00 134.00   1.00    8.00    --  107.46 -77.00 -90.00   29
 75  ω     56.00 115.00   1.00    8.00    --  107.46-111.00 -90.00   59
 76  ω     43.00  81.00   1.00    8.00    --  107.46 -77.00 -90.00   38
 77  ω     39.00 106.00   1.00    8.00    --  107.46 -94.00 -30.00   67
 78  ω     53.00 106.00   1.00    8.00    --  107.46-111.00  90.00   53
 79  ω     38.00 107.00   1.00    8.00    --  107.46 -94.00 120.00   69
 80  ω     81.00 107.00   1.00    8.00    --  107.46  77.00 150.00   26
 81  ω    -19.00  53.00   1.00    2.00    --   34.23 -38.00  60.00   72
 82  ω    -32.00  45.00   1.00    2.00    --   34.23 -77.00 -90.00   77
 83  ω    -31.00  14.00   1.00    2.00    --   34.23 -38.00   0.00   45
 84  ω    -35.00  42.00   1.00    2.00    --   34.23 -38.00 150.00   77
;
_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      -0.0127362000
_diffrn_orient_matrix_UB_12      0.0485821000
_diffrn_orient_matrix_UB_13      -0.0647378000
_diffrn_orient_matrix_UB_21      -0.0547753000
_diffrn_orient_matrix_UB_22      0.0874414000
_diffrn_orient_matrix_UB_23      0.0165509000
_diffrn_orient_matrix_UB_31      0.1168820000
_diffrn_orient_matrix_UB_32      0.0294532000
_diffrn_orient_matrix_UB_33      -0.0080823000
_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                12632
_reflns_number_total             15113
_reflns_odcompleteness_completeness 99.87
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         15113
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.017
_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)+(0.0682P)²+5.8186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1605
_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
 C64, C65, C66, C67, C65A, C66A, C67A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C51, C52, C53, C51A, C52A, C53A
 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(C65A) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C66)
\\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C66A)=Sof(H66D)=Sof(H66E)=
 Sof(H66F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=1-FVAR(1)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(1)
 Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(2)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C23(H23), C27(H27), C28(H28), C31(H31), C33(H33), C35(H35), C45(H45), C47(H47),
  C49(H49), C59(H59), C61(H61), C63(H63), C74(H74), C76(H76)
5.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C57(H57A,H57B,H57C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C71(H71A,H71B,H71C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C65(H65A,
 H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C51A(H51D,H51E,H51F),
 C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C65A(H65D,H65E,H65F), C66A(H66D,
 H66E,H66F), C67A(H67D,H67E,H67F)
;
_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 0.37794(4) 0.81420(2) 0.22300(2) 0.01960(11) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 1.000000 0.500000 0.02208(14) Uani 1 2 d S T P . .
N1 N 0.47176(19) 0.73096(13) 0.27804(9) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.32666(19) 0.71599(13) 0.20853(8) 0.0221(4) Uani 1 1 d . . . . .
N3 N 0.29095(18) 0.89673(13) 0.16505(9) 0.0219(4) Uani 1 1 d . . . . .
N4 N 0.41988(19) 0.91378(13) 0.24041(9) 0.0222(4) Uani 1 1 d . . . . .
N5 N 0.3725(2) 0.90555(16) 0.42443(10) 0.0311(5) Uani 1 1 d . . . . .
N6 N 0.34645(19) 0.99739(15) 0.49170(9) 0.0258(5) Uani 1 1 d . . . . .
N7 N 0.54986(19) 0.92286(14) 0.44956(9) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.5179(2) 0.74829(17) 0.32110(11) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.5866(3) 0.66864(17) 0.35147(12) 0.0297(6) Uani 1 1 d . . . . .
H2 H 0.625120 0.662802 0.383863 0.036 Uiso 1 1 calc R . . . .
C3 C 0.5863(3) 0.60347(17) 0.32517(12) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.627917 0.544313 0.334125 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5109(2) 0.64063(16) 0.28112(11) 0.0243(5) Uani 1 1 d . . . . .
C5 C 0.4685(2) 0.59057(16) 0.25295(10) 0.0244(5) Uani 1 1 d . . . . .
C6 C 0.3728(2) 0.62618(15) 0.22417(10) 0.0230(5) Uani 1 1 d . . . . .
C7 C 0.3007(3) 0.57178(17) 0.21340(11) 0.0289(6) Uani 1 1 d . . . . .
H7 H 0.314850 0.508018 0.219598 0.035 Uiso 1 1 calc R . . . .
C8 C 0.2089(2) 0.62759(17) 0.19284(11) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.144402 0.610290 0.184131 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2275(2) 0.71844(16) 0.18661(10) 0.0224(5) Uani 1 1 d . . . . .
C10 C 0.1658(2) 0.79711(17) 0.15584(11) 0.0245(5) Uani 1 1 d . . . . .
C11 C 0.2064(2) 0.87983(17) 0.14093(11) 0.0252(5) Uani 1 1 d . . . . .
C12 C 0.1712(2) 0.95705(17) 0.09397(12) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.113209 0.962529 0.070676 0.036 Uiso 1 1 calc R . . . .
C13 C 0.2366(2) 1.01975(17) 0.08960(12) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.235615 1.077068 0.061398 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3080(2) 0.98420(16) 0.13539(11) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.3692(2) 1.03506(15) 0.15359(11) 0.0223(5) Uani 1 1 d . . . . .
C16 C 0.4141(2) 1.00274(16) 0.20635(11) 0.0232(5) Uani 1 1 d . . . . .
C17 C 0.4552(2) 1.05601(17) 0.23532(12) 0.0267(6) Uani 1 1 d . . . . .
H17 H 0.462155 1.118493 0.220560 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4822(2) 1.00110(17) 0.28729(11) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.508442 1.018132 0.316825 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4637(2) 0.91171(16) 0.28979(11) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.5049(2) 0.83321(17) 0.33069(11) 0.0237(5) Uani 1 1 d . . . . .
C21 C 0.7546(2) 0.9073(2) 0.44627(11) 0.0311(6) Uani 1 1 d . . . . .
C22 C 0.6588(2) 0.88828(17) 0.43189(10) 0.0250(5) Uani 1 1 d . . . . .
C23 C 0.6584(2) 0.83954(17) 0.38990(11) 0.0263(6) Uani 1 1 d . . . . .
H23 H 0.722220 0.807325 0.372699 0.032 Uiso 1 1 calc R . . . .
C24 C 0.5513(2) 0.84786(16) 0.37946(11) 0.0256(6) Uani 1 1 d . . . . .
C25 C 0.4830(2) 0.89591(17) 0.41926(11) 0.0262(6) Uani 1 1 d . . . . .
C26 C 0.3106(3) 0.9498(2) 0.46014(12) 0.0328(6) Uani 1 1 d . . . . .
C27 C 0.1905(3) 0.9562(3) 0.46956(15) 0.0472(8) Uani 1 1 d . . . . .
H27 H 0.145533 0.928603 0.453191 0.057 Uiso 1 1 calc R . . . .
C28 C 0.1535(3) 1.0083(3) 0.50579(15) 0.0477(9) Uani 1 1 d . . . . .
H28 H 0.077251 1.024115 0.520209 0.057 Uiso 1 1 calc R . . . .
C29 C 0.2493(2) 1.0357(2) 0.51882(12) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.5156(2) 0.49343(16) 0.25754(11) 0.0265(6) Uani 1 1 d . . . . .
C31 C 0.5778(3) 0.47101(17) 0.20902(12) 0.0294(6) Uani 1 1 d . . . . .
H31 H 0.594089 0.517734 0.174568 0.035 Uiso 1 1 calc R . . . .
C32 C 0.6171(3) 0.38024(18) 0.20995(13) 0.0336(6) Uani 1 1 d . . . . .
C33 C 0.5901(3) 0.31475(18) 0.26093(14) 0.0380(7) Uani 1 1 d . . . . .
H33 H 0.614948 0.253002 0.262149 0.046 Uiso 1 1 calc R . . . .
C34 C 0.5283(3) 0.33481(18) 0.31049(13) 0.0388(7) Uani 1 1 d . . . . .
C35 C 0.4912(3) 0.42570(18) 0.30846(12) 0.0333(6) Uani 1 1 d . . . . .
H35 H 0.449223 0.441288 0.341796 0.040 Uiso 1 1 calc R . . . .
C36 C 0.6907(3) 0.3569(2) 0.15648(14) 0.0418(8) Uani 1 1 d . . . . .
C37 C 0.8049(4) 0.3888(4) 0.1508(2) 0.0797(14) Uani 1 1 d . . . . .
H37A H 0.793153 0.453284 0.148775 0.120 Uiso 1 1 calc GR . . . .
H37B H 0.850757 0.379347 0.115085 0.120 Uiso 1 1 calc GR . . . .
H37C H 0.843892 0.354085 0.184736 0.120 Uiso 1 1 calc GR . . . .
C38 C 0.6395(4) 0.4071(3) 0.10096(18) 0.0838(17) Uani 1 1 d . . . . .
H38A H 0.564886 0.390278 0.103439 0.126 Uiso 1 1 calc GR . . . .
H38B H 0.687961 0.391313 0.067717 0.126 Uiso 1 1 calc GR . . . .
H38C H 0.632408 0.472452 0.095611 0.126 Uiso 1 1 calc GR . . . .
C39 C 0.7087(6) 0.2567(3) 0.1612(2) 0.099(2) Uani 1 1 d . . . . .
H39A H 0.741190 0.222748 0.197360 0.148 Uiso 1 1 calc GR . . . .
H39B H 0.760273 0.245079 0.127626 0.148 Uiso 1 1 calc GR . . . .
H39C H 0.636401 0.237406 0.161653 0.148 Uiso 1 1 calc GR . . . .
C40 C 0.4990(4) 0.2578(2) 0.36517(16) 0.0514(9) Uani 1 1 d . . . . .
C41 C 0.4532(5) 0.2915(3) 0.41826(16) 0.0708(13) Uani 1 1 d . . . . .
H41A H 0.508217 0.323543 0.426118 0.106 Uiso 1 1 calc GR . . . .
H41B H 0.439047 0.239885 0.452104 0.106 Uiso 1 1 calc GR . . . .
H41C H 0.382707 0.332726 0.410969 0.106 Uiso 1 1 calc GR . . . .
C42 C 0.4095(5) 0.2105(3) 0.3524(2) 0.0800(14) Uani 1 1 d . . . . .
H42A H 0.339760 0.253168 0.346059 0.120 Uiso 1 1 calc GR . . . .
H42B H 0.394779 0.158339 0.385692 0.120 Uiso 1 1 calc GR . . . .
H42C H 0.437096 0.190020 0.317331 0.120 Uiso 1 1 calc GR . . . .
C43 C 0.6056(5) 0.1892(3) 0.3791(2) 0.108(2) Uani 1 1 d . . . . .
H43A H 0.629219 0.159132 0.347879 0.162 Uiso 1 1 calc GR . . . .
H43B H 0.589689 0.143938 0.416282 0.162 Uiso 1 1 calc GR . . . .
H43C H 0.665963 0.220778 0.381921 0.162 Uiso 1 1 calc GR . . . .
C44 C 0.0606(2) 0.79501(17) 0.13289(11) 0.0274(6) Uani 1 1 d . . . . .
C45 C 0.0559(2) 0.74414(17) 0.09508(11) 0.0271(6) Uani 1 1 d . . . . .
H45 H 0.121843 0.706666 0.084259 0.032 Uiso 1 1 calc R . . . .
C46 C -0.0432(3) 0.74716(18) 0.07291(12) 0.0311(6) Uani 1 1 d . . . . .
C47 C -0.1393(3) 0.8035(2) 0.08910(14) 0.0364(7) Uani 1 1 d . . . . .
H47 H -0.207654 0.806085 0.074113 0.044 Uiso 1 1 calc R . . . .
C48 C -0.1374(3) 0.8555(2) 0.12643(14) 0.0368(7) Uani 1 1 d . . . . .
C49 C -0.0372(3) 0.85049(19) 0.14813(13) 0.0327(6) Uani 1 1 d . . . . .
H49 H -0.034668 0.885415 0.173922 0.039 Uiso 1 1 calc R . . . .
C50 C -0.0477(3) 0.6940(2) 0.02922(14) 0.0403(7) Uani 1 1 d . U . . .
C54 C -0.2412(3) 0.9192(3) 0.14417(18) 0.0519(9) Uani 1 1 d . . . . .
C55 C -0.2705(3) 0.8883(3) 0.2107(2) 0.0712(13) Uani 1 1 d . . . . .
H55A H -0.289511 0.826779 0.222277 0.107 Uiso 1 1 calc GR . . . .
H55B H -0.335040 0.929416 0.222665 0.107 Uiso 1 1 calc GR . . . .
H55C H -0.205687 0.889127 0.229724 0.107 Uiso 1 1 calc GR . . . .
C56 C -0.2131(4) 1.0155(3) 0.1252(3) 0.0801(15) Uani 1 1 d . . . . .
H56A H -0.150784 1.018225 0.145283 0.120 Uiso 1 1 calc GR . . . .
H56B H -0.279340 1.056871 0.135130 0.120 Uiso 1 1 calc GR . . . .
H56C H -0.191203 1.033363 0.082843 0.120 Uiso 1 1 calc GR . . . .
C57 C -0.3430(3) 0.9180(3) 0.1151(2) 0.0647(11) Uani 1 1 d . . . . .
H57A H -0.323759 0.934657 0.072589 0.097 Uiso 1 1 calc GR . . . .
H57B H -0.406094 0.961461 0.125670 0.097 Uiso 1 1 calc GR . . . .
H57C H -0.364521 0.857172 0.128427 0.097 Uiso 1 1 calc GR . . . .
C58 C 0.3760(2) 1.13114(16) 0.11876(11) 0.0232(5) Uani 1 1 d . . . . .
C59 C 0.4448(2) 1.14960(16) 0.06644(11) 0.0255(5) Uani 1 1 d . . . . .
H59 H 0.485537 1.100999 0.052138 0.031 Uiso 1 1 calc R . . . .
C60 C 0.4556(2) 1.23861(17) 0.03417(11) 0.0278(6) Uani 1 1 d . . . . .
C61 C 0.3942(2) 1.30829(16) 0.05663(11) 0.0257(6) Uani 1 1 d . . . . .
H61 H 0.401026 1.369200 0.035311 0.031 Uiso 1 1 calc R . . . .
C62 C 0.3236(2) 1.29176(16) 0.10894(11) 0.0231(5) Uani 1 1 d . . . . .
C63 C 0.3142(2) 1.20183(16) 0.13960(11) 0.0243(5) Uani 1 1 d . . . . .
H63 H 0.265165 1.188756 0.175037 0.029 Uiso 1 1 calc R . . . .
C64 C 0.5337(3) 1.2566(2) -0.02338(13) 0.0390(7) Uani 1 1 d . U . . .
C68 C 0.2558(2) 1.36709(16) 0.13500(11) 0.0265(6) Uani 1 1 d . . . . .
C69 C 0.2785(3) 1.34755(18) 0.19849(12) 0.0335(6) Uani 1 1 d . . . . .
H69A H 0.258837 1.287885 0.220869 0.050 Uiso 1 1 calc GR . . . .
H69B H 0.232875 1.393921 0.215677 0.050 Uiso 1 1 calc GR . . . .
H69C H 0.358488 1.348341 0.199499 0.050 Uiso 1 1 calc GR . . . .
C70 C 0.2877(3) 1.45999(17) 0.10069(13) 0.0333(6) Uani 1 1 d . . . . .
H70A H 0.367585 1.460162 0.102172 0.050 Uiso 1 1 calc GR . . . .
H70B H 0.242065 1.506321 0.117937 0.050 Uiso 1 1 calc GR . . . .
H70C H 0.273814 1.473065 0.059942 0.050 Uiso 1 1 calc GR . . . .
C71 C 0.1296(3) 1.36913(19) 0.13399(14) 0.0354(7) Uani 1 1 d . . . . .
H71A H 0.113339 1.385325 0.093428 0.053 Uiso 1 1 calc GR . . . .
H71B H 0.086239 1.414095 0.153098 0.053 Uiso 1 1 calc GR . . . .
H71C H 0.108594 1.309288 0.154811 0.053 Uiso 1 1 calc GR . . . .
C72 C 0.8675(3) 0.8687(2) 0.42053(13) 0.0354(7) Uani 1 1 d . . . . .
C73 C 0.9301(3) 0.7920(3) 0.45382(14) 0.0479(8) Uani 1 1 d . . . . .
C74 C 1.0342(3) 0.7581(3) 0.42848(17) 0.0602(11) Uani 1 1 d . . . . .
H74 H 1.077567 0.706405 0.451040 0.072 Uiso 1 1 calc R . . . .
C75 C 1.0760(3) 0.7974(3) 0.37165(18) 0.0604(11) Uani 1 1 d . . . . .
C76 C 1.0112(3) 0.8726(3) 0.33927(17) 0.0576(10) Uani 1 1 d . . . . .
H76 H 1.038512 0.899380 0.299807 0.069 Uiso 1 1 calc R . . . .
C77 C 0.9079(3) 0.9102(2) 0.36259(14) 0.0427(8) Uani 1 1 d . . . . .
C78 C 0.8881(4) 0.7471(3) 0.51591(17) 0.0742(14) Uani 1 1 d . . . . .
H78A H 0.890361 0.786430 0.540511 0.111 Uiso 1 1 calc GR . . . .
H78B H 0.936073 0.689237 0.529762 0.111 Uiso 1 1 calc GR . . . .
H78C H 0.810518 0.736500 0.518008 0.111 Uiso 1 1 calc GR . . . .
C79 C 1.1909(4) 0.7604(4) 0.3456(2) 0.0931(18) Uani 1 1 d . . . . .
H79A H 1.189590 0.767603 0.304005 0.140 Uiso 1 1 calc GR . . . .
H79B H 1.209226 0.696081 0.365841 0.140 Uiso 1 1 calc GR . . . .
H79C H 1.247859 0.793696 0.350281 0.140 Uiso 1 1 calc GR . . . .
C80 C 0.8414(4) 0.9932(3) 0.32608(16) 0.0582(10) Uani 1 1 d . . . . .
H80A H 0.767862 0.979231 0.322922 0.087 Uiso 1 1 calc GR . . . .
H80B H 0.882551 1.011781 0.286984 0.087 Uiso 1 1 calc GR . . . .
H80C H 0.830658 1.042447 0.344640 0.087 Uiso 1 1 calc GR . . . .
C51 C -0.0030(6) 0.7522(4) -0.0321(2) 0.0571(17) Uani 0.671(7) 1 d . U . A 1
H51A H -0.049571 0.811789 -0.041046 0.086 Uiso 0.671(7) 1 calc GR . . A 1
H51B H -0.006560 0.721811 -0.061686 0.086 Uiso 0.671(7) 1 calc GR . . A 1
H51C H 0.075139 0.759600 -0.031989 0.086 Uiso 0.671(7) 1 calc GR . . A 1
C52 C -0.1703(5) 0.6857(4) 0.0246(2) 0.0534(16) Uani 0.671(7) 1 d . U . A 1
H52A H -0.208960 0.662769 0.063876 0.080 Uiso 0.671(7) 1 calc GR . . A 1
H52B H -0.169943 0.643780 0.001476 0.080 Uiso 0.671(7) 1 calc GR . . A 1
H52C H -0.209604 0.745331 0.005670 0.080 Uiso 0.671(7) 1 calc GR . . A 1
C53 C 0.0219(8) 0.6046(5) 0.0438(4) 0.082(3) Uani 0.671(7) 1 d . U . A 1
H53A H 0.100251 0.612096 0.043309 0.123 Uiso 0.671(7) 1 calc GR . . A 1
H53B H 0.017748 0.572773 0.015038 0.123 Uiso 0.671(7) 1 calc GR . . A 1
H53C H -0.005904 0.569291 0.082820 0.123 Uiso 0.671(7) 1 calc GR . . A 1
C65 C 0.6591(4) 1.2090(4) -0.0075(2) 0.0461(13) Uani 0.673(6) 1 d . U . B 1
H65A H 0.682825 1.237277 0.018839 0.069 Uiso 0.673(6) 1 calc GR . . B 1
H65B H 0.711765 1.216675 -0.043448 0.069 Uiso 0.673(6) 1 calc GR . . B 1
H65C H 0.658403 1.144348 0.011632 0.069 Uiso 0.673(6) 1 calc GR . . B 1
C66 C 0.5422(7) 1.3541(4) -0.0521(3) 0.0582(19) Uani 0.673(6) 1 d . U . B 1
H66A H 0.468033 1.386515 -0.062156 0.087 Uiso 0.673(6) 1 calc GR . . B 1
H66B H 0.595602 1.359782 -0.087697 0.087 Uiso 0.673(6) 1 calc GR . . B 1
H66C H 0.568541 1.380027 -0.025285 0.087 Uiso 0.673(6) 1 calc GR . . B 1
C67 C 0.5040(5) 1.2109(3) -0.06373(19) 0.0390(13) Uani 0.673(6) 1 d . U . B 1
H67A H 0.508438 1.145779 -0.044785 0.059 Uiso 0.673(6) 1 calc GR . . B 1
H67B H 0.556704 1.221238 -0.099639 0.059 Uiso 0.673(6) 1 calc GR . . B 1
H67C H 0.427201 1.235695 -0.073313 0.059 Uiso 0.673(6) 1 calc GR . . B 1
C51A C -0.0985(11) 0.7499(7) -0.0217(5) 0.047(3) Uani 0.329(7) 1 d . U . A 2
H51D H -0.173689 0.778598 -0.009769 0.070 Uiso 0.329(7) 1 calc GR . . A 2
H51E H -0.104529 0.712422 -0.046865 0.070 Uiso 0.329(7) 1 calc GR . . A 2
H51F H -0.051728 0.796708 -0.043291 0.070 Uiso 0.329(7) 1 calc GR . . A 2
C52A C -0.1151(14) 0.6128(8) 0.0615(6) 0.071(4) Uani 0.329(7) 1 d . U . A 2
H52D H -0.075802 0.572604 0.094119 0.106 Uiso 0.329(7) 1 calc GR . . A 2
H52E H -0.120445 0.578992 0.034089 0.106 Uiso 0.329(7) 1 calc GR . . A 2
H52F H -0.190890 0.636319 0.076550 0.106 Uiso 0.329(7) 1 calc GR . . A 2
C53A C 0.0751(12) 0.6456(12) 0.0094(7) 0.065(4) Uani 0.329(7) 1 d . U . A 2
H53D H 0.124988 0.691428 -0.008662 0.097 Uiso 0.329(7) 1 calc GR . . A 2
H53E H 0.068818 0.613473 -0.018866 0.097 Uiso 0.329(7) 1 calc GR . . A 2
H53F H 0.106320 0.602399 0.043661 0.097 Uiso 0.329(7) 1 calc GR . . A 2
C65A C 0.5814(11) 1.1775(7) -0.0445(5) 0.053(3) Uani 0.327(6) 1 d . U . B 2
H65D H 0.637683 1.139254 -0.019550 0.080 Uiso 0.327(6) 1 calc GR . . B 2
H65E H 0.617105 1.197422 -0.084750 0.080 Uiso 0.327(6) 1 calc GR . . B 2
H65F H 0.521290 1.142962 -0.043358 0.080 Uiso 0.327(6) 1 calc GR . . B 2
C66A C 0.6045(13) 1.3232(10) -0.0284(6) 0.059(3) Uani 0.327(6) 1 d . U . B 2
H66D H 0.557496 1.380291 -0.025844 0.088 Uiso 0.327(6) 1 calc GR . . B 2
H66E H 0.652005 1.332669 -0.066016 0.088 Uiso 0.327(6) 1 calc GR . . B 2
H66F H 0.652273 1.301872 0.003396 0.088 Uiso 0.327(6) 1 calc GR . . B 2
C67A C 0.4404(10) 1.3126(8) -0.0749(4) 0.050(3) Uani 0.327(6) 1 d . U . B 2
H67D H 0.383400 1.274427 -0.072335 0.075 Uiso 0.327(6) 1 calc GR . . B 2
H67E H 0.481910 1.325110 -0.114137 0.075 Uiso 0.327(6) 1 calc GR . . B 2
H67F H 0.403432 1.369769 -0.067001 0.075 Uiso 0.327(6) 1 calc GR . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.919(2) . ?
Ni1 N2 1.903(2) . ?
Ni1 N3 1.911(2) . ?
Ni1 N4 1.903(2) . ?
Ni2 N6 1.922(2) . ?
Ni2 N6 1.922(2) 2_676 ?
Ni2 N7 1.915(2) . ?
Ni2 N7 1.915(2) 2_676 ?
N1 C1 1.374(3) . ?
N1 C4 1.388(3) . ?
N2 C6 1.376(3) . ?
N2 C9 1.386(3) . ?
N3 C11 1.364(3) . ?
N3 C14 1.379(3) . ?
N4 C16 1.385(3) . ?
N4 C19 1.375(3) . ?
N5 C25 1.314(4) . ?
N5 C26 1.318(4) . ?
N6 C26 1.377(3) . ?
N6 C29 1.378(4) . ?
N7 C22 1.385(4) . ?
N7 C25 1.373(3) . ?
C1 C2 1.436(4) . ?
C1 C20 1.392(3) . ?
C2 C3 1.353(4) . ?
C3 C4 1.437(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.395(4) . ?
C5 C30 1.499(3) . ?
C6 C7 1.432(4) . ?
C7 C8 1.348(4) . ?
C8 C9 1.440(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.396(4) . ?
C10 C44 1.487(4) . ?
C11 C12 1.442(4) . ?
C12 C13 1.344(4) . ?
C13 C14 1.435(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.386(4) . ?
C15 C58 1.498(3) . ?
C16 C17 1.433(4) . ?
C17 C18 1.345(4) . ?
C18 C19 1.439(3) . ?
C19 C20 1.395(3) . ?
C20 C24 1.479(3) . ?
C21 C22 1.376(4) . ?
C21 C29 1.388(4) 2_676 ?
C21 C72 1.507(4) . ?
C22 C23 1.440(3) . ?
C23 C24 1.343(4) . ?
C24 C25 1.454(4) . ?
C26 C27 1.431(4) . ?
C27 C28 1.338(4) . ?
C28 C29 1.426(4) . ?
C30 C31 1.386(4) . ?
C30 C35 1.394(4) . ?
C31 C32 1.406(4) . ?
C32 C33 1.383(4) . ?
C32 C36 1.542(4) . ?
C33 C34 1.391(5) . ?
C34 C35 1.398(4) . ?
C34 C40 1.542(4) . ?
C36 C37 1.534(6) . ?
C36 C38 1.506(5) . ?
C36 C39 1.515(5) . ?
C40 C41 1.512(5) . ?
C40 C42 1.542(6) . ?
C40 C43 1.537(6) . ?
C44 C45 1.392(4) . ?
C44 C49 1.402(4) . ?
C45 C46 1.387(4) . ?
C46 C47 1.403(4) . ?
C46 C50 1.538(4) . ?
C47 C48 1.389(4) . ?
C48 C49 1.386(4) . ?
C48 C54 1.542(4) . ?
C50 C51 1.558(7) . ?
C50 C52 1.547(6) . ?
C50 C53 1.471(6) . ?
C50 C51A 1.439(10) . ?
C50 C52A 1.575(13) . ?
C50 C53A 1.611(14) . ?
C54 C55 1.534(6) . ?
C54 C56 1.525(6) . ?
C54 C57 1.528(5) . ?
C58 C59 1.379(4) . ?
C58 C63 1.392(3) . ?
C59 C60 1.397(4) . ?
C60 C61 1.399(4) . ?
C60 C64 1.530(4) . ?
C61 C62 1.389(4) . ?
C62 C63 1.397(3) . ?
C62 C68 1.541(3) . ?
C64 C65 1.622(6) . ?
C64 C66 1.490(6) . ?
C64 C67 1.490(5) . ?
C64 C65A 1.462(10) . ?
C64 C66A 1.437(13) . ?
C64 C67A 1.747(11) . ?
C68 C69 1.533(4) . ?
C68 C70 1.528(4) . ?
C68 C71 1.534(4) . ?
C72 C73 1.398(5) . ?
C72 C77 1.403(4) . ?
C73 C74 1.396(5) . ?
C73 C78 1.501(5) . ?
C74 C75 1.379(6) . ?
C75 C76 1.388(6) . ?
C75 C79 1.520(5) . ?
C76 C77 1.390(5) . ?
C77 C80 1.510(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 90.45(9) . . ?
N2 Ni1 N3 89.50(9) . . ?
N2 Ni1 N4 176.22(10) . . ?
N3 Ni1 N1 177.00(9) . . ?
N4 Ni1 N1 90.52(9) . . ?
N4 Ni1 N3 89.73(9) . . ?
N6 Ni2 N6 180.00(14) 2_676 . ?
N7 Ni2 N6 89.71(9) . . ?
N7 Ni2 N6 90.29(9) . 2_676 ?
N7 Ni2 N6 90.29(9) 2_676 . ?
N7 Ni2 N6 89.71(9) 2_676 2_676 ?
N7 Ni2 N7 180.0 2_676 . ?
C1 N1 Ni1 127.78(16) . . ?
C1 N1 C4 105.3(2) . . ?
C4 N1 Ni1 126.83(17) . . ?
C6 N2 Ni1 127.12(18) . . ?
C6 N2 C9 105.5(2) . . ?
C9 N2 Ni1 126.90(16) . . ?
C11 N3 Ni1 127.74(17) . . ?
C11 N3 C14 105.7(2) . . ?
C14 N3 Ni1 126.31(18) . . ?
C16 N4 Ni1 127.82(17) . . ?
C19 N4 Ni1 126.69(16) . . ?
C19 N4 C16 105.5(2) . . ?
C25 N5 C26 120.9(2) . . ?
C26 N6 Ni2 126.30(19) . . ?
C26 N6 C29 105.1(2) . . ?
C29 N6 Ni2 128.45(18) . . ?
C22 N7 Ni2 128.70(18) . . ?
C25 N7 Ni2 126.08(19) . . ?
C25 N7 C22 105.0(2) . . ?
N1 C1 C2 110.5(2) . . ?
N1 C1 C20 124.0(2) . . ?
C20 C1 C2 125.4(2) . . ?
C3 C2 C1 107.0(2) . . ?
C2 C3 C4 107.1(2) . . ?
N1 C4 C3 109.9(2) . . ?
C5 C4 N1 124.3(2) . . ?
C5 C4 C3 125.0(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 C30 121.6(2) . . ?
C6 C5 C30 117.2(2) . . ?
N2 C6 C5 125.7(2) . . ?
N2 C6 C7 110.2(2) . . ?
C5 C6 C7 123.7(2) . . ?
C8 C7 C6 107.5(2) . . ?
C7 C8 C9 106.9(2) . . ?
N2 C9 C8 109.7(2) . . ?
N2 C9 C10 124.0(2) . . ?
C10 C9 C8 125.7(2) . . ?
C9 C10 C11 120.6(3) . . ?
C9 C10 C44 121.4(2) . . ?
C11 C10 C44 117.8(2) . . ?
N3 C11 C10 125.1(2) . . ?
N3 C11 C12 110.4(2) . . ?
C10 C11 C12 124.2(2) . . ?
C13 C12 C11 106.6(2) . . ?
C12 C13 C14 107.4(2) . . ?
N3 C14 C13 109.7(2) . . ?
N3 C14 C15 124.6(2) . . ?
C15 C14 C13 124.7(2) . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 C58 119.1(2) . . ?
C16 C15 C58 118.9(2) . . ?
N4 C16 C15 124.2(2) . . ?
N4 C16 C17 110.0(2) . . ?
C15 C16 C17 125.8(2) . . ?
C18 C17 C16 107.3(2) . . ?
C17 C18 C19 107.2(2) . . ?
N4 C19 C18 110.0(2) . . ?
N4 C19 C20 125.0(2) . . ?
C20 C19 C18 123.9(2) . . ?
C1 C20 C19 121.8(2) . . ?
C1 C20 C24 122.1(2) . . ?
C19 C20 C24 115.4(2) . . ?
C22 C21 C29 122.3(3) . 2_676 ?
C22 C21 C72 118.6(2) . . ?
C29 C21 C72 119.0(3) 2_676 . ?
N7 C22 C23 110.2(2) . . ?
C21 C22 N7 125.0(2) . . ?
C21 C22 C23 124.3(3) . . ?
C24 C23 C22 107.6(2) . . ?
C23 C24 C20 130.7(2) . . ?
C23 C24 C25 106.2(2) . . ?
C25 C24 C20 121.9(2) . . ?
N5 C25 N7 128.4(2) . . ?
N5 C25 C24 120.8(2) . . ?
N7 C25 C24 110.7(2) . . ?
N5 C26 N6 127.7(3) . . ?
N5 C26 C27 122.0(3) . . ?
N6 C26 C27 110.2(2) . . ?
C28 C27 C26 107.0(3) . . ?
C27 C28 C29 107.5(3) . . ?
N6 C29 C21 124.9(3) . 2_676 ?
N6 C29 C28 110.1(3) . . ?
C21 C29 C28 125.0(3) 2_676 . ?
C31 C30 C5 119.0(2) . . ?
C31 C30 C35 120.2(2) . . ?
C35 C30 C5 120.7(2) . . ?
C30 C31 C32 121.1(3) . . ?
C31 C32 C36 120.3(3) . . ?
C33 C32 C31 117.2(3) . . ?
C33 C32 C36 122.5(3) . . ?
C32 C33 C34 123.2(3) . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 C40 120.2(3) . . ?
C35 C34 C40 121.5(3) . . ?
C30 C35 C34 120.0(3) . . ?
C37 C36 C32 108.1(3) . . ?
C38 C36 C32 111.1(3) . . ?
C38 C36 C37 106.9(4) . . ?
C38 C36 C39 108.2(4) . . ?
C39 C36 C32 112.8(3) . . ?
C39 C36 C37 109.5(4) . . ?
C34 C40 C42 108.8(3) . . ?
C41 C40 C34 112.6(3) . . ?
C41 C40 C42 108.5(4) . . ?
C41 C40 C43 108.4(4) . . ?
C43 C40 C34 109.1(3) . . ?
C43 C40 C42 109.4(4) . . ?
C45 C44 C10 123.2(2) . . ?
C45 C44 C49 118.8(3) . . ?
C49 C44 C10 117.9(2) . . ?
C46 C45 C44 121.2(3) . . ?
C45 C46 C47 118.4(3) . . ?
C45 C46 C50 121.4(3) . . ?
C47 C46 C50 120.1(3) . . ?
C48 C47 C46 121.8(3) . . ?
C47 C48 C54 122.9(3) . . ?
C49 C48 C47 118.3(3) . . ?
C49 C48 C54 118.8(3) . . ?
C48 C49 C44 121.5(3) . . ?
C46 C50 C51 106.5(3) . . ?
C46 C50 C52 111.4(3) . . ?
C46 C50 C52A 108.3(5) . . ?
C46 C50 C53A 112.0(5) . . ?
C52 C50 C51 105.6(4) . . ?
C53 C50 C46 111.5(3) . . ?
C53 C50 C51 110.3(6) . . ?
C53 C50 C52 111.2(5) . . ?
C51A C50 C46 112.4(5) . . ?
C51A C50 C52A 110.5(8) . . ?
C51A C50 C53A 109.4(8) . . ?
C52A C50 C53A 103.9(9) . . ?
C55 C54 C48 108.7(3) . . ?
C56 C54 C48 108.8(3) . . ?
C56 C54 C55 110.3(4) . . ?
C56 C54 C57 108.4(4) . . ?
C57 C54 C48 111.7(3) . . ?
C57 C54 C55 108.9(3) . . ?
C59 C58 C15 120.0(2) . . ?
C59 C58 C63 120.0(2) . . ?
C63 C58 C15 120.0(2) . . ?
C58 C59 C60 121.1(2) . . ?
C59 C60 C61 117.8(2) . . ?
C59 C60 C64 119.7(2) . . ?
C61 C60 C64 122.6(2) . . ?
C62 C61 C60 122.4(2) . . ?
C61 C62 C63 118.0(2) . . ?
C61 C62 C68 123.6(2) . . ?
C63 C62 C68 118.4(2) . . ?
C58 C63 C62 120.7(2) . . ?
C60 C64 C65 106.5(3) . . ?
C60 C64 C67A 102.7(4) . . ?
C66 C64 C60 114.4(3) . . ?
C66 C64 C65 106.0(4) . . ?
C66 C64 C67 112.2(4) . . ?
C67 C64 C60 110.7(3) . . ?
C67 C64 C65 106.4(3) . . ?
C65A C64 C60 115.9(5) . . ?
C65A C64 C67A 100.2(7) . . ?
C66A C64 C60 112.7(5) . . ?
C66A C64 C65A 118.8(8) . . ?
C66A C64 C67A 103.1(8) . . ?
C69 C68 C62 109.4(2) . . ?
C69 C68 C71 108.8(2) . . ?
C70 C68 C62 111.6(2) . . ?
C70 C68 C69 108.8(2) . . ?
C70 C68 C71 108.7(2) . . ?
C71 C68 C62 109.5(2) . . ?
C73 C72 C21 120.3(3) . . ?
C73 C72 C77 120.7(3) . . ?
C77 C72 C21 119.0(3) . . ?
C72 C73 C78 121.3(3) . . ?
C74 C73 C72 118.6(3) . . ?
C74 C73 C78 120.1(3) . . ?
C75 C74 C73 121.9(4) . . ?
C74 C75 C76 118.2(3) . . ?
C74 C75 C79 120.8(4) . . ?
C76 C75 C79 121.0(4) . . ?
C75 C76 C77 122.3(3) . . ?
C72 C77 C80 121.4(3) . . ?
C76 C77 C72 118.2(3) . . ?
C76 C77 C80 120.4(3) . . ?

_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 0.000 0.000 0.000 44 -3 ' '
2 -0.066 0.500 0.500 1367 312 ' '
3 0.350 0.881 0.725 8 -1 ' '
4 0.500 0.000 0.000 16 -1 ' '
5 0.650 0.119 0.275 7 -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 2.329
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2310184'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C160 H170 N14 Ni3, C H4 O, 5.5(C8 H10)'
_chemical_formula_sum            'C205 H229 N14 Ni3 O'
_chemical_formula_weight         3081.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N12 Ni3'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.0120(7)
_cell_length_b                   17.7275(3)
_cell_length_c                   30.1749(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                90
_cell_volume                     17651.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24670
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      71.7860
_cell_measurement_theta_min      3.8950
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82025
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             6596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            117754
_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         3.660
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_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     19.00 102.00   1.00    3.50    --   34.73  57.00  30.00   83
  2  ω     36.00  63.00   1.00   15.00    --  105.88 -30.00 -30.00   27
  3  ω     43.00 121.00   1.00   15.00    --  105.88 -61.00   0.00   78
  4  ω     88.00 127.00   1.00   15.00    --  105.88 -30.00 -30.00   39
  5  ω     95.00 174.00   1.00   15.00    --  105.88  45.00  60.00   79
  6  ω    104.00 138.00   1.00   15.00    --  105.88 111.00   0.00   34
  7  ω     68.00 175.00   1.00   15.00    --  105.88  15.00   0.00  107
  8  ω     81.00 109.00   1.00   15.00    --  105.88 -94.00 150.00   28
  9  ω     75.00 116.00   1.00   15.00    --  105.88-111.00  60.00   41
 10  ω     61.00  98.00   1.00   15.00    --  105.88 -94.00 120.00   37
 11  ω     54.00  80.00   1.00   15.00    --  105.88 -94.00 150.00   26
 12  ω     42.00  78.00   1.00   15.00    --  105.88 -61.00 150.00   36
 13  ω     44.00 114.00   1.00   15.00    --  105.88 -45.00 150.00   70
 14  ω     42.00  84.00   1.00   15.00    --  105.88 -94.00   0.00   42
 15  ω     37.00 108.00   1.00   15.00    --  105.88 -94.00 -60.00   71
 16  ω     62.00 107.00   1.00   15.00    --  105.88 -94.00-120.00   45
 17  ω     46.00  87.00   1.00    3.50    --   34.73-125.00 -30.00   41
 18  ω     36.00 122.00   1.00   15.00    --  105.88 -30.00-120.00   86
 19  ω     30.00 103.00   1.00    3.50    --   34.73  38.00-180.00   73
 20  ω     29.00 102.00   1.00    3.50    --   34.73  57.00-120.00   73
 21  ω     36.00 118.00   1.00   15.00    --  105.88 -30.00  60.00   82
 22  ω     26.00  81.00   1.00    3.50    --   34.73-125.00 120.00   55
 23  ω    -33.00   9.00   1.00    3.50    --   34.73 -57.00  90.00   42
 24  ω    -27.00   8.00   1.00    3.50    --  -34.73  57.00 -90.00   35
 25  ω    -39.00   3.00   1.00    3.50    --  -34.73  38.00-120.00   42
 26  ω      5.00  54.00   1.00    3.50    --   34.73 -38.00-120.00   49
 27  ω     28.00  70.00   1.00    3.50    --   34.73 -99.00-180.00   42
 28  ω   -105.00 -17.00   1.00    3.50    --  -34.73 -19.00  60.00   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      0.0386555000
_diffrn_orient_matrix_UB_12      -0.0239989000
_diffrn_orient_matrix_UB_13      0.0261752000
_diffrn_orient_matrix_UB_21      -0.0204945000
_diffrn_orient_matrix_UB_22      0.0191999000
_diffrn_orient_matrix_UB_23      0.0438125000
_diffrn_orient_matrix_UB_31      -0.0162316000
_diffrn_orient_matrix_UB_32      -0.0812662000
_diffrn_orient_matrix_UB_33      0.0026468000
_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                23622
_reflns_number_total             31164
_reflns_odcompleteness_completeness 99.93
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2124
_refine_ls_number_reflns         31164
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.055
_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)+(0.0637P)²+18.3390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1625
_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, All O(H) groups
2. Restrained distances
 C945-C143
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C129, C130, C131, C132, C930, C931, C932, C161, C162, C163, C164, C165, C166,
 C167, C168, C177, C178, C179, C180, C181, C182, C183, C184, C193, C194, C195,
 C196, C197, C198, C199, C200
 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(C129) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C932) \\sim Ueq, Uanis(C930) \\sim Ueq,
Uanis(C931) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C193) \\sim Ueq, Uanis(C194) \\sim Ueq, Uanis(C195) \\sim Ueq,
Uanis(C196) \\sim Ueq, Uanis(C199) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C184) \\sim Ueq,
Uanis(C177) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C164) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C167) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(C205) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C946) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C944) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C945) \\sim Ueq, Uanis(C146) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.005
5. Others
 Sof(C930)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C931)=Sof(H93D)=Sof(H93E)=
 Sof(H93F)=Sof(C932)=Sof(H93G)=Sof(H93H)=Sof(H93I)=1-FVAR(1)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C132)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(1)
 Sof(C944)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C945)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C946)=Sof(H94G)=Sof(H94H)=Sof(H94I)=1-FVAR(2)
 Sof(C144)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C145)=Sof(H14M)=Sof(H14N)=
 Sof(H14O)=Sof(C146)=Sof(H14P)=Sof(H14Q)=Sof(H14R)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 C22(H22), C24(H24), C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52),
  C54(H54), C65(H65), C69(H69), C73(H73), C74(H74), C78(H78), C79(H79),
 C83(H83), C85(H85), C92(H92), C94(H94), C101(H101), C102(H102), C106(H106),
 C107(H107), C111(H111), C112(H112), C116(H116), C117(H117), C120(H120),
 C122(H122), C124(H124), C134(H134), C136(H136), C138(H138), C148(H148),
 C150(H150), C152(H152), C163(H163), C164(H164), C166(H166), C167(H167),
 C171(H171), C172(H172), C174(H174), C175(H175), C179(H179), C180(H180),
 C182(H182), C183(H183), C187(H187), C188(H188), C190(H190), C191(H191),
 C195(H195), C196(H196), C198(H198), C199(H199), C203(H203), C204(H204)
6.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C),
 C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C126(H12A,H12B,H12C), C127(H12D,H12E,
 H12F), C128(H12G,H12H,H12I), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F),
 C142(H14G,H14H,H14I), C154(H15A,H15B,H15C), C155(H15D,H15E,H15F), C156(H15G,
 H15H,H15I), C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,H16B,H16C),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C144(H14J,
 H14K,H14L), C145(H14M,H14N,H14O), C146(H14P,H14Q,H14R), C930(H93A,H93B,H93C),
 C931(H93D,H93E,H93F), C932(H93G,H93H,H93I), C944(H94A,H94B,H94C), C945(H94D,
 H94E,H94F), C946(H94G,H94H,H94I), C205(H20G,H20H,H20I), C161(H16D,H16E,H16F),
 C168(H16G,H16H,H16I), C169(H16J,H16K,H16L), C176(H17A,H17B,H17C), C177(H17D,
 H17E,H17F), C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C192(H19A,H19B,H19C),
 C193(H19D,H19E,H19F), C200(H20A,H20B,H20C), C201(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.25125(2) 0.35603(2) 0.48812(2) 0.01200(10) Uani 1 1 d . . . . .
Ni2 Ni 0.49436(2) 0.41734(2) 0.62080(2) 0.01181(10) Uani 1 1 d . . . . .
Ni3 Ni 0.71595(2) 0.16677(3) 0.66794(2) 0.01248(10) Uani 1 1 d . . . . .
N1 N 0.19850(7) 0.33964(13) 0.51418(7) 0.0153(5) Uani 1 1 d . . . . .
N2 N 0.22569(7) 0.35550(13) 0.42904(7) 0.0145(5) Uani 1 1 d . . . . .
N3 N 0.30432(7) 0.36845(12) 0.46189(7) 0.0140(5) Uani 1 1 d . . . . .
N4 N 0.27671(7) 0.36022(12) 0.54730(7) 0.0126(4) Uani 1 1 d . . . . .
N5 N 0.40091(7) 0.47138(12) 0.58429(7) 0.0150(5) Uani 1 1 d . . . . .
N6 N 0.45141(7) 0.37202(13) 0.58626(7) 0.0133(4) Uani 1 1 d . . . . .
N7 N 0.52668(7) 0.32779(13) 0.61616(7) 0.0144(5) Uani 1 1 d . . . . .
N8 N 0.58948(7) 0.36637(13) 0.65315(8) 0.0156(5) Uani 1 1 d . . . . .
N9 N 0.53801(7) 0.46408(13) 0.65359(7) 0.0144(5) Uani 1 1 d . . . . .
N10 N 0.46141(7) 0.50502(13) 0.62766(7) 0.0143(5) Uani 1 1 d . . . . .
N11 N 0.66798(7) 0.18929(12) 0.69940(7) 0.0135(4) Uani 1 1 d . . . . .
N12 N 0.68383(7) 0.15458(13) 0.61443(7) 0.0149(5) Uani 1 1 d . . . . .
N13 N 0.76407(7) 0.13902(13) 0.63726(7) 0.0155(5) Uani 1 1 d . . . . .
N14 N 0.74799(7) 0.18552(13) 0.72089(7) 0.0135(4) Uani 1 1 d . . . . .
C1 C 0.18958(9) 0.33626(16) 0.55848(9) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.14717(9) 0.32347(19) 0.56397(10) 0.0241(6) Uani 1 1 d . . . . .
H2 H 0.133749 0.320068 0.591304 0.029 Uiso 1 1 calc R . . . .
C3 C 0.12992(9) 0.31716(19) 0.52319(10) 0.0251(7) Uani 1 1 d . . . . .
H3 H 0.102160 0.307316 0.516237 0.030 Uiso 1 1 calc R . . . .
C4 C 0.16159(9) 0.32818(17) 0.49216(10) 0.0190(6) Uani 1 1 d . . . . .
C5 C 0.15471(9) 0.32966(16) 0.44681(9) 0.0180(6) Uani 1 1 d . . . . .
C6 C 0.18522(9) 0.34446(16) 0.41776(9) 0.0168(6) Uani 1 1 d . . . . .
C7 C 0.17811(9) 0.35312(18) 0.37101(9) 0.0231(6) Uani 1 1 d . . . . .
H7 H 0.152799 0.348403 0.355427 0.028 Uiso 1 1 calc R . . . .
C8 C 0.21397(9) 0.36919(18) 0.35331(9) 0.0216(6) Uani 1 1 d . . . . .
H8 H 0.218795 0.377969 0.322858 0.026 Uiso 1 1 calc R . . . .
C9 C 0.24361(9) 0.37057(16) 0.38911(9) 0.0164(6) Uani 1 1 d . . . . .
C10 C 0.28441(9) 0.38230(15) 0.38284(9) 0.0155(5) Uani 1 1 d . . . . .
C11 C 0.31283(9) 0.37919(15) 0.41746(9) 0.0149(5) Uani 1 1 d . . . . .
C12 C 0.35554(9) 0.38567(16) 0.41185(9) 0.0182(6) Uani 1 1 d . . . . .
H12 H 0.368692 0.394110 0.384712 0.022 Uiso 1 1 calc R . . . .
C13 C 0.37372(9) 0.37758(16) 0.45224(9) 0.0180(6) Uani 1 1 d . . . . .
H13 H 0.402027 0.378148 0.458922 0.022 Uiso 1 1 calc R . . . .
C14 C 0.34181(8) 0.36793(15) 0.48315(9) 0.0137(5) Uani 1 1 d . . . . .
C15 C 0.34877(8) 0.36337(14) 0.52867(9) 0.0134(5) Uani 1 1 d . . . . .
C16 C 0.31751(8) 0.36200(15) 0.55835(9) 0.0141(5) Uani 1 1 d . . . . .
C17 C 0.32425(9) 0.35981(16) 0.60555(9) 0.0176(6) Uani 1 1 d . . . . .
H17 H 0.349731 0.360550 0.621042 0.021 Uiso 1 1 calc R . . . .
C18 C 0.28767(9) 0.35653(16) 0.62354(9) 0.0192(6) Uani 1 1 d . . . . .
H18 H 0.282350 0.355112 0.654293 0.023 Uiso 1 1 calc R . . . .
C19 C 0.25794(9) 0.35556(15) 0.58772(9) 0.0147(5) Uani 1 1 d . . . . .
C20 C 0.21733(9) 0.34502(15) 0.59398(9) 0.0162(6) Uani 1 1 d . . . . .
C21 C 0.11265(9) 0.31851(17) 0.42795(9) 0.0194(6) Uani 1 1 d . . . . .
C22 C 0.08396(9) 0.37467(18) 0.43298(10) 0.0229(6) Uani 1 1 d . . . . .
H22 H 0.091069 0.419125 0.448981 0.028 Uiso 1 1 calc R . . . .
C23 C 0.04462(10) 0.36689(19) 0.41481(10) 0.0253(7) Uani 1 1 d . . . . .
C24 C 0.03577(9) 0.30116(19) 0.39115(10) 0.0260(7) Uani 1 1 d . . . . .
H24 H 0.009190 0.294927 0.378747 0.031 Uiso 1 1 calc R . . . .
C25 C 0.06402(10) 0.24417(18) 0.38482(10) 0.0244(6) Uani 1 1 d . . . . .
C26 C 0.10274(9) 0.25414(18) 0.40393(10) 0.0229(6) Uani 1 1 d . . . . .
H26 H 0.122638 0.216076 0.400390 0.027 Uiso 1 1 calc R . . . .
C27 C 0.01232(10) 0.4278(2) 0.41970(13) 0.0345(8) Uani 1 1 d . . . . .
C28 C 0.02851(12) 0.4978(2) 0.44367(16) 0.0480(10) Uani 1 1 d . . . . .
H28A H 0.038135 0.483932 0.473621 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.006827 0.535274 0.445559 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.050984 0.519057 0.427250 0.072 Uiso 1 1 calc GR . . . .
C29 C -0.02258(11) 0.3953(3) 0.44583(15) 0.0457(10) Uani 1 1 d . . . . .
H29A H -0.034383 0.352203 0.429765 0.068 Uiso 1 1 calc GR . . . .
H29B H -0.043361 0.434181 0.449391 0.068 Uiso 1 1 calc GR . . . .
H29C H -0.012390 0.378851 0.475087 0.068 Uiso 1 1 calc GR . . . .
C30 C -0.00419(13) 0.4519(3) 0.37332(15) 0.0490(10) Uani 1 1 d . . . . .
H30A H 0.018257 0.469551 0.355484 0.074 Uiso 1 1 calc GR . . . .
H30B H -0.023912 0.492736 0.376478 0.074 Uiso 1 1 calc GR . . . .
H30C H -0.017372 0.408743 0.358620 0.074 Uiso 1 1 calc GR . . . .
C31 C 0.05244(11) 0.1741(2) 0.35758(12) 0.0342(8) Uani 1 1 d . . . . .
C32 C 0.02130(14) 0.1282(2) 0.38260(17) 0.0543(12) Uani 1 1 d . . . . .
H32A H 0.032953 0.113103 0.411513 0.081 Uiso 1 1 calc GR . . . .
H32B H 0.013917 0.083077 0.365410 0.081 Uiso 1 1 calc GR . . . .
H32C H -0.002927 0.158942 0.386924 0.081 Uiso 1 1 calc GR . . . .
C33 C 0.03395(13) 0.1986(3) 0.31261(13) 0.0479(10) Uani 1 1 d . . . . .
H33A H 0.009004 0.227132 0.317254 0.072 Uiso 1 1 calc GR . . . .
H33B H 0.027719 0.153903 0.294566 0.072 Uiso 1 1 calc GR . . . .
H33C H 0.053326 0.230503 0.297269 0.072 Uiso 1 1 calc GR . . . .
C34 C 0.08889(12) 0.1242(2) 0.34813(15) 0.0460(10) Uani 1 1 d . . . . .
H34A H 0.109314 0.153963 0.332959 0.069 Uiso 1 1 calc GR . . . .
H34B H 0.080206 0.081909 0.329250 0.069 Uiso 1 1 calc GR . . . .
H34C H 0.100549 0.104869 0.376133 0.069 Uiso 1 1 calc GR . . . .
C35 C 0.29696(8) 0.39759(16) 0.33654(9) 0.0148(5) Uani 1 1 d . . . . .
C36 C 0.28786(8) 0.46733(16) 0.31739(9) 0.0168(6) Uani 1 1 d . . . . .
H36 H 0.276718 0.506234 0.334922 0.020 Uiso 1 1 calc R . . . .
C37 C 0.29496(9) 0.48056(16) 0.27271(9) 0.0181(6) Uani 1 1 d . . . . .
C38 C 0.31164(9) 0.42189(17) 0.24813(9) 0.0204(6) Uani 1 1 d . . . . .
H38 H 0.316619 0.430253 0.217674 0.024 Uiso 1 1 calc R . . . .
C39 C 0.32124(9) 0.35168(17) 0.26645(10) 0.0209(6) Uani 1 1 d . . . . .
C40 C 0.31404(9) 0.34098(16) 0.31159(9) 0.0180(6) Uani 1 1 d . . . . .
H40 H 0.320976 0.294258 0.325240 0.022 Uiso 1 1 calc R . . . .
C41 C 0.28307(10) 0.55754(18) 0.25264(10) 0.0242(6) Uani 1 1 d . . . . .
C42 C 0.30591(13) 0.62123(19) 0.27671(14) 0.0442(10) Uani 1 1 d . . . . .
H42A H 0.301875 0.617154 0.308669 0.066 Uiso 1 1 calc GR . . . .
H42B H 0.295607 0.669984 0.266008 0.066 Uiso 1 1 calc GR . . . .
H42C H 0.334882 0.617376 0.270895 0.066 Uiso 1 1 calc GR . . . .
C43 C 0.23762(11) 0.5701(2) 0.25722(15) 0.0431(10) Uani 1 1 d . . . . .
H43A H 0.222674 0.528484 0.242995 0.065 Uiso 1 1 calc GR . . . .
H43B H 0.229782 0.617782 0.242903 0.065 Uiso 1 1 calc GR . . . .
H43C H 0.231250 0.572230 0.288711 0.065 Uiso 1 1 calc GR . . . .
C44 C 0.29259(15) 0.5622(2) 0.20327(13) 0.0515(11) Uani 1 1 d . . . . .
H44A H 0.321732 0.555122 0.199597 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.284476 0.611786 0.191686 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.277624 0.522741 0.186998 0.077 Uiso 1 1 calc GR . . . .
C45 C 0.33649(11) 0.28487(19) 0.23936(10) 0.0283(7) Uani 1 1 d . . . . .
C46 C 0.30436(12) 0.2210(2) 0.24023(13) 0.0380(8) Uani 1 1 d . . . . .
H46A H 0.301141 0.204045 0.270825 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.313257 0.178635 0.222087 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.278381 0.240100 0.228310 0.057 Uiso 1 1 calc GR . . . .
C47 C 0.34311(17) 0.3053(3) 0.19140(13) 0.0575(13) Uani 1 1 d . . . . .
H47A H 0.317750 0.324471 0.177928 0.086 Uiso 1 1 calc GR . . . .
H47B H 0.351784 0.260484 0.175247 0.086 Uiso 1 1 calc GR . . . .
H47C H 0.364071 0.344343 0.189970 0.086 Uiso 1 1 calc GR . . . .
C48 C 0.37576(12) 0.2537(2) 0.26021(14) 0.0429(10) Uani 1 1 d . . . . .
H48A H 0.396891 0.292500 0.259502 0.064 Uiso 1 1 calc GR . . . .
H48B H 0.384368 0.209423 0.243500 0.064 Uiso 1 1 calc GR . . . .
H48C H 0.371226 0.239264 0.291015 0.064 Uiso 1 1 calc GR . . . .
C49 C 0.20278(8) 0.33680(16) 0.64016(9) 0.0167(6) Uani 1 1 d . . . . .
C50 C 0.20568(9) 0.39705(17) 0.66975(9) 0.0200(6) Uani 1 1 d . . . . .
H50 H 0.215220 0.444486 0.659778 0.024 Uiso 1 1 calc R . . . .
C51 C 0.19477(9) 0.38874(17) 0.71379(10) 0.0212(6) Uani 1 1 d . . . . .
C52 C 0.17902(10) 0.31951(17) 0.72671(9) 0.0221(6) Uani 1 1 d . . . . .
H52 H 0.170769 0.313593 0.756405 0.027 Uiso 1 1 calc R . . . .
C53 C 0.17489(9) 0.25842(17) 0.69763(10) 0.0204(6) Uani 1 1 d . . . . .
C54 C 0.18776(9) 0.26815(16) 0.65436(9) 0.0185(6) Uani 1 1 d . . . . .
H54 H 0.186209 0.226942 0.634252 0.022 Uiso 1 1 calc R . . . .
C55 C 0.20033(11) 0.45592(19) 0.74562(11) 0.0293(7) Uani 1 1 d . . . . .
C56 C 0.17306(14) 0.5205(2) 0.73006(14) 0.0472(10) Uani 1 1 d . . . . .
H56A H 0.179509 0.534266 0.699619 0.071 Uiso 1 1 calc GR . . . .
H56B H 0.177461 0.564163 0.749544 0.071 Uiso 1 1 calc GR . . . .
H56C H 0.144654 0.504692 0.731004 0.071 Uiso 1 1 calc GR . . . .
C57 C 0.24493(12) 0.4831(2) 0.74555(12) 0.0389(9) Uani 1 1 d . . . . .
H57A H 0.262914 0.441419 0.754414 0.058 Uiso 1 1 calc GR . . . .
H57B H 0.248583 0.524981 0.766477 0.058 Uiso 1 1 calc GR . . . .
H57C H 0.251495 0.500057 0.715698 0.058 Uiso 1 1 calc GR . . . .
C58 C 0.19096(14) 0.4358(2) 0.79333(12) 0.0451(10) Uani 1 1 d . . . . .
H58A H 0.162051 0.424199 0.795339 0.068 Uiso 1 1 calc GR . . . .
H58B H 0.197808 0.478597 0.812713 0.068 Uiso 1 1 calc GR . . . .
H58C H 0.206996 0.391744 0.802610 0.068 Uiso 1 1 calc GR . . . .
C59 C 0.15896(11) 0.18156(18) 0.71224(11) 0.0282(7) Uani 1 1 d . . . . .
C60 C 0.13843(15) 0.1855(2) 0.75656(13) 0.0515(12) Uani 1 1 d . . . . .
H60A H 0.157216 0.207112 0.778884 0.077 Uiso 1 1 calc GR . . . .
H60B H 0.130615 0.134603 0.765683 0.077 Uiso 1 1 calc GR . . . .
H60C H 0.114210 0.217291 0.753696 0.077 Uiso 1 1 calc GR . . . .
C61 C 0.12829(14) 0.1507(2) 0.67794(14) 0.0503(11) Uani 1 1 d . . . . .
H61A H 0.105106 0.185093 0.675254 0.075 Uiso 1 1 calc GR . . . .
H61B H 0.118962 0.100896 0.687383 0.075 Uiso 1 1 calc GR . . . .
H61C H 0.141111 0.146282 0.649186 0.075 Uiso 1 1 calc GR . . . .
C62 C 0.19463(14) 0.1269(2) 0.71645(18) 0.0570(12) Uani 1 1 d . . . . .
H62A H 0.207163 0.121505 0.687589 0.085 Uiso 1 1 calc GR . . . .
H62B H 0.184953 0.077623 0.726334 0.085 Uiso 1 1 calc GR . . . .
H62C H 0.214663 0.146561 0.738122 0.085 Uiso 1 1 calc GR . . . .
C63 C 0.41477(8) 0.40423(15) 0.57375(8) 0.0139(5) Uani 1 1 d . . . . .
C64 C 0.39062(8) 0.35268(15) 0.54636(9) 0.0133(5) Uani 1 1 d . . . . .
C65 C 0.41354(8) 0.28966(15) 0.54214(9) 0.0156(5) Uani 1 1 d . . . . .
H65 H 0.406359 0.245829 0.525588 0.019 Uiso 1 1 calc R . . . .
C66 C 0.45055(8) 0.30134(15) 0.56721(9) 0.0147(5) Uani 1 1 d . . . . .
C67 C 0.48046(8) 0.24672(15) 0.57199(9) 0.0150(5) Uani 1 1 d . . . . .
C68 C 0.51641(8) 0.26045(15) 0.59574(9) 0.0143(5) Uani 1 1 d . . . . .
C69 C 0.54863(8) 0.20663(15) 0.60063(9) 0.0145(5) Uani 1 1 d . . . . .
H69 H 0.548377 0.156250 0.589893 0.017 Uiso 1 1 calc R . . . .
C70 C 0.57958(8) 0.24084(15) 0.62341(9) 0.0148(5) Uani 1 1 d . . . . .
C71 C 0.56541(8) 0.31685(15) 0.63260(9) 0.0137(5) Uani 1 1 d . . . . .
C72 C 0.57609(9) 0.43438(16) 0.66219(9) 0.0176(6) Uani 1 1 d . . . . .
C73 C 0.60160(9) 0.48840(16) 0.68530(10) 0.0221(6) Uani 1 1 d . . . . .
H73 H 0.629274 0.481863 0.693984 0.027 Uiso 1 1 calc R . . . .
C74 C 0.57873(9) 0.54986(17) 0.69224(10) 0.0215(6) Uani 1 1 d . . . . .
H74 H 0.587024 0.594573 0.707300 0.026 Uiso 1 1 calc R . . . .
C75 C 0.53931(9) 0.53498(16) 0.67252(9) 0.0170(6) Uani 1 1 d . . . . .
C76 C 0.50733(9) 0.58572(15) 0.67269(9) 0.0166(6) Uani 1 1 d . . . . .
C77 C 0.47082(9) 0.57065(15) 0.65045(9) 0.0154(5) Uani 1 1 d . . . . .
C78 C 0.43787(9) 0.62378(15) 0.64652(9) 0.0177(6) Uani 1 1 d . . . . .
H78 H 0.437013 0.672675 0.659346 0.021 Uiso 1 1 calc R . . . .
C79 C 0.40849(9) 0.59097(16) 0.62118(10) 0.0195(6) Uani 1 1 d . . . . .
H79 H 0.383047 0.612283 0.612593 0.023 Uiso 1 1 calc R . . . .
C80 C 0.42329(9) 0.51721(15) 0.60970(9) 0.0162(5) Uani 1 1 d . . . . .
C81 C 0.47334(8) 0.17333(15) 0.54849(9) 0.0156(5) Uani 1 1 d . . . . .
C82 C 0.45368(9) 0.11365(16) 0.56919(10) 0.0199(6) Uani 1 1 d . . . . .
C83 C 0.44372(9) 0.04989(17) 0.54439(11) 0.0240(6) Uani 1 1 d . . . . .
H83 H 0.430694 0.008906 0.558406 0.029 Uiso 1 1 calc R . . . .
C84 C 0.45220(10) 0.04435(16) 0.49988(11) 0.0229(6) Uani 1 1 d . . . . .
C85 C 0.47269(9) 0.10346(17) 0.48027(10) 0.0226(6) Uani 1 1 d . . . . .
H85 H 0.479339 0.099653 0.449938 0.027 Uiso 1 1 calc R . . . .
C86 C 0.48366(9) 0.16770(16) 0.50371(10) 0.0187(6) Uani 1 1 d . . . . .
C87 C 0.44224(11) 0.11896(19) 0.61725(11) 0.0309(7) Uani 1 1 d . . . . .
H87A H 0.466662 0.127545 0.635827 0.046 Uiso 1 1 calc GR . . . .
H87B H 0.429305 0.071797 0.626157 0.046 Uiso 1 1 calc GR . . . .
H87C H 0.423335 0.160969 0.620902 0.046 Uiso 1 1 calc GR . . . .
C88 C 0.43914(11) -0.02381(18) 0.47254(12) 0.0328(8) Uani 1 1 d . . . . .
H88A H 0.431087 -0.064589 0.492364 0.049 Uiso 1 1 calc GR . . . .
H88B H 0.461749 -0.040767 0.454736 0.049 Uiso 1 1 calc GR . . . .
H88C H 0.416140 -0.010076 0.452888 0.049 Uiso 1 1 calc GR . . . .
C89 C 0.50546(10) 0.23155(18) 0.48206(10) 0.0268(7) Uani 1 1 d . . . . .
H89A H 0.487944 0.276180 0.480954 0.040 Uiso 1 1 calc GR . . . .
H89B H 0.512323 0.217004 0.451865 0.040 Uiso 1 1 calc GR . . . .
H89C H 0.530354 0.243142 0.499234 0.040 Uiso 1 1 calc GR . . . .
C90 C 0.51263(9) 0.65971(16) 0.69626(10) 0.0178(6) Uani 1 1 d . . . . .
C91 C 0.52605(10) 0.72302(17) 0.67309(10) 0.0226(6) Uani 1 1 d . . . . .
C92 C 0.52941(10) 0.79190(17) 0.69535(11) 0.0280(7) Uani 1 1 d . . . . .
H92 H 0.538165 0.835140 0.679690 0.034 Uiso 1 1 calc R . . . .
C93 C 0.52032(10) 0.79876(18) 0.73956(12) 0.0284(7) Uani 1 1 d . . . . .
C94 C 0.50807(9) 0.73490(17) 0.76233(10) 0.0241(6) Uani 1 1 d . . . . .
H94 H 0.502563 0.738838 0.792962 0.029 Uiso 1 1 calc R . . . .
C95 C 0.50368(9) 0.66498(16) 0.74122(10) 0.0197(6) Uani 1 1 d . . . . .
C96 C 0.53811(12) 0.71663(19) 0.62535(11) 0.0346(8) Uani 1 1 d . . . . .
H96A H 0.564614 0.691985 0.624031 0.052 Uiso 1 1 calc GR . . . .
H96B H 0.539661 0.767132 0.612298 0.052 Uiso 1 1 calc GR . . . .
H96C H 0.517864 0.686635 0.608738 0.052 Uiso 1 1 calc GR . . . .
C97 C 0.52446(14) 0.8739(2) 0.76331(15) 0.0483(11) Uani 1 1 d . . . . .
H97A H 0.497645 0.891427 0.771879 0.072 Uiso 1 1 calc GR . . . .
H97B H 0.536460 0.911003 0.743508 0.072 Uiso 1 1 calc GR . . . .
H97C H 0.541948 0.867886 0.789895 0.072 Uiso 1 1 calc GR . . . .
C98 C 0.48985(10) 0.59745(18) 0.76668(10) 0.0277(7) Uani 1 1 d . . . . .
H98A H 0.465725 0.575844 0.751827 0.041 Uiso 1 1 calc GR . . . .
H98B H 0.483280 0.612769 0.796828 0.041 Uiso 1 1 calc GR . . . .
H98C H 0.511515 0.559656 0.767994 0.041 Uiso 1 1 calc GR . . . .
C99 C 0.61993(8) 0.21206(15) 0.63684(9) 0.0144(5) Uani 1 1 d . . . . .
C100 C 0.64554(8) 0.18320(15) 0.60511(9) 0.0150(5) Uani 1 1 d . . . . .
C101 C 0.63431(9) 0.17094(17) 0.55950(9) 0.0193(6) Uani 1 1 d . . . . .
H101 H 0.610171 0.187932 0.544747 0.023 Uiso 1 1 calc R . . . .
C102 C 0.66424(9) 0.13092(18) 0.54135(9) 0.0212(6) Uani 1 1 d . . . . .
H102 H 0.664658 0.112291 0.511842 0.025 Uiso 1 1 calc R . . . .
C103 C 0.69549(9) 0.12176(16) 0.57520(9) 0.0180(6) Uani 1 1 d . . . . .
C104 C 0.73351(9) 0.09195(16) 0.56715(9) 0.0184(6) Uani 1 1 d . . . . .
C105 C 0.76620(9) 0.10254(16) 0.59688(9) 0.0181(6) Uani 1 1 d . . . . .
C106 C 0.80759(9) 0.08932(17) 0.58652(9) 0.0208(6) Uani 1 1 d . . . . .
H106 H 0.816966 0.061896 0.561796 0.025 Uiso 1 1 calc R . . . .
C107 C 0.83086(9) 0.12292(18) 0.61827(10) 0.0214(6) Uani 1 1 d . . . . .
H107 H 0.859596 0.126156 0.619316 0.026 Uiso 1 1 calc R . . . .
C108 C 0.80367(8) 0.15295(15) 0.65030(9) 0.0161(5) Uani 1 1 d . . . . .
C109 C 0.81568(8) 0.19003(16) 0.68937(9) 0.0162(5) Uani 1 1 d . . . . .
C110 C 0.78862(8) 0.20184(15) 0.72327(9) 0.0151(5) Uani 1 1 d . . . . .
C111 C 0.80080(9) 0.22206(16) 0.76774(9) 0.0188(6) Uani 1 1 d . . . . .
H111 H 0.827042 0.237849 0.777645 0.023 Uiso 1 1 calc R . . . .
C112 C 0.76791(9) 0.21440(16) 0.79282(9) 0.0173(6) Uani 1 1 d . . . . .
H112 H 0.766834 0.222371 0.823896 0.021 Uiso 1 1 calc R . . . .
C113 C 0.73469(9) 0.19185(15) 0.76365(9) 0.0149(5) Uani 1 1 d . . . . .
C114 C 0.69476(8) 0.18604(14) 0.77620(9) 0.0140(5) Uani 1 1 d . . . . .
C115 C 0.66303(9) 0.18621(15) 0.74482(9) 0.0143(5) Uani 1 1 d . . . . .
C116 C 0.62114(9) 0.19522(16) 0.75460(9) 0.0174(6) Uani 1 1 d . . . . .
H116 H 0.609545 0.190387 0.782892 0.021 Uiso 1 1 calc R . . . .
C117 C 0.60120(8) 0.21184(16) 0.71614(9) 0.0167(6) Uani 1 1 d . . . . .
H117 H 0.573326 0.224435 0.712511 0.020 Uiso 1 1 calc R . . . .
C118 C 0.63020(8) 0.20684(15) 0.68182(9) 0.0140(5) Uani 1 1 d . . . . .
C119 C 0.73999(9) 0.05559(16) 0.52314(9) 0.0178(6) Uani 1 1 d . . . . .
C120 C 0.76574(9) 0.08863(16) 0.49273(9) 0.0177(6) Uani 1 1 d . . . . .
H120 H 0.778637 0.135179 0.499828 0.021 Uiso 1 1 calc R . . . .
C121 C 0.77277(9) 0.05405(16) 0.45197(9) 0.0183(6) Uani 1 1 d . . . . .
C122 C 0.75207(9) -0.01252(16) 0.44222(9) 0.0203(6) Uani 1 1 d . . . . .
H122 H 0.756370 -0.036352 0.414558 0.024 Uiso 1 1 calc R . . . .
C123 C 0.72530(9) -0.04580(16) 0.47125(10) 0.0194(6) Uani 1 1 d . . . . .
C124 C 0.71963(9) -0.01112(16) 0.51195(9) 0.0176(6) Uani 1 1 d . . . . .
H124 H 0.701702 -0.033052 0.532360 0.021 Uiso 1 1 calc R . . . .
C125 C 0.80236(10) 0.09027(18) 0.42011(10) 0.0244(7) Uani 1 1 d . . . . .
C126 C 0.78383(12) 0.1626(2) 0.40132(13) 0.0389(9) Uani 1 1 d . . . . .
H12A H 0.758451 0.150793 0.385122 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.802792 0.186167 0.381126 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.778328 0.197453 0.425634 0.058 Uiso 1 1 calc GR . . . .
C127 C 0.81199(12) 0.0377(2) 0.38133(12) 0.0395(9) Uani 1 1 d . . . . .
H12D H 0.823250 -0.009725 0.392926 0.059 Uiso 1 1 calc GR . . . .
H12E H 0.831765 0.062049 0.362416 0.059 Uiso 1 1 calc GR . . . .
H12F H 0.787080 0.027319 0.363906 0.059 Uiso 1 1 calc GR . . . .
C128 C 0.84231(11) 0.1072(2) 0.44503(13) 0.0404(9) Uani 1 1 d . . . . .
H12G H 0.838182 0.147830 0.466433 0.061 Uiso 1 1 calc GR . . . .
H12H H 0.862662 0.122762 0.423886 0.061 Uiso 1 1 calc GR . . . .
H12I H 0.851716 0.061772 0.460750 0.061 Uiso 1 1 calc GR . . . .
C129 C 0.70331(10) -0.11894(17) 0.45846(11) 0.0271(7) Uani 1 1 d . U . . .
C133 C 0.85862(9) 0.21450(16) 0.69724(9) 0.0175(6) Uani 1 1 d . . . . .
C134 C 0.89085(9) 0.16418(17) 0.69814(10) 0.0209(6) Uani 1 1 d . . . . .
H134 H 0.885808 0.112116 0.692954 0.025 Uiso 1 1 calc R . . . .
C135 C 0.93043(9) 0.18858(19) 0.70651(11) 0.0268(7) Uani 1 1 d . . . . .
C136 C 0.93689(10) 0.26504(19) 0.71544(12) 0.0297(7) Uani 1 1 d . . . . .
H136 H 0.963692 0.282305 0.721740 0.036 Uiso 1 1 calc R . . . .
C137 C 0.90501(10) 0.31672(19) 0.71533(11) 0.0271(7) Uani 1 1 d . . . . .
C138 C 0.86624(9) 0.29073(17) 0.70545(10) 0.0207(6) Uani 1 1 d . . . . .
H138 H 0.844350 0.325534 0.704228 0.025 Uiso 1 1 calc R . . . .
C139 C 0.96481(11) 0.1304(2) 0.70495(16) 0.0421(10) Uani 1 1 d . . . . .
C140 C 0.96658(14) 0.0998(2) 0.65716(18) 0.0576(13) Uani 1 1 d . . . . .
H14A H 0.940641 0.076131 0.648821 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.988347 0.062425 0.655522 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.971889 0.141501 0.636800 0.086 Uiso 1 1 calc GR . . . .
C141 C 1.00633(12) 0.1648(3) 0.7170(2) 0.0742(19) Uani 1 1 d . . . . .
H14D H 1.027525 0.127044 0.712639 0.111 Uiso 1 1 calc GR . . . .
H14E H 1.006887 0.180687 0.748159 0.111 Uiso 1 1 calc GR . . . .
H14F H 1.011093 0.208548 0.698061 0.111 Uiso 1 1 calc GR . . . .
C142 C 0.95644(13) 0.0650(3) 0.73623(19) 0.0591(13) Uani 1 1 d . . . . .
H14G H 0.956552 0.083458 0.766846 0.089 Uiso 1 1 calc GR . . . .
H14H H 0.977493 0.026454 0.733374 0.089 Uiso 1 1 calc GR . . . .
H14I H 0.929909 0.043007 0.728566 0.089 Uiso 1 1 calc GR . . . .
C143 C 0.91146(11) 0.4007(2) 0.72628(15) 0.0389(9) Uani 1 1 d D . . . .
C147 C 0.68646(8) 0.19368(16) 0.82437(9) 0.0151(5) Uani 1 1 d . . . . .
C148 C 0.70493(8) 0.14528(16) 0.85539(9) 0.0161(5) Uani 1 1 d . . . . .
H148 H 0.720463 0.103864 0.845382 0.019 Uiso 1 1 calc R . . . .
C149 C 0.70100(9) 0.15663(16) 0.90080(9) 0.0169(6) Uani 1 1 d . . . . .
C150 C 0.67679(9) 0.21689(16) 0.91405(9) 0.0183(6) Uani 1 1 d . . . . .
H150 H 0.673877 0.225567 0.944857 0.022 Uiso 1 1 calc R . . . .
C151 C 0.65675(9) 0.26473(16) 0.88397(9) 0.0173(6) Uani 1 1 d . . . . .
C152 C 0.66260(8) 0.25286(15) 0.83891(9) 0.0156(5) Uani 1 1 d . . . . .
H152 H 0.650060 0.285785 0.817788 0.019 Uiso 1 1 calc R . . . .
C153 C 0.72186(9) 0.10623(17) 0.93585(9) 0.0209(6) Uani 1 1 d . . . . .
C154 C 0.74791(11) 0.04537(18) 0.91509(11) 0.0289(7) Uani 1 1 d . . . . .
H15A H 0.730909 0.013707 0.895473 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.760402 0.014125 0.938542 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.769146 0.069204 0.897912 0.043 Uiso 1 1 calc GR . . . .
C155 C 0.74928(10) 0.15455(19) 0.96639(10) 0.0287(7) Uani 1 1 d . . . . .
H15D H 0.771063 0.176547 0.949203 0.043 Uiso 1 1 calc GR . . . .
H15E H 0.761039 0.122950 0.990119 0.043 Uiso 1 1 calc GR . . . .
H15F H 0.733267 0.195039 0.979371 0.043 Uiso 1 1 calc GR . . . .
C156 C 0.68923(10) 0.06760(19) 0.96342(10) 0.0288(7) Uani 1 1 d . . . . .
H15G H 0.673166 0.106087 0.978224 0.043 Uiso 1 1 calc GR . . . .
H15H H 0.702330 0.034827 0.985736 0.043 Uiso 1 1 calc GR . . . .
H15I H 0.671457 0.037336 0.943847 0.043 Uiso 1 1 calc GR . . . .
C157 C 0.63100(10) 0.33025(17) 0.90030(10) 0.0226(6) Uani 1 1 d . . . . .
C158 C 0.60247(12) 0.3616(2) 0.86363(12) 0.0384(9) Uani 1 1 d . . . . .
H15J H 0.618509 0.381989 0.839604 0.058 Uiso 1 1 calc GR . . . .
H15K H 0.585695 0.401697 0.875824 0.058 Uiso 1 1 calc GR . . . .
H15L H 0.584983 0.320978 0.852066 0.058 Uiso 1 1 calc GR . . . .
C159 C 0.65961(11) 0.39367(18) 0.91630(11) 0.0300(7) Uani 1 1 d . . . . .
H15M H 0.679257 0.373501 0.938231 0.045 Uiso 1 1 calc GR . . . .
H15N H 0.643811 0.433881 0.929859 0.045 Uiso 1 1 calc GR . . . .
H15O H 0.674021 0.414066 0.891027 0.045 Uiso 1 1 calc GR . . . .
C160 C 0.60488(10) 0.3041(2) 0.93876(12) 0.0318(8) Uani 1 1 d . . . . .
H16A H 0.587606 0.262047 0.928858 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.587873 0.346011 0.948344 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.622529 0.287611 0.963601 0.048 Uiso 1 1 calc GR . . . .
C130 C 0.6591(3) -0.1023(4) 0.4533(5) 0.056(3) Uani 0.524(13) 1 d . U P A 1
H13A H 0.648831 -0.084981 0.481647 0.084 Uiso 0.524(13) 1 calc GR . P A 1
H13B H 0.644635 -0.148134 0.443891 0.084 Uiso 0.524(13) 1 calc GR . P A 1
H13C H 0.654847 -0.062873 0.430847 0.084 Uiso 0.524(13) 1 calc GR . P A 1
C131 C 0.7186(4) -0.1580(7) 0.4201(3) 0.051(3) Uani 0.524(13) 1 d . U P A 1
H13D H 0.712539 -0.128250 0.393338 0.076 Uiso 0.524(13) 1 calc GR . P A 1
H13E H 0.705660 -0.207526 0.417339 0.076 Uiso 0.524(13) 1 calc GR . P A 1
H13F H 0.748022 -0.164411 0.423758 0.076 Uiso 0.524(13) 1 calc GR . P A 1
C132 C 0.7081(4) -0.1748(4) 0.4998(3) 0.037(2) Uani 0.524(13) 1 d . U P A 1
H13G H 0.695913 -0.223627 0.492103 0.055 Uiso 0.524(13) 1 calc GR . P A 1
H13H H 0.694477 -0.153241 0.525227 0.055 Uiso 0.524(13) 1 calc GR . P A 1
H13I H 0.736969 -0.181759 0.507309 0.055 Uiso 0.524(13) 1 calc GR . P A 1
C144 C 0.89585(17) 0.4492(3) 0.6842(2) 0.0441(14) Uani 0.742(7) 1 d . U P B 1
H14J H 0.912688 0.438011 0.658798 0.066 Uiso 0.742(7) 1 calc GR . P B 1
H14K H 0.897731 0.503092 0.691221 0.066 Uiso 0.742(7) 1 calc GR . P B 1
H14L H 0.867594 0.436155 0.676810 0.066 Uiso 0.742(7) 1 calc GR . P B 1
C145 C 0.95470(16) 0.4224(3) 0.7351(2) 0.0441(14) Uani 0.742(7) 1 d . U P B 1
H14M H 0.964752 0.397951 0.762399 0.066 Uiso 0.742(7) 1 calc GR . P B 1
H14N H 0.956671 0.477259 0.738391 0.066 Uiso 0.742(7) 1 calc GR . P B 1
H14O H 0.971048 0.406129 0.710239 0.066 Uiso 0.742(7) 1 calc GR . P B 1
C146 C 0.88513(18) 0.4227(3) 0.7643(2) 0.0472(16) Uani 0.742(7) 1 d . U P B 1
H14P H 0.856991 0.408322 0.757394 0.071 Uiso 0.742(7) 1 calc GR . P B 1
H14Q H 0.886694 0.477396 0.768902 0.071 Uiso 0.742(7) 1 calc GR . P B 1
H14R H 0.894648 0.396752 0.791354 0.071 Uiso 0.742(7) 1 calc GR . P B 1
C930 C 0.6688(3) -0.0997(5) 0.4214(4) 0.045(3) Uani 0.476(13) 1 d . U P A 2
H93A H 0.648391 -0.066838 0.434172 0.068 Uiso 0.476(13) 1 calc GR . P A 2
H93B H 0.655980 -0.146599 0.411009 0.068 Uiso 0.476(13) 1 calc GR . P A 2
H93C H 0.681142 -0.074059 0.396361 0.068 Uiso 0.476(13) 1 calc GR . P A 2
C931 C 0.7324(3) -0.1711(6) 0.4327(5) 0.039(3) Uani 0.476(13) 1 d . U P A 2
H93D H 0.741519 -0.144848 0.406198 0.058 Uiso 0.476(13) 1 calc GR . P A 2
H93E H 0.718133 -0.217437 0.423871 0.058 Uiso 0.476(13) 1 calc GR . P A 2
H93F H 0.755966 -0.183885 0.451807 0.058 Uiso 0.476(13) 1 calc GR . P A 2
C932 C 0.6841(5) -0.1597(6) 0.4940(3) 0.049(3) Uani 0.476(13) 1 d . U P A 2
H93G H 0.703352 -0.164871 0.519213 0.074 Uiso 0.476(13) 1 calc GR . P A 2
H93H H 0.675968 -0.209897 0.483439 0.074 Uiso 0.476(13) 1 calc GR . P A 2
H93I H 0.660201 -0.131884 0.503290 0.074 Uiso 0.476(13) 1 calc GR . P A 2
C944 C 0.9496(7) 0.4295(13) 0.7058(9) 0.067(6) Uani 0.258(7) 1 d . U P B 2
H94A H 0.971547 0.392900 0.710985 0.101 Uiso 0.258(7) 1 calc GR . P B 2
H94B H 0.957283 0.477859 0.719357 0.101 Uiso 0.258(7) 1 calc GR . P B 2
H94C H 0.944892 0.436283 0.673867 0.101 Uiso 0.258(7) 1 calc GR . P B 2
C945 C 0.9295(7) 0.4021(12) 0.7771(5) 0.068(6) Uani 0.258(7) 1 d D U P B 2
H94D H 0.908723 0.384746 0.797181 0.103 Uiso 0.258(7) 1 calc GR . P B 2
H94E H 0.937628 0.453704 0.785001 0.103 Uiso 0.258(7) 1 calc GR . P B 2
H94F H 0.953183 0.368786 0.779640 0.103 Uiso 0.258(7) 1 calc GR . P B 2
C946 C 0.8778(6) 0.4490(11) 0.7268(7) 0.058(5) Uani 0.258(7) 1 d . U P B 2
H94G H 0.864515 0.450027 0.697324 0.087 Uiso 0.258(7) 1 calc GR . P B 2
H94H H 0.886704 0.500007 0.734955 0.087 Uiso 0.258(7) 1 calc GR . P B 2
H94I H 0.858603 0.430693 0.748530 0.087 Uiso 0.258(7) 1 calc GR . P B 2
O1 O 0.3669(2) 0.4836(4) 0.7242(3) 0.178(3) Uani 1 1 d . U . . .
H1 H 0.356931 0.523640 0.713840 0.268 Uiso 1 1 calc R . . . .
C205 C 0.3710(3) 0.4350(4) 0.6925(2) 0.104(2) Uani 1 1 d . U . . .
H20G H 0.357118 0.453697 0.665474 0.156 Uiso 1 1 calc GR . . . .
H20H H 0.359085 0.386713 0.701028 0.156 Uiso 1 1 calc GR . . . .
H20I H 0.399842 0.427969 0.686912 0.156 Uiso 1 1 calc GR . . . .
C161 C -0.0470(3) 0.2058(5) 0.5077(3) 0.136(3) Uani 1 1 d . U . . .
H16D H -0.053209 0.243948 0.484952 0.204 Uiso 1 1 calc GR . . . .
H16E H -0.072230 0.188513 0.520652 0.204 Uiso 1 1 calc GR . . . .
H16F H -0.033258 0.162965 0.494160 0.204 Uiso 1 1 calc GR . . . .
C162 C -0.0212(3) 0.2380(4) 0.5416(3) 0.101(2) Uani 1 1 d . U . . .
C163 C -0.0383(2) 0.2831(4) 0.5770(3) 0.108(2) Uani 1 1 d . U . . .
H163 H -0.066775 0.290598 0.577557 0.130 Uiso 1 1 calc R . . . .
C164 C -0.0139(3) 0.3146(5) 0.6093(3) 0.108(2) Uani 1 1 d . U . . .
H164 H -0.026230 0.345832 0.630665 0.130 Uiso 1 1 calc R . . . .
C165 C 0.0273(2) 0.3041(3) 0.6130(2) 0.0830(16) Uani 1 1 d . U . . .
C166 C 0.0423(2) 0.2564(4) 0.5810(3) 0.0918(18) Uani 1 1 d . U . . .
H166 H 0.070240 0.243620 0.582957 0.110 Uiso 1 1 calc R . . . .
C167 C 0.0190(2) 0.2261(4) 0.5462(3) 0.0914(18) Uani 1 1 d . U . . .
H167 H 0.031895 0.195760 0.524846 0.110 Uiso 1 1 calc R . . . .
C168 C 0.0536(3) 0.3395(4) 0.6485(3) 0.111(2) Uani 1 1 d . U . . .
H16G H 0.076953 0.306822 0.655107 0.166 Uiso 1 1 calc GR . . . .
H16H H 0.038000 0.346224 0.675334 0.166 Uiso 1 1 calc GR . . . .
H16I H 0.063134 0.388756 0.638304 0.166 Uiso 1 1 calc GR . . . .
C169 C 0.0399(2) 0.0164(4) 0.5584(2) 0.101(2) Uani 1 1 d . . . . .
H16J H 0.022331 0.059714 0.564082 0.152 Uiso 1 1 calc GR . . . .
H16K H 0.049861 -0.004793 0.586672 0.152 Uiso 1 1 calc GR . . . .
H16L H 0.024450 -0.022073 0.541820 0.152 Uiso 1 1 calc GR . . . .
C170 C 0.07554(16) 0.0418(3) 0.53152(17) 0.0620(13) Uani 1 1 d . . . . .
C171 C 0.10403(18) 0.0908(3) 0.54887(18) 0.0719(16) Uani 1 1 d . . . . .
H171 H 0.101041 0.109732 0.578053 0.086 Uiso 1 1 calc R . . . .
C172 C 0.13719(16) 0.1135(3) 0.5248(2) 0.0640(14) Uani 1 1 d . . . . .
H172 H 0.156181 0.148031 0.537596 0.077 Uiso 1 1 calc R . . . .
C173 C 0.14288(13) 0.0868(2) 0.48259(16) 0.0460(10) Uani 1 1 d . . . . .
C174 C 0.11421(12) 0.0367(2) 0.46529(15) 0.0437(9) Uani 1 1 d . . . . .
H174 H 0.117429 0.016710 0.436402 0.052 Uiso 1 1 calc R . . . .
C175 C 0.08094(14) 0.0154(3) 0.48935(16) 0.0521(11) Uani 1 1 d . . . . .
H175 H 0.061516 -0.018161 0.476398 0.063 Uiso 1 1 calc R . . . .
C176 C 0.17901(13) 0.1093(3) 0.4563(2) 0.0649(15) Uani 1 1 d . . . . .
H17A H 0.183027 0.163969 0.458558 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.174324 0.095340 0.425158 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.203201 0.083286 0.468123 0.097 Uiso 1 1 calc GR . . . .
C177 C 0.09333(19) 0.7150(5) 0.6706(2) 0.115(3) Uani 1 1 d . U . . .
H17D H 0.101600 0.767242 0.665409 0.173 Uiso 1 1 calc GR . . . .
H17E H 0.104170 0.698201 0.699548 0.173 Uiso 1 1 calc GR . . . .
H17F H 0.063684 0.711879 0.670145 0.173 Uiso 1 1 calc GR . . . .
C178 C 0.10967(16) 0.6647(4) 0.63452(19) 0.0725(14) Uani 1 1 d . U . . .
C179 C 0.11918(16) 0.6975(3) 0.5948(2) 0.0719(14) Uani 1 1 d . U . . .
H179 H 0.116612 0.750542 0.591265 0.086 Uiso 1 1 calc R . . . .
C180 C 0.13265(15) 0.6533(3) 0.55944(17) 0.0554(11) Uani 1 1 d . U . . .
H180 H 0.139499 0.676724 0.532362 0.066 Uiso 1 1 calc R . . . .
C181 C 0.13596(11) 0.5764(2) 0.56387(14) 0.0411(9) Uani 1 1 d . U . . .
C182 C 0.12664(14) 0.5447(3) 0.60368(17) 0.0632(13) Uani 1 1 d . U . . .
H182 H 0.129707 0.491789 0.607678 0.076 Uiso 1 1 calc R . . . .
C183 C 0.11292(16) 0.5880(4) 0.63798(18) 0.0740(14) Uani 1 1 d . U . . .
H183 H 0.105520 0.563984 0.664704 0.089 Uiso 1 1 calc R . . . .
C184 C 0.14911(14) 0.5276(3) 0.52611(17) 0.0546(11) Uani 1 1 d . U . . .
H18A H 0.125244 0.511516 0.508448 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.163345 0.483070 0.537938 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.167290 0.556314 0.507367 0.082 Uiso 1 1 calc GR . . . .
C185 C 0.58276(16) -0.0043(3) 0.65247(17) 0.0619(13) Uani 1 1 d . . . . .
H18D H 0.577902 -0.007362 0.684298 0.093 Uiso 1 1 calc GR . . . .
H18E H 0.559632 -0.025966 0.635801 0.093 Uiso 1 1 calc GR . . . .
H18F H 0.586138 0.048612 0.643945 0.093 Uiso 1 1 calc GR . . . .
C186 C 0.62055(14) -0.0476(2) 0.64228(13) 0.0415(9) Uani 1 1 d . . . . .
C187 C 0.61953(13) -0.1158(2) 0.62048(14) 0.0443(9) Uani 1 1 d . . . . .
H187 H 0.594055 -0.135952 0.611008 0.053 Uiso 1 1 calc R . . . .
C188 C 0.65432(13) -0.1557(2) 0.61191(13) 0.0417(9) Uani 1 1 d . . . . .
H188 H 0.652267 -0.202768 0.596917 0.050 Uiso 1 1 calc R . . . .
C189 C 0.69233(13) -0.1283(2) 0.62489(12) 0.0373(8) Uani 1 1 d . . . . .
C190 C 0.69392(14) -0.0585(2) 0.64609(13) 0.0437(10) Uani 1 1 d . . . . .
H190 H 0.719454 -0.037458 0.654593 0.052 Uiso 1 1 calc R . . . .
C191 C 0.65880(14) -0.0195(2) 0.65492(13) 0.0465(10) Uani 1 1 d . . . . .
H191 H 0.660670 0.027562 0.669928 0.056 Uiso 1 1 calc R . . . .
C192 C 0.73106(15) -0.1716(3) 0.61672(16) 0.0542(11) Uani 1 1 d . . . . .
H19A H 0.725274 -0.212852 0.595839 0.081 Uiso 1 1 calc GR . . . .
H19B H 0.741747 -0.192431 0.644798 0.081 Uiso 1 1 calc GR . . . .
H19C H 0.751142 -0.137584 0.604254 0.081 Uiso 1 1 calc GR . . . .
C193 C 0.14511(18) 0.6358(5) 0.4189(2) 0.105(2) Uani 1 1 d . U . . .
H19D H 0.132467 0.587687 0.410437 0.158 Uiso 1 1 calc GR . . . .
H19E H 0.136214 0.675107 0.397979 0.158 Uiso 1 1 calc GR . . . .
H19F H 0.137107 0.649570 0.448868 0.158 Uiso 1 1 calc GR . . . .
C194 C 0.19083(15) 0.6280(3) 0.41812(15) 0.0617(12) Uani 1 1 d . U . . .
C195 C 0.20959(13) 0.5574(3) 0.42365(13) 0.0481(10) Uani 1 1 d . U . . .
H195 H 0.193706 0.513135 0.426932 0.058 Uiso 1 1 calc R . . . .
C196 C 0.25110(11) 0.5530(2) 0.42425(12) 0.0331(8) Uani 1 1 d . U . . .
H196 H 0.263673 0.505548 0.429811 0.040 Uiso 1 1 calc R . . . .
C197 C 0.27506(12) 0.6149(2) 0.41708(11) 0.0354(8) Uani 1 1 d . U . . .
C198 C 0.25713(16) 0.6851(3) 0.41377(18) 0.0652(13) Uani 1 1 d . U . . .
H198 H 0.273499 0.728841 0.411028 0.078 Uiso 1 1 calc R . . . .
C199 C 0.21599(17) 0.6919(3) 0.41442(19) 0.0758(15) Uani 1 1 d . U . . .
H199 H 0.204058 0.740579 0.412343 0.091 Uiso 1 1 calc R . . . .
C200 C 0.32031(12) 0.6097(3) 0.41637(13) 0.0477(10) Uani 1 1 d . U . . .
H20A H 0.328943 0.559080 0.425600 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.332278 0.647153 0.436764 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.329327 0.619604 0.386265 0.072 Uiso 1 1 calc GR . . . .
C201 C 0.57766(11) 0.4292(2) 0.52366(14) 0.0424(9) Uani 1 1 d . . . . .
H20D H 0.574389 0.374303 0.524363 0.064 Uiso 1 1 calc GR . . . .
H20E H 0.587104 0.447061 0.552928 0.064 Uiso 1 1 calc GR . . . .
H20F H 0.597571 0.442693 0.501549 0.064 Uiso 1 1 calc GR . . . .
C202 C 0.53763(10) 0.46551(19) 0.51160(11) 0.0286(7) Uani 1 1 d . . . . .
C203 C 0.52196(10) 0.52371(19) 0.53668(10) 0.0281(7) Uani 1 1 d . . . . .
H203 H 0.536779 0.540600 0.562273 0.034 Uiso 1 1 calc R . . . .
C204 C 0.48531(10) 0.55785(19) 0.52544(11) 0.0280(7) Uani 1 1 d . . . . .
H204 H 0.475665 0.597820 0.543249 0.034 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 N1 1.954(2) . ?
Ni1 N2 1.949(2) . ?
Ni1 N3 1.957(2) . ?
Ni1 N4 1.952(2) . ?
Ni2 N6 1.911(2) . ?
Ni2 N7 1.920(2) . ?
Ni2 N9 1.912(2) . ?
Ni2 N10 1.912(2) . ?
Ni3 N11 1.913(2) . ?
Ni3 N12 1.917(2) . ?
Ni3 N13 1.926(2) . ?
Ni3 N14 1.918(2) . ?
N1 C1 1.379(4) . ?
N1 C4 1.385(4) . ?
N2 C6 1.383(4) . ?
N2 C9 1.384(4) . ?
N3 C11 1.391(3) . ?
N3 C14 1.377(4) . ?
N4 C16 1.378(4) . ?
N4 C19 1.387(3) . ?
N5 C63 1.318(4) . ?
N5 C80 1.326(4) . ?
N6 C63 1.380(4) . ?
N6 C66 1.379(4) . ?
N7 C68 1.381(4) . ?
N7 C71 1.371(4) . ?
N8 C71 1.326(4) . ?
N8 C72 1.316(4) . ?
N9 C72 1.380(4) . ?
N9 C75 1.381(4) . ?
N10 C77 1.382(4) . ?
N10 C80 1.373(4) . ?
N11 C115 1.386(3) . ?
N11 C118 1.376(4) . ?
N12 C100 1.383(4) . ?
N12 C103 1.384(4) . ?
N13 C105 1.383(4) . ?
N13 C108 1.376(4) . ?
N14 C110 1.372(4) . ?
N14 C113 1.380(3) . ?
C1 C2 1.433(4) . ?
C1 C20 1.397(4) . ?
C2 C3 1.345(4) . ?
C3 C4 1.438(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.380(4) . ?
C5 C21 1.498(4) . ?
C6 C7 1.431(4) . ?
C7 C8 1.344(4) . ?
C8 C9 1.436(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.384(4) . ?
C10 C35 1.494(4) . ?
C11 C12 1.430(4) . ?
C12 C13 1.350(4) . ?
C13 C14 1.438(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.387(4) . ?
C15 C64 1.478(4) . ?
C16 C17 1.435(4) . ?
C17 C18 1.340(4) . ?
C18 C19 1.438(4) . ?
C19 C20 1.372(4) . ?
C20 C49 1.494(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.386(4) . ?
C22 C23 1.401(4) . ?
C23 C24 1.393(5) . ?
C23 C27 1.528(5) . ?
C24 C25 1.392(5) . ?
C25 C26 1.398(4) . ?
C25 C31 1.532(5) . ?
C27 C28 1.524(5) . ?
C27 C29 1.528(5) . ?
C27 C30 1.547(5) . ?
C31 C32 1.528(5) . ?
C31 C33 1.534(5) . ?
C31 C34 1.527(5) . ?
C35 C36 1.394(4) . ?
C35 C40 1.385(4) . ?
C36 C37 1.395(4) . ?
C37 C38 1.400(4) . ?
C37 C41 1.539(4) . ?
C38 C39 1.395(4) . ?
C39 C40 1.403(4) . ?
C39 C45 1.533(4) . ?
C41 C42 1.529(5) . ?
C41 C43 1.527(5) . ?
C41 C44 1.534(5) . ?
C45 C46 1.552(5) . ?
C45 C47 1.514(5) . ?
C45 C48 1.527(5) . ?
C49 C50 1.394(4) . ?
C49 C54 1.387(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.393(4) . ?
C51 C55 1.537(4) . ?
C52 C53 1.398(4) . ?
C53 C54 1.396(4) . ?
C53 C59 1.530(4) . ?
C55 C56 1.522(5) . ?
C55 C57 1.549(5) . ?
C55 C58 1.523(5) . ?
C59 C60 1.519(5) . ?
C59 C61 1.527(5) . ?
C59 C62 1.527(5) . ?
C63 C64 1.454(4) . ?
C64 C65 1.357(4) . ?
C65 C66 1.433(4) . ?
C66 C67 1.387(4) . ?
C67 C68 1.389(4) . ?
C67 C81 1.497(4) . ?
C68 C69 1.433(4) . ?
C69 C70 1.357(4) . ?
C70 C71 1.456(4) . ?
C70 C99 1.472(4) . ?
C72 C73 1.441(4) . ?
C73 C74 1.345(4) . ?
C74 C75 1.439(4) . ?
C75 C76 1.387(4) . ?
C76 C77 1.388(4) . ?
C76 C90 1.500(4) . ?
C77 C78 1.441(4) . ?
C78 C79 1.349(4) . ?
C79 C80 1.442(4) . ?
C81 C82 1.398(4) . ?
C81 C86 1.407(4) . ?
C82 C83 1.390(4) . ?
C82 C87 1.513(4) . ?
C83 C84 1.384(5) . ?
C84 C85 1.389(5) . ?
C84 C88 1.518(4) . ?
C85 C86 1.383(4) . ?
C86 C89 1.501(4) . ?
C90 C91 1.401(4) . ?
C90 C95 1.400(4) . ?
C91 C92 1.397(4) . ?
C91 C96 1.510(4) . ?
C92 C93 1.382(5) . ?
C93 C94 1.391(5) . ?
C93 C97 1.517(4) . ?
C94 C95 1.399(4) . ?
C95 C98 1.501(4) . ?
C99 C100 1.393(4) . ?
C99 C118 1.392(4) . ?
C100 C101 1.431(4) . ?
C101 C102 1.346(4) . ?
C102 C103 1.439(4) . ?
C103 C104 1.390(4) . ?
C104 C105 1.395(4) . ?
C104 C119 1.497(4) . ?
C105 C106 1.430(4) . ?
C106 C107 1.349(4) . ?
C107 C108 1.441(4) . ?
C108 C109 1.397(4) . ?
C109 C110 1.394(4) . ?
C109 C133 1.494(4) . ?
C110 C111 1.435(4) . ?
C111 C112 1.349(4) . ?
C112 C113 1.442(4) . ?
C113 C114 1.386(4) . ?
C114 C115 1.391(4) . ?
C114 C147 1.493(4) . ?
C115 C116 1.431(4) . ?
C116 C117 1.349(4) . ?
C117 C118 1.434(4) . ?
C119 C120 1.398(4) . ?
C119 C124 1.397(4) . ?
C120 C121 1.400(4) . ?
C121 C122 1.391(4) . ?
C121 C125 1.532(4) . ?
C122 C123 1.394(4) . ?
C123 C124 1.391(4) . ?
C123 C129 1.530(4) . ?
C125 C126 1.523(5) . ?
C125 C127 1.537(4) . ?
C125 C128 1.528(5) . ?
C129 C130 1.492(9) . ?
C129 C131 1.452(12) . ?
C129 C132 1.596(8) . ?
C129 C930 1.608(9) . ?
C129 C931 1.559(11) . ?
C129 C932 1.454(10) . ?
C133 C134 1.388(4) . ?
C133 C138 1.395(4) . ?
C134 C135 1.392(4) . ?
C135 C136 1.397(5) . ?
C135 C139 1.535(4) . ?
C136 C137 1.395(5) . ?
C137 C138 1.384(4) . ?
C137 C143 1.538(5) . ?
C139 C140 1.543(6) . ?
C139 C141 1.534(5) . ?
C139 C142 1.526(6) . ?
C143 C144 1.606(7) . ?
C143 C145 1.495(6) . ?
C143 C146 1.512(7) . ?
C143 C944 1.51(2) . ?
C143 C945 1.629(15) . ?
C143 C946 1.404(19) . ?
C147 C148 1.396(4) . ?
C147 C152 1.391(4) . ?
C148 C149 1.395(4) . ?
C149 C150 1.400(4) . ?
C149 C153 1.532(4) . ?
C150 C151 1.395(4) . ?
C151 C152 1.395(4) . ?
C151 C157 1.530(4) . ?
C153 C154 1.526(4) . ?
C153 C155 1.534(4) . ?
C153 C156 1.541(4) . ?
C157 C158 1.535(5) . ?
C157 C159 1.537(4) . ?
C157 C160 1.538(4) . ?
O1 C205 1.298(8) . ?
C161 C162 1.431(11) . ?
C162 C163 1.462(11) . ?
C162 C167 1.346(10) . ?
C163 C164 1.365(11) . ?
C164 C165 1.373(10) . ?
C165 C166 1.386(9) . ?
C165 C168 1.498(10) . ?
C166 C167 1.392(10) . ?
C169 C170 1.518(7) . ?
C170 C171 1.373(8) . ?
C170 C175 1.372(7) . ?
C171 C172 1.392(8) . ?
C172 C173 1.376(7) . ?
C173 C174 1.388(6) . ?
C173 C176 1.506(6) . ?
C174 C175 1.387(6) . ?
C177 C178 1.518(8) . ?
C178 C179 1.376(8) . ?
C178 C183 1.369(8) . ?
C179 C180 1.407(7) . ?
C180 C181 1.373(6) . ?
C181 C182 1.370(6) . ?
C181 C184 1.505(6) . ?
C182 C183 1.376(8) . ?
C185 C186 1.504(6) . ?
C186 C187 1.375(6) . ?
C186 C191 1.400(6) . ?
C187 C188 1.381(6) . ?
C188 C189 1.391(6) . ?
C189 C190 1.393(5) . ?
C189 C192 1.518(6) . ?
C190 C191 1.383(6) . ?
C193 C194 1.516(7) . ?
C194 C195 1.405(7) . ?
C194 C199 1.411(8) . ?
C195 C196 1.372(6) . ?
C196 C197 1.374(5) . ?
C197 C198 1.381(6) . ?
C197 C200 1.497(6) . ?
C198 C199 1.364(7) . ?
C201 C202 1.505(5) . ?
C202 C203 1.389(5) . ?
C202 C204 1.394(5) 3_666 ?
C203 C204 1.386(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 177.91(10) . . ?
N2 Ni1 N1 90.05(10) . . ?
N2 Ni1 N3 89.93(9) . . ?
N2 Ni1 N4 178.09(10) . . ?
N4 Ni1 N1 90.12(9) . . ?
N4 Ni1 N3 89.97(9) . . ?
N6 Ni2 N7 91.00(10) . . ?
N6 Ni2 N9 178.10(10) . . ?
N6 Ni2 N10 89.18(10) . . ?
N9 Ni2 N7 89.09(10) . . ?
N10 Ni2 N7 177.68(10) . . ?
N10 Ni2 N9 90.80(10) . . ?
N11 Ni3 N12 89.79(10) . . ?
N11 Ni3 N13 177.17(10) . . ?
N11 Ni3 N14 89.69(9) . . ?
N12 Ni3 N13 90.55(10) . . ?
N12 Ni3 N14 176.49(10) . . ?
N14 Ni3 N13 90.15(10) . . ?
C1 N1 Ni1 128.00(19) . . ?
C1 N1 C4 104.4(2) . . ?
C4 N1 Ni1 127.64(19) . . ?
C6 N2 Ni1 127.90(18) . . ?
C6 N2 C9 104.4(2) . . ?
C9 N2 Ni1 127.63(19) . . ?
C11 N3 Ni1 127.92(19) . . ?
C14 N3 Ni1 127.88(18) . . ?
C14 N3 C11 104.2(2) . . ?
C16 N4 Ni1 127.81(18) . . ?
C16 N4 C19 104.3(2) . . ?
C19 N4 Ni1 127.64(19) . . ?
C63 N5 C80 120.1(2) . . ?
C63 N6 Ni2 127.23(18) . . ?
C66 N6 Ni2 127.97(19) . . ?
C66 N6 C63 104.8(2) . . ?
C68 N7 Ni2 128.14(19) . . ?
C71 N7 Ni2 127.21(18) . . ?
C71 N7 C68 104.6(2) . . ?
C72 N8 C71 120.2(2) . . ?
C72 N9 Ni2 126.87(19) . . ?
C72 N9 C75 104.6(2) . . ?
C75 N9 Ni2 128.47(19) . . ?
C77 N10 Ni2 128.19(19) . . ?
C80 N10 Ni2 127.10(19) . . ?
C80 N10 C77 104.7(2) . . ?
C115 N11 Ni3 127.33(19) . . ?
C118 N11 Ni3 127.59(18) . . ?
C118 N11 C115 104.9(2) . . ?
C100 N12 Ni3 127.50(18) . . ?
C100 N12 C103 104.9(2) . . ?
C103 N12 Ni3 127.36(19) . . ?
C105 N13 Ni3 127.4(2) . . ?
C108 N13 Ni3 127.34(18) . . ?
C108 N13 C105 105.2(2) . . ?
C110 N14 Ni3 126.43(18) . . ?
C110 N14 C113 105.8(2) . . ?
C113 N14 Ni3 127.57(19) . . ?
N1 C1 C2 110.9(2) . . ?
N1 C1 C20 125.8(3) . . ?
C20 C1 C2 123.3(3) . . ?
C3 C2 C1 107.2(3) . . ?
C2 C3 C4 106.7(3) . . ?
N1 C4 C3 110.7(3) . . ?
C5 C4 N1 126.1(3) . . ?
C5 C4 C3 123.2(3) . . ?
C4 C5 C21 119.8(3) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 C21 118.0(3) . . ?
N2 C6 C7 110.9(2) . . ?
C5 C6 N2 126.1(3) . . ?
C5 C6 C7 123.0(3) . . ?
C8 C7 C6 107.1(3) . . ?
C7 C8 C9 107.0(3) . . ?
N2 C9 C8 110.6(2) . . ?
C10 C9 N2 126.3(3) . . ?
C10 C9 C8 123.0(3) . . ?
C9 C10 C11 122.2(3) . . ?
C9 C10 C35 117.0(2) . . ?
C11 C10 C35 120.8(3) . . ?
N3 C11 C12 110.7(2) . . ?
C10 C11 N3 125.5(3) . . ?
C10 C11 C12 123.8(3) . . ?
C13 C12 C11 107.3(2) . . ?
C12 C13 C14 106.5(2) . . ?
N3 C14 C13 111.3(2) . . ?
N3 C14 C15 125.5(2) . . ?
C15 C14 C13 123.1(3) . . ?
C14 C15 C64 119.3(2) . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 C64 118.0(2) . . ?
N4 C16 C15 125.8(2) . . ?
N4 C16 C17 111.2(2) . . ?
C15 C16 C17 123.0(3) . . ?
C18 C17 C16 106.7(2) . . ?
C17 C18 C19 107.4(2) . . ?
N4 C19 C18 110.3(2) . . ?
C20 C19 N4 126.4(3) . . ?
C20 C19 C18 123.1(3) . . ?
C1 C20 C49 118.8(3) . . ?
C19 C20 C1 122.0(3) . . ?
C19 C20 C49 119.0(2) . . ?
C22 C21 C5 119.5(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 C5 120.6(3) . . ?
C21 C22 C23 121.0(3) . . ?
C22 C23 C27 122.3(3) . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 C27 120.3(3) . . ?
C25 C24 C23 123.1(3) . . ?
C24 C25 C26 117.4(3) . . ?
C24 C25 C31 120.3(3) . . ?
C26 C25 C31 122.3(3) . . ?
C21 C26 C25 121.2(3) . . ?
C23 C27 C29 108.8(3) . . ?
C23 C27 C30 109.6(3) . . ?
C28 C27 C23 112.7(3) . . ?
C28 C27 C29 108.7(3) . . ?
C28 C27 C30 108.3(3) . . ?
C29 C27 C30 108.7(3) . . ?
C25 C31 C33 109.3(3) . . ?
C32 C31 C25 109.1(3) . . ?
C32 C31 C33 109.4(3) . . ?
C34 C31 C25 112.6(3) . . ?
C34 C31 C32 109.2(3) . . ?
C34 C31 C33 107.1(3) . . ?
C36 C35 C10 119.1(2) . . ?
C40 C35 C10 120.4(3) . . ?
C40 C35 C36 120.2(3) . . ?
C35 C36 C37 120.6(3) . . ?
C36 C37 C38 117.9(3) . . ?
C36 C37 C41 118.8(3) . . ?
C38 C37 C41 123.4(3) . . ?
C39 C38 C37 122.8(3) . . ?
C38 C39 C40 117.6(3) . . ?
C38 C39 C45 123.5(3) . . ?
C40 C39 C45 118.8(3) . . ?
C35 C40 C39 120.9(3) . . ?
C42 C41 C37 110.6(3) . . ?
C42 C41 C44 108.0(3) . . ?
C43 C41 C37 109.5(3) . . ?
C43 C41 C42 108.7(3) . . ?
C43 C41 C44 108.1(3) . . ?
C44 C41 C37 111.9(3) . . ?
C39 C45 C46 108.6(3) . . ?
C47 C45 C39 112.6(3) . . ?
C47 C45 C46 108.0(3) . . ?
C47 C45 C48 109.6(3) . . ?
C48 C45 C39 110.4(3) . . ?
C48 C45 C46 107.6(3) . . ?
C50 C49 C20 120.3(3) . . ?
C54 C49 C20 120.1(3) . . ?
C54 C49 C50 119.5(3) . . ?
C49 C50 C51 121.0(3) . . ?
C50 C51 C55 119.0(3) . . ?
C52 C51 C50 118.0(3) . . ?
C52 C51 C55 123.1(3) . . ?
C51 C52 C53 122.5(3) . . ?
C52 C53 C59 122.5(3) . . ?
C54 C53 C52 117.7(3) . . ?
C54 C53 C59 119.8(3) . . ?
C49 C54 C53 121.3(3) . . ?
C51 C55 C57 109.6(3) . . ?
C56 C55 C51 109.4(3) . . ?
C56 C55 C57 108.6(3) . . ?
C56 C55 C58 109.4(3) . . ?
C58 C55 C51 112.7(3) . . ?
C58 C55 C57 107.1(3) . . ?
C60 C59 C53 112.3(3) . . ?
C60 C59 C61 108.0(3) . . ?
C60 C59 C62 108.6(3) . . ?
C61 C59 C53 110.5(3) . . ?
C62 C59 C53 108.5(3) . . ?
C62 C59 C61 108.8(4) . . ?
N5 C63 N6 128.0(3) . . ?
N5 C63 C64 121.1(2) . . ?
N6 C63 C64 110.9(2) . . ?
C63 C64 C15 128.0(2) . . ?
C65 C64 C15 126.1(2) . . ?
C65 C64 C63 105.8(2) . . ?
C64 C65 C66 107.5(2) . . ?
N6 C66 C65 111.0(2) . . ?
N6 C66 C67 125.8(3) . . ?
C67 C66 C65 123.2(3) . . ?
C66 C67 C68 121.7(3) . . ?
C66 C67 C81 117.1(2) . . ?
C68 C67 C81 121.1(2) . . ?
N7 C68 C67 125.2(2) . . ?
N7 C68 C69 111.0(2) . . ?
C67 C68 C69 123.8(2) . . ?
C70 C69 C68 107.4(2) . . ?
C69 C70 C71 105.6(2) . . ?
C69 C70 C99 130.2(3) . . ?
C71 C70 C99 124.2(2) . . ?
N7 C71 C70 111.3(2) . . ?
N8 C71 N7 127.9(2) . . ?
N8 C71 C70 120.7(2) . . ?
N8 C72 N9 128.4(3) . . ?
N8 C72 C73 120.9(3) . . ?
N9 C72 C73 110.7(2) . . ?
C74 C73 C72 106.9(3) . . ?
C73 C74 C75 107.0(3) . . ?
N9 C75 C74 110.8(2) . . ?
N9 C75 C76 125.3(3) . . ?
C76 C75 C74 124.0(3) . . ?
C75 C76 C77 121.6(3) . . ?
C75 C76 C90 119.4(3) . . ?
C77 C76 C90 119.0(3) . . ?
N10 C77 C76 125.6(3) . . ?
N10 C77 C78 110.6(2) . . ?
C76 C77 C78 123.8(3) . . ?
C79 C78 C77 107.0(2) . . ?
C78 C79 C80 106.5(3) . . ?
N5 C80 N10 128.3(3) . . ?
N5 C80 C79 120.5(3) . . ?
N10 C80 C79 111.2(2) . . ?
C82 C81 C67 121.0(3) . . ?
C82 C81 C86 120.3(3) . . ?
C86 C81 C67 118.5(3) . . ?
C81 C82 C87 120.9(3) . . ?
C83 C82 C81 118.7(3) . . ?
C83 C82 C87 120.3(3) . . ?
C84 C83 C82 121.9(3) . . ?
C83 C84 C85 118.4(3) . . ?
C83 C84 C88 121.4(3) . . ?
C85 C84 C88 120.2(3) . . ?
C86 C85 C84 121.8(3) . . ?
C81 C86 C89 119.8(3) . . ?
C85 C86 C81 118.8(3) . . ?
C85 C86 C89 121.3(3) . . ?
C91 C90 C76 119.9(3) . . ?
C95 C90 C76 119.5(3) . . ?
C95 C90 C91 120.6(3) . . ?
C90 C91 C96 120.8(3) . . ?
C92 C91 C90 118.8(3) . . ?
C92 C91 C96 120.3(3) . . ?
C93 C92 C91 121.7(3) . . ?
C92 C93 C94 118.7(3) . . ?
C92 C93 C97 121.0(3) . . ?
C94 C93 C97 120.3(3) . . ?
C93 C94 C95 121.6(3) . . ?
C90 C95 C98 121.3(3) . . ?
C94 C95 C90 118.6(3) . . ?
C94 C95 C98 120.2(3) . . ?
C100 C99 C70 120.1(2) . . ?
C118 C99 C70 118.9(2) . . ?
C118 C99 C100 120.7(3) . . ?
N12 C100 C99 124.4(2) . . ?
N12 C100 C101 110.4(2) . . ?
C99 C100 C101 124.9(3) . . ?
C102 C101 C100 107.4(3) . . ?
C101 C102 C103 106.8(2) . . ?
N12 C103 C102 110.4(2) . . ?
N12 C103 C104 125.8(3) . . ?
C104 C103 C102 123.4(3) . . ?
C103 C104 C105 121.4(3) . . ?
C103 C104 C119 118.2(3) . . ?
C105 C104 C119 120.0(3) . . ?
N13 C105 C104 124.8(3) . . ?
N13 C105 C106 110.1(2) . . ?
C104 C105 C106 124.3(3) . . ?
C107 C106 C105 107.4(3) . . ?
C106 C107 C108 106.7(3) . . ?
N13 C108 C107 110.3(2) . . ?
N13 C108 C109 124.7(2) . . ?
C109 C108 C107 125.0(3) . . ?
C108 C109 C133 121.0(2) . . ?
C110 C109 C108 121.2(3) . . ?
C110 C109 C133 117.7(3) . . ?
N14 C110 C109 125.2(3) . . ?
N14 C110 C111 110.3(2) . . ?
C109 C110 C111 123.8(3) . . ?
C112 C111 C110 107.0(3) . . ?
C111 C112 C113 107.2(2) . . ?
N14 C113 C112 109.6(2) . . ?
N14 C113 C114 125.5(2) . . ?
C114 C113 C112 124.5(3) . . ?
C113 C114 C115 121.1(2) . . ?
C113 C114 C147 117.6(2) . . ?
C115 C114 C147 120.4(2) . . ?
N11 C115 C114 124.4(2) . . ?
N11 C115 C116 110.0(2) . . ?
C114 C115 C116 124.9(2) . . ?
C117 C116 C115 107.2(2) . . ?
C116 C117 C118 106.8(2) . . ?
N11 C118 C99 125.6(2) . . ?
N11 C118 C117 110.6(2) . . ?
C99 C118 C117 123.5(3) . . ?
C120 C119 C104 120.5(3) . . ?
C124 C119 C104 119.9(3) . . ?
C124 C119 C120 119.6(3) . . ?
C119 C120 C121 120.9(3) . . ?
C120 C121 C125 119.6(3) . . ?
C122 C121 C120 117.7(3) . . ?
C122 C121 C125 122.8(3) . . ?
C121 C122 C123 122.9(3) . . ?
C122 C123 C129 120.3(3) . . ?
C124 C123 C122 118.2(3) . . ?
C124 C123 C129 121.5(3) . . ?
C123 C124 C119 120.7(3) . . ?
C121 C125 C127 112.0(3) . . ?
C126 C125 C121 109.3(3) . . ?
C126 C125 C127 108.5(3) . . ?
C126 C125 C128 110.4(3) . . ?
C128 C125 C121 109.3(3) . . ?
C128 C125 C127 107.4(3) . . ?
C123 C129 C132 107.1(4) . . ?
C123 C129 C930 108.5(4) . . ?
C123 C129 C931 109.5(5) . . ?
C130 C129 C123 108.3(4) . . ?
C130 C129 C132 106.2(6) . . ?
C131 C129 C123 115.5(6) . . ?
C131 C129 C130 111.9(7) . . ?
C131 C129 C132 107.3(6) . . ?
C931 C129 C930 102.3(6) . . ?
C932 C129 C123 116.7(4) . . ?
C932 C129 C930 107.7(7) . . ?
C932 C129 C931 111.2(7) . . ?
C134 C133 C109 122.6(3) . . ?
C134 C133 C138 119.0(3) . . ?
C138 C133 C109 118.3(3) . . ?
C133 C134 C135 121.2(3) . . ?
C134 C135 C136 118.3(3) . . ?
C134 C135 C139 118.5(3) . . ?
C136 C135 C139 123.3(3) . . ?
C137 C136 C135 121.7(3) . . ?
C136 C137 C143 122.4(3) . . ?
C138 C137 C136 118.3(3) . . ?
C138 C137 C143 119.3(3) . . ?
C137 C138 C133 121.4(3) . . ?
C135 C139 C140 108.3(3) . . ?
C141 C139 C135 112.5(3) . . ?
C141 C139 C140 107.7(4) . . ?
C142 C139 C135 110.1(3) . . ?
C142 C139 C140 108.9(4) . . ?
C142 C139 C141 109.4(4) . . ?
C137 C143 C144 108.0(3) . . ?
C137 C143 C945 105.2(8) . . ?
C145 C143 C137 114.3(3) . . ?
C145 C143 C144 106.6(4) . . ?
C145 C143 C146 111.5(4) . . ?
C146 C143 C137 109.5(3) . . ?
C146 C143 C144 106.5(4) . . ?
C944 C143 C137 110.6(9) . . ?
C944 C143 C945 95.3(13) . . ?
C946 C143 C137 119.2(8) . . ?
C946 C143 C944 118.1(13) . . ?
C946 C143 C945 104.4(12) . . ?
C148 C147 C114 120.5(2) . . ?
C152 C147 C114 119.8(2) . . ?
C152 C147 C148 119.5(2) . . ?
C149 C148 C147 121.2(3) . . ?
C148 C149 C150 117.5(3) . . ?
C148 C149 C153 122.8(3) . . ?
C150 C149 C153 119.8(2) . . ?
C151 C150 C149 122.8(3) . . ?
C150 C151 C157 120.6(3) . . ?
C152 C151 C150 117.8(3) . . ?
C152 C151 C157 121.5(3) . . ?
C147 C152 C151 121.2(3) . . ?
C149 C153 C155 109.5(2) . . ?
C149 C153 C156 109.0(3) . . ?
C154 C153 C149 112.1(2) . . ?
C154 C153 C155 108.2(3) . . ?
C154 C153 C156 108.6(3) . . ?
C155 C153 C156 109.5(2) . . ?
C151 C157 C158 112.2(2) . . ?
C151 C157 C159 108.3(3) . . ?
C151 C157 C160 110.1(3) . . ?
C158 C157 C159 108.7(3) . . ?
C158 C157 C160 107.9(3) . . ?
C159 C157 C160 109.7(3) . . ?
C161 C162 C163 120.4(8) . . ?
C167 C162 C161 125.1(9) . . ?
C167 C162 C163 114.3(8) . . ?
C164 C163 C162 120.9(8) . . ?
C163 C164 C165 124.3(8) . . ?
C164 C165 C166 113.6(8) . . ?
C164 C165 C168 123.6(7) . . ?
C166 C165 C168 122.8(7) . . ?
C165 C166 C167 124.0(7) . . ?
C162 C167 C166 122.6(8) . . ?
C171 C170 C169 121.2(6) . . ?
C175 C170 C169 121.2(6) . . ?
C175 C170 C171 117.6(5) . . ?
C170 C171 C172 121.6(5) . . ?
C173 C172 C171 121.0(5) . . ?
C172 C173 C174 117.3(4) . . ?
C172 C173 C176 121.9(5) . . ?
C174 C173 C176 120.9(5) . . ?
C175 C174 C173 121.3(4) . . ?
C170 C175 C174 121.3(5) . . ?
C179 C178 C177 118.2(7) . . ?
C183 C178 C177 123.9(7) . . ?
C183 C178 C179 117.8(5) . . ?
C178 C179 C180 120.7(5) . . ?
C181 C180 C179 120.3(5) . . ?
C180 C181 C184 121.4(4) . . ?
C182 C181 C180 118.3(5) . . ?
C182 C181 C184 120.3(4) . . ?
C181 C182 C183 121.2(5) . . ?
C178 C183 C182 121.6(5) . . ?
C187 C186 C185 122.5(4) . . ?
C187 C186 C191 116.9(4) . . ?
C191 C186 C185 120.6(4) . . ?
C186 C187 C188 122.1(4) . . ?
C187 C188 C189 121.1(4) . . ?
C188 C189 C190 117.5(4) . . ?
C188 C189 C192 122.3(4) . . ?
C190 C189 C192 120.3(4) . . ?
C191 C190 C189 120.8(4) . . ?
C190 C191 C186 121.6(4) . . ?
C195 C194 C193 120.9(6) . . ?
C195 C194 C199 117.8(4) . . ?
C199 C194 C193 121.2(6) . . ?
C196 C195 C194 119.3(4) . . ?
C195 C196 C197 122.1(4) . . ?
C196 C197 C198 119.0(4) . . ?
C196 C197 C200 122.2(4) . . ?
C198 C197 C200 118.6(4) . . ?
C199 C198 C197 120.2(5) . . ?
C198 C199 C194 121.3(5) . . ?
C203 C202 C201 121.6(3) . . ?
C203 C202 C204 117.1(3) . 3_666 ?
C204 C202 C201 121.3(3) 3_666 . ?
C204 C203 C202 121.9(3) . . ?
C203 C204 C202 121.1(3) . 3_666 ?

_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 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2310180'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-06
_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         'C160 H164 N14 Ni3'
_chemical_formula_sum            'C160 H164 N14 Ni3'
_chemical_formula_weight         2459.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H78 Ni2 N8'
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                   19.5178(5)
_cell_length_b                   27.7250(9)
_cell_length_c                   28.7677(6)
_cell_angle_alpha                104.436(2)
_cell_angle_beta                 95.669(2)
_cell_angle_gamma                104.971(3)
_cell_volume                     14340.6(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    13251
_cell_measurement_temperature    100.27(10)
_cell_measurement_theta_max      71.8900
_cell_measurement_theta_min      4.3180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3918
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            82935
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.27(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  88.00   1.00    2.50    --   34.73-125.00 -30.00   65
  2  ω    -33.00  61.00   1.00    2.50    --   34.73 -77.00   0.00   94
  3  ω     24.00  88.00   1.00    2.50    --   34.73-125.00 -90.00   64
  4  ω      8.00 102.00   1.00    2.50    --   34.73  77.00 120.00   94
  5  ω    -29.00  99.00   1.00    2.50    --   34.73   0.00 -30.00  128
  6  ω     56.00 109.00   1.00   10.00    --  107.46 -94.00 -60.00   53
  7  ω     92.00 176.00   1.00   10.00    --  107.46  45.00 120.00   84
  8  ω     42.00 102.00   1.00   10.00    --  107.46 -61.00 -90.00   60
  9  ω     89.00 173.00   1.00   10.00    --  107.46  61.00   0.00   84
 10  ω     44.00 109.00   1.00   10.00    --  107.46 -94.00-180.00   65
 11  ω     42.00 103.00   1.00   10.00    --  107.46 -61.00  60.00   61
 12  ω     90.00 126.00   1.00   10.00    --  107.46 -30.00-180.00   36
 13  ω     41.00 114.00   1.00   10.00    --  107.46 -61.00-180.00   73
 14  ω     64.00 115.00   1.00   10.00    --  107.46-111.00  60.00   51
 15  ω     46.00  74.00   1.00   10.00    --  107.46 -30.00-180.00   28
 16  ω     39.00 125.00   1.00   10.00    --  107.46 -45.00 -30.00   86
 17  ω     49.00 129.00   1.00   10.00    --  107.46 -30.00  60.00   80
 18  ω     90.00 176.00   1.00   10.00    --  107.46  45.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0296525000
_diffrn_orient_matrix_UB_12      -0.0563391000
_diffrn_orient_matrix_UB_13      0.0023714000
_diffrn_orient_matrix_UB_21      -0.0333257000
_diffrn_orient_matrix_UB_22      -0.0173781000
_diffrn_orient_matrix_UB_23      -0.0545002000
_diffrn_orient_matrix_UB_31      0.0699655000
_diffrn_orient_matrix_UB_32      -0.0112543000
_diffrn_orient_matrix_UB_33      -0.0133379000
_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                26920
_reflns_number_total             50539
_reflns_odcompleteness_completeness 98.74
_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 1.171.39.8a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8a (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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2449
_refine_ls_number_reflns         50539
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1492
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      0.999
_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)+(0.1449P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.3045
_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
 C205-C207
 1.5 with sigma of 0.02
 C205-C208
 1.5 with sigma of 0.02
 C206-C205
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C103) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C117) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C156) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C212) \\sim Ueq, Uanis(C211) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq, Uanis(C230) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C231) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C206) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C207) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C71) \\sim Ueq: with sigma
of 0.05 and sigma for terminal atoms of 0.01
4.a Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C81(H81A,H81B,H81C), C103(H10A,H10B,H10C), C105(H10G,
 H10H,H10I), C118(H11D,H11E,H11F), C154(H15A,H15B,H15C)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C14(H14), C18(H18), C19(H19), C22(H22), C26(H26),
 C31(H31), C35(H35), C40(H40), C44(H44), C45(H45), C49(H49), C50(H50), C54(H54),
  C60(H60), C62(H62), C64(H64), C74(H74), C76(H76), C78(H78), C89(H89),
 C91(H91), C97(H97), C99(H99), C101(H101), C111(H111), C113(H113), C115(H115),
 C125(H125), C127(H127), C129(H129), C140(H140), C142(H142), C148(H148),
 C150(H150), C152(H152), C163(H163), C164(H164), C168(H168), C171(H171),
 C173(H173), C176(H176), C180(H180), C181(H181), C186(H186), C188(H188),
 C190(H190), C200(H200), C202(H202), C204(H204), C215(H215), C217(H217),
 C223(H223), C225(H225), C227(H227)
4.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,
 H84B,H84C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C93(H93A,H93B,H93C),
 C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C104(H10D,H10E,H10F), C107(H10J,H10K,
 H10L), C108(H10M,H10N,H10O), C109(H10P,H10Q,H10R), C117(H11A,H11B,H11C),
 C119(H11G,H11H,H11I), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,
 H12H,H12I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C133(H13G,H13H,H13I),
 C135(H13J,H13K,H13L), C136(H13M,H13N,H13O), C137(H13P,H13Q,H13R), C144(H14A,
 H14B,H14C), C145(H14D,H14E,H14F), C146(H14G,H14H,H14I), C155(H15D,H15E,H15F),
 C156(H15G,H15H,H15I), C158(H15J,H15K,H15L), C159(H15M,H15N,H15O), C160(H16A,
 H16B,H16C), C192(H19A,H19B,H19C), C193(H19D,H19E,H19F), C194(H19G,H19H,H19I),
 C196(H19J,H19K,H19L), C197(H19M,H19N,H19O), C198(H19P,H19Q,H19R), C206(H20A,
 H20B,H20C), C207(H20D,H20E,H20F), C208(H20G,H20H,H20I), C210(H21A,H21B,H21C),
 C211(H21D,H21E,H21F), C212(H21G,H21H,H21I), C219(H21J,H21K,H21L), C220(H22A,
 H22B,H22C), C221(H22D,H22E,H22F), C229(H22G,H22H,H22I), C230(H23A,H23B,H23C),
 C231(H23D,H23E,H23F), C233(H23G,H23H,H23I), C234(H23J,H23K,H23L), C235(H23M,
 H23N,H23O)
;
_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 0.60086(5) 0.31939(4) 0.15834(3) 0.0479(2) Uani 1 1 d . . . . .
Ni2 Ni 0.83958(4) 0.50068(3) 0.42193(3) 0.02701(17) Uani 1 1 d . . . . .
Ni3 Ni 0.97903(4) 0.72555(3) 0.68418(3) 0.03248(18) Uani 1 1 d . . . . .
N1 N 0.5933(3) 0.3283(2) 0.09351(17) 0.0586(14) Uani 1 1 d . . . . .
N2 N 0.5115(3) 0.2659(2) 0.13958(17) 0.0551(14) Uani 1 1 d . . . . .
N3 N 0.6107(2) 0.3093(2) 0.22234(15) 0.0451(11) Uani 1 1 d . . . . .
N4 N 0.6897(3) 0.3751(2) 0.17689(15) 0.0478(11) Uani 1 1 d . . . . .
N5 N 0.77115(18) 0.43200(16) 0.39855(13) 0.0309(8) Uani 1 1 d . . . . .
N6 N 0.83142(19) 0.50273(15) 0.48877(12) 0.0278(8) Uani 1 1 d . . . . .
N7 N 0.90882(19) 0.56805(16) 0.44480(13) 0.0299(8) Uani 1 1 d . . . . .
N8 N 0.8474(2) 0.49777(16) 0.35469(13) 0.0295(8) Uani 1 1 d . . . . .
N9 N 0.9283(2) 0.65265(16) 0.66500(14) 0.0323(8) Uani 1 1 d . . . . .
N10 N 0.9476(2) 0.73283(18) 0.74612(14) 0.0374(9) Uani 1 1 d . . . . .
N11 N 1.0323(2) 0.79769(18) 0.70438(16) 0.0418(10) Uani 1 1 d . . . . .
N12 N 1.0068(2) 0.71863(16) 0.62086(14) 0.0315(8) Uani 1 1 d . . . . .
N13 N 0.7508(2) 0.41974(17) 0.31182(14) 0.0346(9) Uani 1 1 d . . . . .
N14 N 0.90311(19) 0.59157(15) 0.53110(13) 0.0274(7) Uani 1 1 d . . . . .
C1 C 0.4670(4) 0.2797(4) 0.0618(2) 0.078(3) Uani 1 1 d . . . . .
C2 C 0.4567(3) 0.2559(3) 0.0995(2) 0.075(3) Uani 1 1 d . . . . .
C3 C 0.3952(4) 0.2163(4) 0.1018(2) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.350516 0.203778 0.079891 0.102 Uiso 1 1 calc R . . . .
C4 C 0.4113(4) 0.1996(3) 0.1403(2) 0.076(2) Uani 1 1 d . . . . .
H4 H 0.381290 0.172229 0.149966 0.091 Uiso 1 1 calc R . . . .
C5 C 0.4838(3) 0.2317(3) 0.1643(2) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.5148(3) 0.2280(3) 0.2088(2) 0.0545(16) Uani 1 1 d . . . . .
C7 C 0.5765(3) 0.2676(2) 0.2375(2) 0.0485(14) Uani 1 1 d . . . . .
C8 C 0.6032(3) 0.2734(2) 0.2864(2) 0.0442(13) Uani 1 1 d . . . . .
H8 H 0.589175 0.248910 0.304185 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6535(3) 0.3215(2) 0.30343(18) 0.0395(11) Uani 1 1 d . . . . .
C10 C 0.6584(2) 0.3427(2) 0.26339(18) 0.0388(11) Uani 1 1 d . . . . .
C11 C 0.7096(3) 0.3889(2) 0.26601(18) 0.0394(12) Uani 1 1 d . . . . .
C12 C 0.7256(3) 0.4021(2) 0.22406(18) 0.0414(12) Uani 1 1 d . . . . .
C13 C 0.7899(3) 0.4418(2) 0.22410(19) 0.0429(12) Uani 1 1 d . . . . .
C14 C 0.7961(3) 0.4379(2) 0.17699(19) 0.0468(13) Uani 1 1 d . . . . .
H14 H 0.833996 0.458042 0.165301 0.056 Uiso 1 1 calc R . . . .
C15 C 0.7330(3) 0.3966(2) 0.14781(19) 0.0460(13) Uani 1 1 d . . . . .
C16 C 0.7142(4) 0.3818(3) 0.0976(2) 0.0562(15) Uani 1 1 d . . . . .
C17 C 0.6488(4) 0.3518(3) 0.0733(2) 0.0608(17) Uani 1 1 d . . . . .
C18 C 0.6230(4) 0.3458(3) 0.0225(2) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.650516 0.356918 -0.000399 0.091 Uiso 1 1 calc R . . . .
C19 C 0.5536(5) 0.3217(4) 0.0146(3) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.521518 0.313801 -0.015170 0.099 Uiso 1 1 calc R . . . .
C20 C 0.5339(4) 0.3092(3) 0.0578(2) 0.0662(19) Uani 1 1 d . . . . .
C21 C 0.6943(3) 0.3544(2) 0.34953(19) 0.0392(11) Uani 1 1 d . . . . .
C22 C 0.6980(2) 0.35061(19) 0.39620(17) 0.0332(10) Uani 1 1 d . . . . .
H22 H 0.674333 0.321538 0.406443 0.040 Uiso 1 1 calc R . . . .
C23 C 0.7444(2) 0.39922(18) 0.42611(16) 0.0286(9) Uani 1 1 d . . . . .
C24 C 0.7536(2) 0.41354(19) 0.47742(17) 0.0309(9) Uani 1 1 d . . . . .
C25 C 0.7938(2) 0.46251(17) 0.50556(15) 0.0266(9) Uani 1 1 d . . . . .
C26 C 0.8011(2) 0.47892(18) 0.55733(17) 0.0313(9) Uani 1 1 d . . . . .
H26 H 0.780814 0.458586 0.577443 0.038 Uiso 1 1 calc R . . . .
C27 C 0.8436(2) 0.53012(19) 0.57249(17) 0.0329(10) Uani 1 1 d . . . . .
C28 C 0.8602(2) 0.54278(18) 0.52943(16) 0.0280(9) Uani 1 1 d . . . . .
C29 C 0.9291(2) 0.60102(18) 0.49039(16) 0.0294(9) Uani 1 1 d . . . . .
C30 C 0.9832(2) 0.64807(18) 0.49349(17) 0.0312(9) Uani 1 1 d . . . . .
C31 C 0.9989(3) 0.64288(18) 0.44759(17) 0.0337(10) Uani 1 1 d . . . . .
H31 H 1.033798 0.667386 0.437672 0.040 Uiso 1 1 calc R . . . .
C32 C 0.9536(2) 0.5941(2) 0.41760(17) 0.0332(10) Uani 1 1 d . . . . .
C33 C 0.9505(2) 0.5766(2) 0.36812(17) 0.0316(10) Uani 1 1 d . . . . .
C34 C 0.8989(2) 0.5323(2) 0.33866(16) 0.0314(10) Uani 1 1 d . . . . .
C35 C 0.8884(3) 0.5167(2) 0.28667(17) 0.0344(10) Uani 1 1 d . . . . .
H35 H 0.916725 0.533158 0.266806 0.041 Uiso 1 1 calc R . . . .
C36 C 0.8291(3) 0.4732(2) 0.27088(18) 0.0403(12) Uani 1 1 d . . . . .
C37 C 0.8068(2) 0.4639(2) 0.31342(17) 0.0332(10) Uani 1 1 d . . . . .
C38 C 0.7404(2) 0.40417(19) 0.35250(17) 0.0321(10) Uani 1 1 d . . . . .
C39 C 0.8712(2) 0.56823(19) 0.61891(17) 0.0321(10) Uani 1 1 d . . . . .
C40 C 0.8692(2) 0.56901(19) 0.66646(17) 0.0323(10) Uani 1 1 d . . . . .
H40 H 0.849189 0.540410 0.678425 0.039 Uiso 1 1 calc R . . . .
C41 C 0.9035(2) 0.6219(2) 0.69438(17) 0.0345(10) Uani 1 1 d . . . . .
C42 C 0.9023(3) 0.6409(2) 0.74425(18) 0.0383(11) Uani 1 1 d . . . . .
C43 C 0.9198(3) 0.6938(2) 0.76651(18) 0.0402(11) Uani 1 1 d . . . . .
C44 C 0.9058(3) 0.7160(2) 0.8147(2) 0.0490(14) Uani 1 1 d . . . . .
H44 H 0.888776 0.697639 0.837112 0.059 Uiso 1 1 calc R . . . .
C45 C 0.9219(3) 0.7676(3) 0.8213(2) 0.0537(15) Uani 1 1 d . . . . .
H45 H 0.915145 0.792311 0.848617 0.064 Uiso 1 1 calc R . . . .
C46 C 0.9510(3) 0.7790(2) 0.7798(2) 0.0456(13) Uani 1 1 d . . . . .
C47 C 0.9846(3) 0.8287(2) 0.7774(2) 0.0485(14) Uani 1 1 d . . . . .
C48 C 1.0271(3) 0.8365(2) 0.7439(2) 0.0478(13) Uani 1 1 d . . . . .
C49 C 1.0783(4) 0.8849(2) 0.7465(2) 0.0652(18) Uani 1 1 d . . . . .
H49 H 1.084601 0.917354 0.769891 0.078 Uiso 1 1 calc R . . . .
C50 C 1.1167(4) 0.8761(2) 0.7094(2) 0.0601(17) Uani 1 1 d . . . . .
H50 H 1.155750 0.900841 0.703065 0.072 Uiso 1 1 calc R . . . .
C51 C 1.0866(3) 0.8227(2) 0.6822(2) 0.0452(12) Uani 1 1 d . . . . .
C52 C 1.1029(3) 0.8009(2) 0.6381(2) 0.0392(11) Uani 1 1 d . . . . .
C53 C 1.0603(2) 0.75180(19) 0.60701(19) 0.0347(10) Uani 1 1 d . . . . .
C54 C 1.0645(3) 0.7331(2) 0.55676(19) 0.0375(11) Uani 1 1 d . . . . .
H54 H 1.097586 0.748977 0.539029 0.045 Uiso 1 1 calc R . . . .
C55 C 1.0097(2) 0.68673(19) 0.53958(18) 0.0330(10) Uani 1 1 d . . . . .
C56 C 0.9768(2) 0.67815(19) 0.57922(18) 0.0329(10) Uani 1 1 d . . . . .
C57 C 0.9270(2) 0.63130(18) 0.57716(17) 0.0298(9) Uani 1 1 d . . . . .
C58 C 0.9087(2) 0.61906(18) 0.61813(16) 0.0295(9) Uani 1 1 d . . . . .
C59 C 0.4068(4) 0.2683(4) 0.0198(3) 0.080(3) Uani 1 1 d . . . . .
C60 C 0.3928(5) 0.3137(4) 0.0062(3) 0.081(2) Uani 1 1 d . . . . .
H60 H 0.417744 0.348074 0.025894 0.097 Uiso 1 1 calc R . . . .
C61 C 0.3443(5) 0.3065(4) -0.0345(3) 0.084(2) Uani 1 1 d . . . . .
C62 C 0.3066(5) 0.2565(4) -0.0602(3) 0.089(3) Uani 1 1 d . . . . .
H62 H 0.270255 0.251686 -0.086854 0.107 Uiso 1 1 calc R . . . .
C63 C 0.3179(4) 0.2092(3) -0.0499(2) 0.070(2) Uani 1 1 d . . . . .
C64 C 0.3739(4) 0.2211(3) -0.0100(2) 0.068(2) Uani 1 1 d . . . . .
H64 H 0.389225 0.192970 -0.003984 0.082 Uiso 1 1 calc R . . . .
C65 C 0.3373(8) 0.3517(5) -0.0503(5) 0.125(5) Uani 1 1 d . U . . .
C66 C 0.2838(8) 0.3382(6) -0.0984(5) 0.155(5) Uani 1 1 d . U . . .
H66A H 0.294728 0.311393 -0.123425 0.233 Uiso 1 1 calc GR . . . .
H66B H 0.288415 0.369491 -0.109211 0.233 Uiso 1 1 calc GR . . . .
H66C H 0.234542 0.325027 -0.092911 0.233 Uiso 1 1 calc GR . . . .
C67 C 0.3277(7) 0.3947(5) -0.0105(4) 0.119(4) Uani 1 1 d . U . . .
H67A H 0.285776 0.381061 0.003621 0.179 Uiso 1 1 calc GR . . . .
H67B H 0.320268 0.422459 -0.023969 0.179 Uiso 1 1 calc GR . . . .
H67C H 0.370853 0.408637 0.014871 0.179 Uiso 1 1 calc GR . . . .
C68 C 0.4076(9) 0.3739(7) -0.0653(6) 0.169(6) Uani 1 1 d . U . . .
H68A H 0.405724 0.404365 -0.076183 0.253 Uiso 1 1 calc R . . . .
H68B H 0.446875 0.384283 -0.037437 0.253 Uiso 1 1 calc R . . . .
H68C H 0.416096 0.347473 -0.091953 0.253 Uiso 1 1 calc R . . . .
C69 C 0.2787(8) 0.1596(6) -0.0836(5) 0.151(6) Uani 1 1 d . . . . .
C70 C 0.1972(6) 0.1498(6) -0.0755(5) 0.166(7) Uani 1 1 d . . . . .
H70A H 0.184976 0.122257 -0.059320 0.249 Uiso 1 1 calc GR . . . .
H70B H 0.165241 0.139119 -0.107052 0.249 Uiso 1 1 calc GR . . . .
H70C H 0.191247 0.181967 -0.055021 0.249 Uiso 1 1 calc GR . . . .
C71 C 0.3124(8) 0.1165(5) -0.0736(5) 0.145(5) Uani 1 1 d . U . . .
H71A H 0.357074 0.119072 -0.086873 0.218 Uiso 1 1 calc GR . . . .
H71B H 0.278163 0.081965 -0.089229 0.218 Uiso 1 1 calc GR . . . .
H71C H 0.322780 0.121643 -0.038353 0.218 Uiso 1 1 calc GR . . . .
C72 C 0.2784(7) 0.1558(5) -0.1354(4) 0.142(5) Uani 1 1 d . . . . .
H72A H 0.256840 0.181280 -0.144042 0.214 Uiso 1 1 calc GR . . . .
H72B H 0.250326 0.120609 -0.155179 0.214 Uiso 1 1 calc GR . . . .
H72C H 0.328017 0.162851 -0.141658 0.214 Uiso 1 1 calc GR . . . .
C73 C 0.4779(3) 0.1874(3) 0.2306(2) 0.0554(16) Uani 1 1 d . . . . .
C74 C 0.4748(3) 0.1353(3) 0.2111(2) 0.065(2) Uani 1 1 d . . . . .
H74 H 0.495287 0.125356 0.182944 0.078 Uiso 1 1 calc R . . . .
C75 C 0.4414(3) 0.0972(3) 0.2329(3) 0.0628(19) Uani 1 1 d . . . . .
C76 C 0.4116(3) 0.1140(2) 0.2749(3) 0.0583(17) Uani 1 1 d . . . . .
H76 H 0.388329 0.088897 0.289948 0.070 Uiso 1 1 calc R . . . .
C77 C 0.4156(3) 0.1659(2) 0.2947(2) 0.0501(14) Uani 1 1 d . . . . .
C78 C 0.4473(3) 0.2014(2) 0.2718(2) 0.0481(14) Uani 1 1 d . . . . .
H78 H 0.448538 0.236809 0.284446 0.058 Uiso 1 1 calc R . . . .
C79 C 0.4377(4) 0.0404(3) 0.2111(4) 0.095(3) Uani 1 1 d . . . . .
C80 C 0.4938(8) 0.0319(5) 0.1830(5) 0.139(5) Uani 1 1 d . . . . .
H80A H 0.487363 0.042796 0.153431 0.209 Uiso 1 1 calc GR . . . .
H80B H 0.490847 -0.005217 0.174053 0.209 Uiso 1 1 calc GR . . . .
H80C H 0.541125 0.052276 0.202757 0.209 Uiso 1 1 calc GR . . . .
C81 C 0.3683(8) 0.0142(6) 0.1780(6) 0.183(6) Uani 1 1 d . U . . .
H81A H 0.329005 0.019104 0.195623 0.274 Uiso 1 1 calc R . . . .
H81B H 0.366621 0.029164 0.150545 0.274 Uiso 1 1 calc R . . . .
H81C H 0.362946 -0.023101 0.165670 0.274 Uiso 1 1 calc R . . . .
C82 C 0.4472(9) 0.0147(4) 0.2524(6) 0.178(8) Uani 1 1 d . . . . .
H82A H 0.480198 0.040488 0.280778 0.267 Uiso 1 1 calc GR . . . .
H82B H 0.467105 -0.014358 0.240995 0.267 Uiso 1 1 calc GR . . . .
H82C H 0.400363 0.001593 0.261536 0.267 Uiso 1 1 calc GR . . . .
C83 C 0.3846(3) 0.1841(2) 0.3412(2) 0.0505(14) Uani 1 1 d . . . . .
C84 C 0.3256(3) 0.2094(2) 0.3287(2) 0.0528(15) Uani 1 1 d . . . . .
H84A H 0.346469 0.238746 0.316252 0.079 Uiso 1 1 calc GR . . . .
H84B H 0.306451 0.221916 0.358180 0.079 Uiso 1 1 calc GR . . . .
H84C H 0.286574 0.183489 0.303902 0.079 Uiso 1 1 calc GR . . . .
C85 C 0.3532(5) 0.1407(3) 0.3624(3) 0.081(2) Uani 1 1 d . . . . .
H85A H 0.308702 0.117334 0.340884 0.122 Uiso 1 1 calc GR . . . .
H85B H 0.342404 0.155355 0.394608 0.122 Uiso 1 1 calc GR . . . .
H85C H 0.387808 0.121227 0.365640 0.122 Uiso 1 1 calc GR . . . .
C86 C 0.4453(3) 0.2257(3) 0.3795(2) 0.0548(15) Uani 1 1 d . . . . .
H86A H 0.484590 0.211082 0.386322 0.082 Uiso 1 1 calc GR . . . .
H86B H 0.426792 0.236911 0.409592 0.082 Uiso 1 1 calc GR . . . .
H86C H 0.463316 0.255661 0.367212 0.082 Uiso 1 1 calc GR . . . .
C87 C 0.7121(2) 0.37535(19) 0.49994(17) 0.0323(10) Uani 1 1 d . . . . .
C88 C 0.6381(3) 0.3687(2) 0.4982(2) 0.0468(13) Uani 1 1 d . . . . .
C89 C 0.5981(3) 0.3305(3) 0.5159(3) 0.064(2) Uani 1 1 d . . . . .
H89 H 0.548027 0.326346 0.514769 0.077 Uiso 1 1 calc R . . . .
C90 C 0.6279(4) 0.2982(3) 0.5352(3) 0.072(2) Uani 1 1 d . . . . .
C91 C 0.7017(4) 0.3070(3) 0.5382(2) 0.0575(16) Uani 1 1 d . . . . .
H91 H 0.723866 0.286595 0.553197 0.069 Uiso 1 1 calc R . . . .
C92 C 0.7445(3) 0.3436(2) 0.52052(19) 0.0412(11) Uani 1 1 d . . . . .
C93 C 0.6014(3) 0.4038(3) 0.4786(3) 0.0635(18) Uani 1 1 d . . . . .
H93A H 0.604083 0.434565 0.505222 0.095 Uiso 1 1 calc GR . . . .
H93B H 0.550821 0.384563 0.464958 0.095 Uiso 1 1 calc GR . . . .
H93C H 0.625760 0.414691 0.453145 0.095 Uiso 1 1 calc GR . . . .
C94 C 0.5827(6) 0.2568(3) 0.5538(5) 0.121(5) Uani 1 1 d . . . . .
H94A H 0.575731 0.222531 0.530861 0.181 Uiso 1 1 calc GR . . . .
H94B H 0.535822 0.262804 0.556863 0.181 Uiso 1 1 calc GR . . . .
H94C H 0.607146 0.258164 0.585720 0.181 Uiso 1 1 calc GR . . . .
C95 C 0.8224(3) 0.3481(3) 0.5216(2) 0.0518(14) Uani 1 1 d . . . . .
H95A H 0.827981 0.321306 0.493961 0.078 Uiso 1 1 calc GR . . . .
H95B H 0.842388 0.343183 0.552142 0.078 Uiso 1 1 calc GR . . . .
H95C H 0.848007 0.382639 0.519500 0.078 Uiso 1 1 calc GR . . . .
C96 C 0.8722(3) 0.6048(2) 0.77236(18) 0.0422(12) Uani 1 1 d . . . . .
C97 C 0.8048(3) 0.6013(3) 0.7855(2) 0.0492(14) Uani 1 1 d . . . . .
H97 H 0.776312 0.620387 0.774026 0.059 Uiso 1 1 calc R . . . .
C98 C 0.7784(3) 0.5710(3) 0.8144(2) 0.0559(16) Uani 1 1 d . . . . .
C99 C 0.8210(3) 0.5416(3) 0.8299(2) 0.0578(16) Uani 1 1 d . . . . .
H99 H 0.803321 0.520006 0.849613 0.069 Uiso 1 1 calc R . . . .
C100 C 0.8882(3) 0.5438(3) 0.8168(2) 0.0519(15) Uani 1 1 d . . . . .
C101 C 0.9140(3) 0.5755(3) 0.78749(19) 0.0488(14) Uani 1 1 d . . . . .
H101 H 0.959548 0.577124 0.777905 0.059 Uiso 1 1 calc R . . . .
C102 C 0.7046(4) 0.5686(4) 0.8307(3) 0.070(2) Uani 1 1 d . . . . .
C103 C 0.6740(7) 0.6059(6) 0.8177(5) 0.139(5) Uani 1 1 d . U . . .
H10A H 0.672899 0.602416 0.782893 0.208 Uiso 1 1 calc R . . . .
H10B H 0.624816 0.599850 0.824669 0.208 Uiso 1 1 calc R . . . .
H10C H 0.703195 0.641076 0.836729 0.208 Uiso 1 1 calc R . . . .
C104 C 0.6508(4) 0.5169(5) 0.8005(3) 0.114(5) Uani 1 1 d . . . . .
H10D H 0.624147 0.522210 0.772458 0.170 Uiso 1 1 calc GR . . . .
H10E H 0.617063 0.503839 0.820729 0.170 Uiso 1 1 calc GR . . . .
H10F H 0.676718 0.491537 0.789074 0.170 Uiso 1 1 calc GR . . . .
C105 C 0.7085(6) 0.5710(5) 0.8831(4) 0.107(4) Uani 1 1 d . . . . .
H10G H 0.729889 0.544538 0.889729 0.161 Uiso 1 1 calc R . . . .
H10H H 0.738226 0.605600 0.903120 0.161 Uiso 1 1 calc R . . . .
H10I H 0.659847 0.564374 0.891060 0.161 Uiso 1 1 calc R . . . .
C106 C 0.9367(4) 0.5145(3) 0.8369(3) 0.0645(19) Uani 1 1 d . . . . .
C107 C 0.8951(5) 0.4688(5) 0.8493(4) 0.105(4) Uani 1 1 d . . . . .
H10J H 0.863905 0.479235 0.872129 0.158 Uiso 1 1 calc GR . . . .
H10K H 0.928087 0.453564 0.864500 0.158 Uiso 1 1 calc GR . . . .
H10L H 0.865457 0.442971 0.819621 0.158 Uiso 1 1 calc GR . . . .
C108 C 0.9838(5) 0.5531(5) 0.8850(3) 0.101(3) Uani 1 1 d . . . . .
H10M H 1.014786 0.583433 0.877920 0.151 Uiso 1 1 calc GR . . . .
H10N H 1.013667 0.535800 0.900125 0.151 Uiso 1 1 calc GR . . . .
H10O H 0.952544 0.564578 0.907341 0.151 Uiso 1 1 calc GR . . . .
C109 C 0.9864(5) 0.5000(4) 0.8021(3) 0.090(3) Uani 1 1 d . . . . .
H10P H 0.957620 0.476225 0.771117 0.135 Uiso 1 1 calc GR . . . .
H10Q H 1.017518 0.482843 0.816317 0.135 Uiso 1 1 calc GR . . . .
H10R H 1.016204 0.531556 0.796262 0.135 Uiso 1 1 calc GR . . . .
C110 C 0.9783(4) 0.8740(3) 0.8153(2) 0.0563(16) Uani 1 1 d . . . . .
C111 C 0.9146(4) 0.8883(3) 0.8138(2) 0.0612(17) Uani 1 1 d . . . . .
H111 H 0.875586 0.868913 0.787784 0.073 Uiso 1 1 calc R . . . .
C112 C 0.9066(4) 0.9294(3) 0.8487(3) 0.070(2) Uani 1 1 d . . . . .
C113 C 0.9643(4) 0.9572(3) 0.8853(3) 0.087(3) Uani 1 1 d . . . . .
H113 H 0.960214 0.986598 0.909008 0.104 Uiso 1 1 calc R . . . .
C114 C 1.0274(4) 0.9445(3) 0.8894(3) 0.079(2) Uani 1 1 d . . . . .
C115 C 1.0343(4) 0.9021(3) 0.8539(3) 0.068(2) Uani 1 1 d . . . . .
H115 H 1.077587 0.892571 0.856188 0.082 Uiso 1 1 calc R . . . .
C116 C 0.8365(5) 0.9452(4) 0.8439(3) 0.086(3) Uani 1 1 d . . . . .
C117 C 0.7741(6) 0.9005(5) 0.8266(5) 0.133(4) Uani 1 1 d . U . . .
H11A H 0.773632 0.882736 0.792484 0.199 Uiso 1 1 calc GR . . . .
H11B H 0.730526 0.911722 0.829016 0.199 Uiso 1 1 calc GR . . . .
H11C H 0.775380 0.876615 0.846418 0.199 Uiso 1 1 calc GR . . . .
C118 C 0.8263(7) 0.9777(6) 0.8919(5) 0.142(5) Uani 1 1 d . U . . .
H11D H 0.868199 1.008691 0.904738 0.212 Uiso 1 1 calc R . . . .
H11E H 0.782813 0.988516 0.886798 0.212 Uiso 1 1 calc R . . . .
H11F H 0.821395 0.957124 0.915151 0.212 Uiso 1 1 calc R . . . .
C119 C 0.8471(8) 0.9854(6) 0.8123(6) 0.159(6) Uani 1 1 d . U . . .
H11G H 0.804792 0.998153 0.810245 0.238 Uiso 1 1 calc GR . . . .
H11H H 0.852731 0.967963 0.779417 0.238 Uiso 1 1 calc GR . . . .
H11I H 0.890119 1.014815 0.827726 0.238 Uiso 1 1 calc GR . . . .
C120 C 1.0936(6) 0.9773(5) 0.9301(4) 0.114(4) Uani 1 1 d . U . . .
C121 C 1.0833(6) 1.0259(5) 0.9606(4) 0.127(4) Uani 1 1 d . U . . .
H12A H 1.095485 1.053359 0.944374 0.190 Uiso 1 1 calc GR . . . .
H12B H 1.114702 1.036913 0.992442 0.190 Uiso 1 1 calc GR . . . .
H12C H 1.032964 1.019400 0.965100 0.190 Uiso 1 1 calc GR . . . .
C122 C 1.1003(7) 0.9435(6) 0.9658(5) 0.137(5) Uani 1 1 d . U . . .
H12D H 1.053213 0.930631 0.974713 0.205 Uiso 1 1 calc GR . . . .
H12E H 1.135218 0.964934 0.995177 0.205 Uiso 1 1 calc GR . . . .
H12F H 1.116453 0.913969 0.949653 0.205 Uiso 1 1 calc GR . . . .
C123 C 1.1628(5) 0.9859(5) 0.9093(4) 0.118(4) Uani 1 1 d . U . . .
H12G H 1.165929 0.952410 0.889575 0.178 Uiso 1 1 calc GR . . . .
H12H H 1.204131 1.001436 0.935989 0.178 Uiso 1 1 calc GR . . . .
H12I H 1.162939 1.009352 0.888806 0.178 Uiso 1 1 calc GR . . . .
C124 C 1.1619(3) 0.83286(19) 0.6192(2) 0.0437(12) Uani 1 1 d . . . . .
C125 C 1.2299(3) 0.8251(2) 0.6235(2) 0.0459(13) Uani 1 1 d . . . . .
H125 H 1.237886 0.798402 0.636619 0.055 Uiso 1 1 calc R . . . .
C126 C 1.2861(3) 0.8567(2) 0.6084(2) 0.0519(14) Uani 1 1 d . . . . .
C127 C 1.2740(3) 0.8951(2) 0.5900(2) 0.0501(14) Uani 1 1 d . . . . .
H127 H 1.313006 0.917352 0.581011 0.060 Uiso 1 1 calc R . . . .
C128 C 1.2048(3) 0.9029(2) 0.5839(2) 0.0450(13) Uani 1 1 d . . . . .
C129 C 1.1510(3) 0.8704(2) 0.5990(2) 0.0462(13) Uani 1 1 d . . . . .
H129 H 1.104011 0.874284 0.595122 0.055 Uiso 1 1 calc R . . . .
C130 C 1.3609(3) 0.8465(3) 0.6137(3) 0.0650(18) Uani 1 1 d . . . . .
C131 C 1.3521(4) 0.7926(3) 0.5787(4) 0.103(4) Uani 1 1 d . . . . .
H13A H 1.325710 0.765533 0.592112 0.155 Uiso 1 1 calc GR . . . .
H13B H 1.399656 0.788348 0.574746 0.155 Uiso 1 1 calc GR . . . .
H13C H 1.325173 0.789512 0.546957 0.155 Uiso 1 1 calc GR . . . .
C132 C 1.3835(4) 0.8446(4) 0.6662(3) 0.084(2) Uani 1 1 d . . . . .
H13D H 1.383575 0.877096 0.689579 0.125 Uiso 1 1 calc GR . . . .
H13E H 1.431920 0.840408 0.669844 0.125 Uiso 1 1 calc GR . . . .
H13F H 1.349337 0.815124 0.672439 0.125 Uiso 1 1 calc GR . . . .
C133 C 1.4187(4) 0.8873(4) 0.6010(4) 0.093(3) Uani 1 1 d . . . . .
H13G H 1.403821 0.888271 0.567792 0.140 Uiso 1 1 calc GR . . . .
H13H H 1.464095 0.878285 0.603034 0.140 Uiso 1 1 calc GR . . . .
H13I H 1.425519 0.921500 0.623974 0.140 Uiso 1 1 calc GR . . . .
C134 C 1.1902(3) 0.9450(2) 0.5631(3) 0.0562(15) Uani 1 1 d . . . . .
C135 C 1.2583(4) 0.9810(3) 0.5540(3) 0.071(2) Uani 1 1 d . . . . .
H13J H 1.293553 0.996239 0.584292 0.106 Uiso 1 1 calc GR . . . .
H13K H 1.246025 1.008867 0.542862 0.106 Uiso 1 1 calc GR . . . .
H13L H 1.278802 0.960920 0.528974 0.106 Uiso 1 1 calc GR . . . .
C136 C 1.1547(3) 0.9787(2) 0.5987(3) 0.0612(17) Uani 1 1 d . . . . .
H13M H 1.109548 0.956598 0.603547 0.092 Uiso 1 1 calc GR . . . .
H13N H 1.144764 1.005727 0.585044 0.092 Uiso 1 1 calc GR . . . .
H13O H 1.187456 0.995142 0.630073 0.092 Uiso 1 1 calc GR . . . .
C137 C 1.1367(4) 0.9189(3) 0.5138(3) 0.0701(19) Uani 1 1 d . . . . .
H13P H 1.159373 0.899097 0.490078 0.105 Uiso 1 1 calc GR . . . .
H13Q H 1.123946 0.945849 0.501318 0.105 Uiso 1 1 calc GR . . . .
H13R H 1.093002 0.895292 0.518886 0.105 Uiso 1 1 calc GR . . . .
C138 C 1.0018(3) 0.6080(2) 0.34392(19) 0.0401(11) Uani 1 1 d . . . . .
C139 C 1.0661(3) 0.5962(2) 0.3350(2) 0.0497(14) Uani 1 1 d . . . . .
C140 C 1.1102(4) 0.6233(3) 0.3107(3) 0.079(2) Uani 1 1 d . . . . .
H140 H 1.154456 0.616135 0.306113 0.095 Uiso 1 1 calc R . . . .
C141 C 1.0921(5) 0.6621(4) 0.2920(4) 0.087(3) Uani 1 1 d . . . . .
C142 C 1.0296(5) 0.6747(3) 0.3026(3) 0.081(2) Uani 1 1 d . . . . .
H142 H 1.017711 0.702051 0.292416 0.097 Uiso 1 1 calc R . . . .
C143 C 0.9845(3) 0.6477(2) 0.3281(2) 0.0494(13) Uani 1 1 d . . . . .
C144 C 1.0850(3) 0.5527(3) 0.3502(3) 0.0557(15) Uani 1 1 d . . . . .
H14A H 1.067578 0.550365 0.380593 0.084 Uiso 1 1 calc GR . . . .
H14B H 1.137364 0.559405 0.355240 0.084 Uiso 1 1 calc GR . . . .
H14C H 1.062265 0.519777 0.324650 0.084 Uiso 1 1 calc GR . . . .
C145 C 1.1368(6) 0.6892(5) 0.2584(5) 0.126(4) Uani 1 1 d . U . . .
H14D H 1.186585 0.706283 0.275358 0.188 Uiso 1 1 calc GR . . . .
H14E H 1.115548 0.715218 0.250607 0.188 Uiso 1 1 calc GR . . . .
H14F H 1.136207 0.663002 0.228223 0.188 Uiso 1 1 calc GR . . . .
C146 C 0.9179(3) 0.6626(3) 0.3381(2) 0.0538(14) Uani 1 1 d . . . . .
H14G H 0.877023 0.631086 0.330977 0.081 Uiso 1 1 calc GR . . . .
H14H H 0.908336 0.684192 0.317439 0.081 Uiso 1 1 calc GR . . . .
H14I H 0.924714 0.682319 0.372474 0.081 Uiso 1 1 calc GR . . . .
C147 C 0.7681(4) 0.4021(3) 0.0669(2) 0.0609(17) Uani 1 1 d . . . . .
C148 C 0.7918(4) 0.4548(3) 0.0691(2) 0.0640(18) Uani 1 1 d . . . . .
H148 H 0.776038 0.479284 0.091605 0.077 Uiso 1 1 calc R . . . .
C149 C 0.8379(4) 0.4720(3) 0.0389(2) 0.0652(18) Uani 1 1 d . . . . .
C150 C 0.8576(5) 0.4338(4) 0.0051(3) 0.079(2) Uani 1 1 d . . . . .
H150 H 0.888143 0.444921 -0.016327 0.095 Uiso 1 1 calc R . . . .
C151 C 0.8356(5) 0.3825(4) 0.0013(3) 0.078(2) Uani 1 1 d . . . . .
C152 C 0.7899(5) 0.3670(3) 0.0331(2) 0.074(2) Uani 1 1 d . . . . .
H152 H 0.773451 0.331040 0.031161 0.089 Uiso 1 1 calc R . . . .
C153 C 0.8645(5) 0.5290(4) 0.0417(3) 0.075(2) Uani 1 1 d . . . . .
C154 C 0.8124(8) 0.5569(6) 0.0648(6) 0.165(6) Uani 1 1 d . U . . .
H15A H 0.765348 0.543481 0.043385 0.248 Uiso 1 1 calc R . . . .
H15B H 0.807140 0.550528 0.096503 0.248 Uiso 1 1 calc R . . . .
H15C H 0.831518 0.594397 0.069395 0.248 Uiso 1 1 calc R . . . .
C155 C 0.9254(9) 0.5543(7) 0.0782(6) 0.190(7) Uani 1 1 d . U . . .
H15D H 0.920860 0.538985 0.105399 0.285 Uiso 1 1 calc GR . . . .
H15E H 0.929219 0.591439 0.089782 0.285 Uiso 1 1 calc GR . . . .
H15F H 0.968560 0.550205 0.064968 0.285 Uiso 1 1 calc GR . . . .
C156 C 0.8568(8) 0.5374(6) -0.0075(5) 0.155(5) Uani 1 1 d . U . . .
H15G H 0.903689 0.543642 -0.018052 0.233 Uiso 1 1 calc GR . . . .
H15H H 0.839058 0.567670 -0.005976 0.233 Uiso 1 1 calc GR . . . .
H15I H 0.822511 0.506445 -0.030705 0.233 Uiso 1 1 calc GR . . . .
C157 C 0.8579(7) 0.3405(5) -0.0358(3) 0.102(3) Uani 1 1 d . U . . .
C158 C 0.8710(6) 0.3576(5) -0.0813(3) 0.107(3) Uani 1 1 d . U . . .
H15J H 0.827512 0.363700 -0.095554 0.160 Uiso 1 1 calc GR . . . .
H15K H 0.882979 0.330188 -0.105003 0.160 Uiso 1 1 calc GR . . . .
H15L H 0.911110 0.389748 -0.072565 0.160 Uiso 1 1 calc GR . . . .
C159 C 0.9286(8) 0.3372(7) -0.0105(5) 0.165(6) Uani 1 1 d . U . . .
H15M H 0.959701 0.372374 0.006790 0.247 Uiso 1 1 calc GR . . . .
H15N H 0.952981 0.320131 -0.034961 0.247 Uiso 1 1 calc GR . . . .
H15O H 0.918371 0.316931 0.012752 0.247 Uiso 1 1 calc GR . . . .
C160 C 0.8042(8) 0.2911(6) -0.0512(5) 0.165(6) Uani 1 1 d . U . . .
H16A H 0.807914 0.272431 -0.026793 0.247 Uiso 1 1 calc GR . . . .
H16B H 0.811334 0.270731 -0.082511 0.247 Uiso 1 1 calc GR . . . .
H16C H 0.756340 0.296295 -0.055024 0.247 Uiso 1 1 calc GR . . . .
Ni4 Ni 0.63829(4) 0.73070(3) 0.36571(3) 0.02957(17) Uani 1 1 d . . . . .
Ni5 Ni 0.500000 0.500000 0.500000 0.0233(2) Uani 1 2 d S T P . .
N15 N 0.6976(2) 0.80330(17) 0.38798(15) 0.0363(9) Uani 1 1 d . . . . .
N16 N 0.6432(2) 0.72765(15) 0.43325(13) 0.0310(8) Uani 1 1 d . . . . .
N17 N 0.55404(18) 0.57326(14) 0.52047(13) 0.0257(7) Uani 1 1 d . . . . .
N18 N 0.49062(19) 0.50564(15) 0.43353(13) 0.0281(8) Uani 1 1 d . . . . .
N19 N 0.5813(2) 0.65753(16) 0.34345(13) 0.0326(8) Uani 1 1 d . . . . .
N20 N 0.6321(2) 0.73429(17) 0.29845(15) 0.0387(9) Uani 1 1 d . . . . .
N21 N 0.55464(18) 0.59580(14) 0.44452(13) 0.0256(7) Uani 1 1 d . . . . .
C1AA C 0.5776(2) 0.63523(18) 0.42138(15) 0.0266(9) Uani 1 1 d . . . . .
C1EA C 0.6647(3) 0.7752(2) 0.28259(19) 0.0420(12) Uani 1 1 d . . . . .
C3CA C 0.5467(2) 0.53538(18) 0.60884(15) 0.0292(9) Uani 1 1 d . . . . .
C4AA C 0.5211(3) 0.57365(19) 0.34199(17) 0.0335(10) Uani 1 1 d . . . . .
C5AA C 0.5704(2) 0.60658(18) 0.49453(15) 0.0275(9) Uani 1 1 d . . . . .
C6BA C 0.5785(2) 0.58635(19) 0.61008(16) 0.0293(9) Uani 1 1 d . . . . .
C9AA C 0.5153(2) 0.54579(18) 0.41687(16) 0.0290(9) Uani 1 1 d . . . . .
C161 C 0.7081(3) 0.8229(2) 0.30999(19) 0.0395(11) Uani 1 1 d . . . . .
C162 C 0.7234(3) 0.83498(18) 0.36006(19) 0.0368(11) Uani 1 1 d . . . . .
C163 C 0.7702(3) 0.8847(2) 0.3908(2) 0.0475(13) Uani 1 1 d . . . . .
H163 H 0.795954 0.912712 0.379997 0.057 Uiso 1 1 calc R . . . .
C164 C 0.7704(3) 0.8839(2) 0.4364(2) 0.0445(12) Uani 1 1 d . . . . .
H164 H 0.795500 0.911633 0.464494 0.053 Uiso 1 1 calc R . . . .
C165 C 0.7260(3) 0.83371(19) 0.43628(18) 0.0355(10) Uani 1 1 d . . . . .
C166 C 0.7143(3) 0.81868(19) 0.47777(18) 0.0342(10) Uani 1 1 d . . . . .
C167 C 0.6759(2) 0.76817(18) 0.47606(17) 0.0305(9) Uani 1 1 d . . . . .
C168 C 0.6668(2) 0.75095(19) 0.51709(17) 0.0334(10) Uani 1 1 d . . . . .
H168 H 0.683240 0.771453 0.550055 0.040 Uiso 1 1 calc R . . . .
C169 C 0.6295(2) 0.69867(19) 0.50117(17) 0.0312(10) Uani 1 1 d . . . . .
C170 C 0.6062(2) 0.65876(18) 0.52335(16) 0.0288(9) Uani 1 1 d . . . . .
C171 C 0.6117(2) 0.65614(18) 0.57074(15) 0.0284(9) Uani 1 1 d . . . . .
H171 H 0.632832 0.684496 0.599170 0.034 Uiso 1 1 calc R . . . .
C172 C 0.5807(2) 0.60452(18) 0.56949(15) 0.0271(9) Uani 1 1 d . . . . .
C173 C 0.4573(3) 0.48307(19) 0.34991(16) 0.0341(10) Uani 1 1 d . . . . .
H173 H 0.436271 0.463301 0.317244 0.041 Uiso 1 1 calc R . . . .
C174 C 0.4969(2) 0.53462(19) 0.36508(16) 0.0324(10) Uani 1 1 d . . . . .
C176 C 0.5131(3) 0.5755(2) 0.29508(17) 0.0377(11) Uani 1 1 d . . . . .
H176 H 0.487484 0.547782 0.267123 0.045 Uiso 1 1 calc R . . . .
C177 C 0.5509(3) 0.62745(19) 0.29603(17) 0.0351(10) Uani 1 1 d . . . . .
C178 C 0.5557(3) 0.6445(2) 0.25440(17) 0.0372(11) Uani 1 1 d . . . . .
C179 C 0.5936(3) 0.6937(2) 0.25652(19) 0.0430(12) Uani 1 1 d . . . . .
C180 C 0.6032(4) 0.7121(3) 0.2143(2) 0.0574(16) Uani 1 1 d . . . . .
H180 H 0.582388 0.692881 0.181449 0.069 Uiso 1 1 calc R . . . .
C181 C 0.6468(4) 0.7613(3) 0.2295(2) 0.0578(16) Uani 1 1 d . . . . .
H181 H 0.662952 0.783011 0.209552 0.069 Uiso 1 1 calc R . . . .
C183 C 0.6161(2) 0.68593(18) 0.44965(16) 0.0294(9) Uani 1 1 d . . . . .
C184 C 0.5621(2) 0.62416(19) 0.37114(16) 0.0305(9) Uani 1 1 d . . . . .
C185 C 0.7385(3) 0.8647(2) 0.28685(19) 0.0428(12) Uani 1 1 d . . . . .
C186 C 0.6974(3) 0.8961(2) 0.2764(2) 0.0461(12) Uani 1 1 d . . . . .
H186 H 0.649592 0.889761 0.282956 0.055 Uiso 1 1 calc R . . . .
C187 C 0.7245(3) 0.9362(2) 0.2568(2) 0.0450(12) Uani 1 1 d . . . . .
C188 C 0.7953(3) 0.9458(2) 0.24923(19) 0.0453(12) Uani 1 1 d . . . . .
H188 H 0.815285 0.974421 0.237260 0.054 Uiso 1 1 calc R . . . .
C189 C 0.8377(3) 0.9153(2) 0.25844(19) 0.0428(12) Uani 1 1 d . . . . .
C190 C 0.8086(3) 0.8747(2) 0.27760(18) 0.0418(11) Uani 1 1 d . . . . .
H190 H 0.837134 0.853431 0.284472 0.050 Uiso 1 1 calc R . . . .
C191 C 0.6767(4) 0.9706(3) 0.2456(3) 0.0592(16) Uani 1 1 d . . . . .
C192 C 0.6739(8) 1.0075(5) 0.2924(4) 0.154(6) Uani 1 1 d . . . . .
H19A H 0.635677 0.990369 0.307677 0.231 Uiso 1 1 calc GR . . . .
H19B H 0.663929 1.038326 0.286040 0.231 Uiso 1 1 calc GR . . . .
H19C H 0.720278 1.018006 0.314326 0.231 Uiso 1 1 calc GR . . . .
C193 C 0.6047(4) 0.9359(3) 0.2157(4) 0.103(4) Uani 1 1 d . . . . .
H19D H 0.612145 0.914669 0.184974 0.155 Uiso 1 1 calc GR . . . .
H19E H 0.574572 0.957479 0.208852 0.155 Uiso 1 1 calc GR . . . .
H19F H 0.580602 0.913012 0.234019 0.155 Uiso 1 1 calc GR . . . .
C194 C 0.7085(5) 1.0062(3) 0.2165(3) 0.085(2) Uani 1 1 d . . . . .
H19G H 0.751774 1.032979 0.236406 0.127 Uiso 1 1 calc GR . . . .
H19H H 0.673175 1.022861 0.206713 0.127 Uiso 1 1 calc GR . . . .
H19I H 0.721401 0.985939 0.187357 0.127 Uiso 1 1 calc GR . . . .
C195 C 0.9162(3) 0.9266(3) 0.2499(2) 0.0587(16) Uani 1 1 d . . . . .
C196 C 0.9659(4) 0.9396(4) 0.2983(3) 0.079(2) Uani 1 1 d . . . . .
H19J H 0.959834 0.970361 0.321006 0.118 Uiso 1 1 calc GR . . . .
H19K H 1.016033 0.946684 0.293115 0.118 Uiso 1 1 calc GR . . . .
H19L H 0.953983 0.909977 0.311898 0.118 Uiso 1 1 calc GR . . . .
C197 C 0.9249(4) 0.8773(3) 0.2172(3) 0.075(2) Uani 1 1 d . . . . .
H19M H 0.910029 0.848707 0.231807 0.113 Uiso 1 1 calc GR . . . .
H19N H 0.975467 0.882753 0.213430 0.113 Uiso 1 1 calc GR . . . .
H19O H 0.894813 0.868422 0.185130 0.113 Uiso 1 1 calc GR . . . .
C198 C 0.9376(4) 0.9686(4) 0.2268(3) 0.086(3) Uani 1 1 d . . . . .
H19P H 0.913479 0.956424 0.192671 0.129 Uiso 1 1 calc GR . . . .
H19Q H 0.989889 0.978484 0.228256 0.129 Uiso 1 1 calc GR . . . .
H19R H 0.923636 0.998804 0.244061 0.129 Uiso 1 1 calc GR . . . .
C199 C 0.7487(3) 0.8573(2) 0.52573(19) 0.0391(11) Uani 1 1 d . . . . .
C200 C 0.7303(4) 0.9032(2) 0.5420(2) 0.0535(15) Uani 1 1 d . . . . .
H200 H 0.693777 0.909593 0.522150 0.064 Uiso 1 1 calc R . . . .
C201 C 0.7636(4) 0.9400(3) 0.5864(2) 0.067(2) Uani 1 1 d . . . . .
C202 C 0.8157(4) 0.9303(3) 0.6142(2) 0.069(2) Uani 1 1 d . . . . .
H202 H 0.840185 0.956020 0.643789 0.082 Uiso 1 1 calc R . . . .
C203 C 0.8353(3) 0.8844(3) 0.6014(2) 0.0619(19) Uani 1 1 d . . . . .
C204 C 0.8015(3) 0.8484(2) 0.5555(2) 0.0459(13) Uani 1 1 d . . . . .
H204 H 0.815264 0.817578 0.544927 0.055 Uiso 1 1 calc R . . . .
C205 C 0.7446(6) 0.9910(3) 0.6029(3) 0.087(3) Uani 1 1 d D . . . .
C206 C 0.7277(7) 1.0006(4) 0.6544(3) 0.112(3) Uani 1 1 d D U . . .
H20A H 0.681148 0.976209 0.654182 0.167 Uiso 1 1 calc GR . . . .
H20B H 0.725450 1.036422 0.666245 0.167 Uiso 1 1 calc GR . . . .
H20C H 0.765447 0.995330 0.675974 0.167 Uiso 1 1 calc GR . . . .
C207 C 0.8055(7) 1.0364(4) 0.6001(5) 0.128(4) Uani 1 1 d D U . . .
H20D H 0.851345 1.033948 0.615068 0.191 Uiso 1 1 calc GR . . . .
H20E H 0.797760 1.069185 0.617606 0.191 Uiso 1 1 calc GR . . . .
H20F H 0.806668 1.035331 0.565927 0.191 Uiso 1 1 calc GR . . . .
C208 C 0.6750(7) 0.9904(5) 0.5720(4) 0.130(4) Uani 1 1 d D U . . .
H20G H 0.682824 0.988789 0.538561 0.196 Uiso 1 1 calc GR . . . .
H20H H 0.661992 1.022100 0.586077 0.196 Uiso 1 1 calc GR . . . .
H20I H 0.635877 0.959802 0.571597 0.196 Uiso 1 1 calc GR . . . .
C209 C 0.8953(3) 0.8725(3) 0.6336(3) 0.071(2) Uani 1 1 d . U . . .
C210 C 0.8996(7) 0.9010(6) 0.6863(4) 0.137(5) Uani 1 1 d . U . . .
H21A H 0.909843 0.938393 0.690013 0.206 Uiso 1 1 calc GR . . . .
H21B H 0.938211 0.894910 0.706454 0.206 Uiso 1 1 calc GR . . . .
H21C H 0.853649 0.888158 0.696574 0.206 Uiso 1 1 calc GR . . . .
C211 C 0.9635(5) 0.8879(5) 0.6179(4) 0.115(4) Uani 1 1 d . U . . .
H21D H 0.959192 0.868820 0.583613 0.173 Uiso 1 1 calc GR . . . .
H21E H 1.000349 0.879878 0.637858 0.173 Uiso 1 1 calc GR . . . .
H21F H 0.977296 0.925396 0.621572 0.173 Uiso 1 1 calc GR . . . .
C212 C 0.8742(6) 0.8200(5) 0.6331(5) 0.139(5) Uani 1 1 d . U . . .
H21G H 0.823693 0.803919 0.617457 0.208 Uiso 1 1 calc GR . . . .
H21H H 0.879910 0.817701 0.666670 0.208 Uiso 1 1 calc GR . . . .
H21I H 0.904410 0.801713 0.614939 0.208 Uiso 1 1 calc GR . . . .
C213 C 0.6130(2) 0.62543(18) 0.65898(16) 0.0304(9) Uani 1 1 d . . . . .
C214 C 0.5697(3) 0.6435(2) 0.69078(17) 0.0360(10) Uani 1 1 d . . . . .
C215 C 0.6036(3) 0.6803(2) 0.73557(18) 0.0436(12) Uani 1 1 d . . . . .
H215 H 0.574913 0.692255 0.758094 0.052 Uiso 1 1 calc R . . . .
C216 C 0.6781(3) 0.6998(2) 0.74770(19) 0.0471(13) Uani 1 1 d . . . . .
C217 C 0.7196(3) 0.6808(2) 0.71565(19) 0.0415(12) Uani 1 1 d . . . . .
H217 H 0.770615 0.692917 0.724185 0.050 Uiso 1 1 calc R . . . .
C218 C 0.6873(3) 0.64402(19) 0.67079(18) 0.0369(10) Uani 1 1 d . . . . .
C219 C 0.4894(3) 0.6259(2) 0.6792(2) 0.0475(13) Uani 1 1 d . . . . .
H21J H 0.473509 0.632361 0.648554 0.071 Uiso 1 1 calc GR . . . .
H21K H 0.470196 0.645357 0.705553 0.071 Uiso 1 1 calc GR . . . .
H21L H 0.471799 0.588613 0.676058 0.071 Uiso 1 1 calc GR . . . .
C220 C 0.7131(4) 0.7421(3) 0.7956(2) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.713035 0.776154 0.791716 0.103 Uiso 1 1 calc GR . . . .
H22B H 0.762851 0.741981 0.804628 0.103 Uiso 1 1 calc GR . . . .
H22C H 0.685948 0.735132 0.821342 0.103 Uiso 1 1 calc GR . . . .
C221 C 0.7357(3) 0.6248(2) 0.6376(2) 0.0484(13) Uani 1 1 d . . . . .
H22D H 0.720366 0.586612 0.627219 0.073 Uiso 1 1 calc GR . . . .
H22E H 0.785514 0.637547 0.655135 0.073 Uiso 1 1 calc GR . . . .
H22F H 0.732723 0.637719 0.608966 0.073 Uiso 1 1 calc GR . . . .
C222 C 0.5222(3) 0.6070(2) 0.20573(18) 0.0416(12) Uani 1 1 d . . . . .
C223 C 0.5487(3) 0.5656(2) 0.18622(19) 0.0419(12) Uani 1 1 d . . . . .
H223 H 0.586966 0.560201 0.205425 0.050 Uiso 1 1 calc R . . . .
C224 C 0.5215(3) 0.5324(3) 0.1404(2) 0.0519(14) Uani 1 1 d . . . . .
C225 C 0.4643(4) 0.5411(3) 0.1133(2) 0.0569(16) Uani 1 1 d . . . . .
H225 H 0.445076 0.518679 0.081259 0.068 Uiso 1 1 calc R . . . .
C226 C 0.4346(4) 0.5809(3) 0.1311(2) 0.0557(15) Uani 1 1 d . . . . .
C227 C 0.4637(3) 0.6139(2) 0.17858(17) 0.0429(12) Uani 1 1 d . . . . .
H227 H 0.443632 0.640851 0.192259 0.051 Uiso 1 1 calc R . . . .
C228 C 0.5523(4) 0.4869(3) 0.1205(3) 0.0650(18) Uani 1 1 d . . . . .
C229 C 0.6268(5) 0.5057(5) 0.1204(5) 0.125(4) Uani 1 1 d . U . . .
H22G H 0.636688 0.537973 0.110739 0.187 Uiso 1 1 calc GR . . . .
H22H H 0.641687 0.479531 0.097187 0.187 Uiso 1 1 calc GR . . . .
H22I H 0.653827 0.512590 0.153102 0.187 Uiso 1 1 calc GR . . . .
C230 C 0.5367(8) 0.4499(5) 0.1483(5) 0.142(5) Uani 1 1 d . U . . .
H23A H 0.548585 0.468448 0.183161 0.214 Uiso 1 1 calc GR . . . .
H23B H 0.565496 0.425656 0.140826 0.214 Uiso 1 1 calc GR . . . .
H23C H 0.485404 0.430420 0.139717 0.214 Uiso 1 1 calc GR . . . .
C231 C 0.5202(8) 0.4589(6) 0.0685(5) 0.153(5) Uani 1 1 d . U . . .
H23D H 0.471486 0.436437 0.066525 0.230 Uiso 1 1 calc GR . . . .
H23E H 0.550026 0.437558 0.054327 0.230 Uiso 1 1 calc GR . . . .
H23F H 0.517910 0.484286 0.050476 0.230 Uiso 1 1 calc GR . . . .
C232 C 0.3728(4) 0.5929(3) 0.1016(2) 0.068(2) Uani 1 1 d . . . . .
C233 C 0.3520(5) 0.5561(4) 0.0494(2) 0.086(3) Uani 1 1 d . . . . .
H23G H 0.393347 0.561828 0.032574 0.130 Uiso 1 1 calc GR . . . .
H23H H 0.311728 0.563079 0.031761 0.130 Uiso 1 1 calc GR . . . .
H23I H 0.337568 0.519878 0.050526 0.130 Uiso 1 1 calc GR . . . .
C234 C 0.3073(4) 0.5853(4) 0.1258(3) 0.086(3) Uani 1 1 d . . . . .
H23J H 0.294880 0.550623 0.130910 0.128 Uiso 1 1 calc GR . . . .
H23K H 0.266725 0.588434 0.105033 0.128 Uiso 1 1 calc GR . . . .
H23L H 0.317683 0.611895 0.157374 0.128 Uiso 1 1 calc GR . . . .
C235 C 0.3962(5) 0.6474(3) 0.0998(2) 0.082(2) Uani 1 1 d . . . . .
H23M H 0.410154 0.670837 0.133105 0.123 Uiso 1 1 calc GR . . . .
H23N H 0.356488 0.655102 0.082384 0.123 Uiso 1 1 calc GR . . . .
H23O H 0.437441 0.652354 0.082838 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.938(5) . ?
Ni1 N2 1.901(5) . ?
Ni1 N3 1.929(5) . ?
Ni1 N4 1.923(5) . ?
Ni2 N5 1.932(4) . ?
Ni2 N6 1.933(3) . ?
Ni2 N7 1.912(4) . ?
Ni2 N8 1.939(3) . ?
Ni3 N9 1.916(4) . ?
Ni3 N10 1.921(4) . ?
Ni3 N11 1.909(5) . ?
Ni3 N12 1.930(4) . ?
N1 C17 1.374(9) . ?
N1 C20 1.362(8) . ?
N2 C2 1.412(8) . ?
N2 C5 1.359(10) . ?
N3 C7 1.372(8) . ?
N3 C10 1.382(7) . ?
N4 C12 1.389(7) . ?
N4 C15 1.378(8) . ?
N5 C23 1.387(6) . ?
N5 C38 1.343(6) . ?
N6 C25 1.390(6) . ?
N6 C28 1.348(6) . ?
N7 C29 1.351(6) . ?
N7 C32 1.411(6) . ?
N8 C34 1.397(6) . ?
N8 C37 1.339(6) . ?
N9 C41 1.379(7) . ?
N9 C58 1.386(6) . ?
N10 C43 1.373(8) . ?
N10 C46 1.380(7) . ?
N11 C48 1.389(7) . ?
N11 C51 1.410(7) . ?
N12 C53 1.365(6) . ?
N12 C56 1.375(6) . ?
N13 C11 1.411(6) . ?
N13 C37 1.402(6) . ?
N13 C38 1.361(6) . ?
N14 C28 1.381(6) . ?
N14 C29 1.378(6) . ?
N14 C57 1.439(6) . ?
C1 C2 1.408(13) . ?
C1 C20 1.384(12) . ?
C1 C59 1.510(9) . ?
C2 C3 1.423(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.342(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.457(8) . ?
C5 C6 1.400(10) . ?
C6 C7 1.417(8) . ?
C6 C73 1.484(10) . ?
C7 C8 1.405(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(7) . ?
C9 C10 1.417(8) . ?
C9 C21 1.427(7) . ?
C10 C11 1.386(8) . ?
C11 C12 1.387(8) . ?
C12 C13 1.438(8) . ?
C13 C14 1.353(7) . ?
C13 C36 1.423(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.455(8) . ?
C15 C16 1.382(8) . ?
C16 C17 1.340(10) . ?
C16 C147 1.527(9) . ?
C17 C18 1.452(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.313(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.432(11) . ?
C21 C22 1.369(7) . ?
C21 C38 1.417(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.420(6) . ?
C23 C24 1.410(6) . ?
C24 C25 1.375(7) . ?
C24 C87 1.483(7) . ?
C25 C26 1.425(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C27 C28 1.414(7) . ?
C27 C39 1.432(7) . ?
C29 C30 1.426(6) . ?
C30 C31 1.366(6) . ?
C30 C55 1.430(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.415(7) . ?
C32 C33 1.374(7) . ?
C33 C34 1.384(7) . ?
C33 C138 1.494(7) . ?
C34 C35 1.427(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(7) . ?
C36 C37 1.400(7) . ?
C39 C40 1.367(7) . ?
C39 C58 1.418(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(7) . ?
C41 C42 1.404(7) . ?
C42 C43 1.382(8) . ?
C42 C96 1.480(8) . ?
C43 C44 1.453(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.342(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.443(9) . ?
C46 C47 1.386(9) . ?
C47 C48 1.355(9) . ?
C47 C110 1.484(7) . ?
C48 C49 1.430(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.427(8) . ?
C51 C52 1.365(8) . ?
C52 C53 1.417(7) . ?
C52 C124 1.499(7) . ?
C53 C54 1.427(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(7) . ?
C55 C56 1.404(7) . ?
C56 C57 1.391(7) . ?
C57 C58 1.361(7) . ?
C59 C60 1.490(13) . ?
C59 C64 1.325(12) . ?
C60 H60 0.9500 . ?
C60 C61 1.367(11) . ?
C61 C62 1.366(13) . ?
C61 C65 1.467(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.477(14) . ?
C63 C64 1.416(10) . ?
C63 C69 1.435(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.549(15) . ?
C65 C67 1.497(15) . ?
C65 C68 1.504(18) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.594(18) . ?
C69 C71 1.577(18) . ?
C69 C72 1.466(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.396(10) . ?
C73 C78 1.395(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.409(11) . ?
C75 C76 1.418(9) . ?
C75 C79 1.524(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(8) . ?
C77 C78 1.370(9) . ?
C77 C83 1.547(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.456(13) . ?
C79 C81 1.470(14) . ?
C79 C82 1.551(18) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.552(8) . ?
C83 C85 1.502(10) . ?
C83 C86 1.533(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.403(7) . ?
C87 C92 1.414(7) . ?
C88 C89 1.383(9) . ?
C88 C93 1.525(9) . ?
C89 H89 0.9500 . ?
C89 C90 1.379(11) . ?
C90 C91 1.389(10) . ?
C90 C94 1.500(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.375(8) . ?
C92 C95 1.489(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.390(7) . ?
C96 C101 1.402(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.370(9) . ?
C98 C99 1.418(9) . ?
C98 C102 1.548(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.391(8) . ?
C100 C101 1.400(9) . ?
C100 C106 1.552(9) . ?
C101 H101 0.9500 . ?
C102 C103 1.426(15) . ?
C102 C104 1.526(13) . ?
C102 C105 1.487(11) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 C107 1.466(12) . ?
C106 C108 1.551(12) . ?
C106 C109 1.517(9) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C109 H10P 0.9800 . ?
C109 H10Q 0.9800 . ?
C109 H10R 0.9800 . ?
C110 C111 1.400(9) . ?
C110 C115 1.387(9) . ?
C111 H111 0.9500 . ?
C111 C112 1.373(8) . ?
C112 C113 1.374(10) . ?
C112 C116 1.543(10) . ?
C113 H113 0.9500 . ?
C113 C114 1.368(11) . ?
C114 C115 1.397(9) . ?
C114 C120 1.559(11) . ?
C115 H115 0.9500 . ?
C116 C117 1.436(14) . ?
C116 C118 1.511(12) . ?
C116 C119 1.592(17) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C120 C121 1.487(13) . ?
C120 C122 1.568(17) . ?
C120 C123 1.517(14) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 C125 1.397(8) . ?
C124 C129 1.362(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.393(8) . ?
C126 C127 1.364(9) . ?
C126 C130 1.557(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.423(8) . ?
C128 C129 1.381(8) . ?
C128 C134 1.511(9) . ?
C129 H129 0.9500 . ?
C130 C131 1.536(10) . ?
C130 C132 1.549(12) . ?
C130 C133 1.520(11) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C135 1.531(8) . ?
C134 C136 1.550(9) . ?
C134 C137 1.560(10) . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 C139 1.409(8) . ?
C138 C143 1.393(9) . ?
C139 C140 1.354(9) . ?
C139 C144 1.498(9) . ?
C140 H140 0.9500 . ?
C140 C141 1.421(12) . ?
C141 C142 1.396(11) . ?
C141 C145 1.563(10) . ?
C142 H142 0.9500 . ?
C142 C143 1.391(9) . ?
C143 C146 1.496(8) . ?
C144 H14A 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C147 C148 1.396(11) . ?
C147 C152 1.379(9) . ?
C148 H148 0.9500 . ?
C148 C149 1.390(10) . ?
C149 C150 1.408(10) . ?
C149 C153 1.511(12) . ?
C150 H150 0.9500 . ?
C150 C151 1.350(13) . ?
C151 C152 1.405(10) . ?
C151 C157 1.554(10) . ?
C152 H152 0.9500 . ?
C153 C154 1.535(15) . ?
C153 C155 1.400(16) . ?
C153 C156 1.489(14) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 C158 1.519(13) . ?
C157 C159 1.531(16) . ?
C157 C160 1.426(16) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
Ni4 N15 1.952(4) . ?
Ni4 N16 1.960(4) . ?
Ni4 N19 1.952(4) . ?
Ni4 N20 1.956(4) . ?
Ni5 N17 1.939(4) . ?
Ni5 N17 1.939(4) 2_666 ?
Ni5 N18 1.952(4) . ?
Ni5 N18 1.952(4) 2_666 ?
N15 C162 1.369(7) . ?
N15 C165 1.404(6) . ?
N16 C167 1.404(6) . ?
N16 C183 1.359(6) . ?
N17 C5AA 1.323(6) . ?
N17 C172 1.422(5) . ?
N18 C3CA 1.420(6) 2_666 ?
N18 C9AA 1.318(6) . ?
N19 C177 1.387(6) . ?
N19 C184 1.370(6) . ?
N20 C1EA 1.355(7) . ?
N20 C179 1.412(7) . ?
N21 C1AA 1.417(6) . ?
N21 C5AA 1.380(6) . ?
N21 C9AA 1.387(6) . ?
C1AA C183 1.402(6) . ?
C1AA C184 1.385(6) . ?
C1EA C161 1.364(8) . ?
C1EA C181 1.460(8) . ?
C3CA C6BA 1.378(7) . ?
C3CA C173 1.406(7) 2_666 ?
C4AA C174 1.411(7) . ?
C4AA C176 1.359(7) . ?
C4AA C184 1.417(7) . ?
C5AA C170 1.426(6) . ?
C6BA C172 1.382(7) . ?
C6BA C213 1.511(6) . ?
C9AA C174 1.432(6) . ?
C161 C162 1.378(8) . ?
C161 C185 1.499(7) . ?
C162 C163 1.447(7) . ?
C163 H163 0.9500 . ?
C163 C164 1.319(8) . ?
C164 H164 0.9500 . ?
C164 C165 1.434(7) . ?
C165 C166 1.380(7) . ?
C166 C167 1.394(7) . ?
C166 C199 1.487(7) . ?
C167 C168 1.390(7) . ?
C168 H168 0.9500 . ?
C168 C169 1.378(7) . ?
C169 C170 1.410(7) . ?
C169 C183 1.416(6) . ?
C170 C171 1.378(6) . ?
C171 H171 0.9500 . ?
C171 C172 1.392(7) . ?
C173 H173 0.9500 . ?
C173 C174 1.372(7) . ?
C176 H176 0.9500 . ?
C176 C177 1.430(7) . ?
C177 C178 1.395(7) . ?
C178 C179 1.359(8) . ?
C178 C222 1.487(7) . ?
C179 C180 1.441(8) . ?
C180 H180 0.9500 . ?
C180 C181 1.343(9) . ?
C181 H181 0.9500 . ?
C185 C186 1.392(8) . ?
C185 C190 1.389(8) . ?
C186 H186 0.9500 . ?
C186 C187 1.379(8) . ?
C187 C188 1.389(8) . ?
C187 C191 1.562(8) . ?
C188 H188 0.9500 . ?
C188 C189 1.377(8) . ?
C189 C190 1.392(8) . ?
C189 C195 1.541(8) . ?
C190 H190 0.9500 . ?
C191 C192 1.489(12) . ?
C191 C193 1.515(10) . ?
C191 C194 1.503(11) . ?
C192 H19A 0.9800 . ?
C192 H19B 0.9800 . ?
C192 H19C 0.9800 . ?
C193 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
C194 H19G 0.9800 . ?
C194 H19H 0.9800 . ?
C194 H19I 0.9800 . ?
C195 C196 1.522(9) . ?
C195 C197 1.515(11) . ?
C195 C198 1.468(10) . ?
C196 H19J 0.9800 . ?
C196 H19K 0.9800 . ?
C196 H19L 0.9800 . ?
C197 H19M 0.9800 . ?
C197 H19N 0.9800 . ?
C197 H19O 0.9800 . ?
C198 H19P 0.9800 . ?
C198 H19Q 0.9800 . ?
C198 H19R 0.9800 . ?
C199 C200 1.391(8) . ?
C199 C204 1.385(8) . ?
C200 H200 0.9500 . ?
C200 C201 1.392(9) . ?
C201 C202 1.354(12) . ?
C201 C205 1.527(11) . ?
C202 H202 0.9500 . ?
C202 C203 1.395(11) . ?
C203 C204 1.415(8) . ?
C203 C209 1.575(10) . ?
C204 H204 0.9500 . ?
C205 C206 1.524(10) . ?
C205 C207 1.515(11) . ?
C205 C208 1.543(12) . ?
C206 H20A 0.9800 . ?
C206 H20B 0.9800 . ?
C206 H20C 0.9800 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C209 C210 1.506(14) . ?
C209 C211 1.441(11) . ?
C209 C212 1.403(15) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C213 C214 1.395(6) . ?
C213 C218 1.383(7) . ?
C214 C215 1.403(7) . ?
C214 C219 1.492(7) . ?
C215 H215 0.9500 . ?
C215 C216 1.389(8) . ?
C216 C217 1.381(8) . ?
C216 C220 1.528(7) . ?
C217 H217 0.9500 . ?
C217 C218 1.398(7) . ?
C218 C221 1.507(7) . ?
C219 H21J 0.9800 . ?
C219 H21K 0.9800 . ?
C219 H21L 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C221 H22D 0.9800 . ?
C221 H22E 0.9800 . ?
C221 H22F 0.9800 . ?
C222 C223 1.393(8) . ?
C222 C227 1.401(8) . ?
C223 H223 0.9500 . ?
C223 C224 1.368(8) . ?
C224 C225 1.405(9) . ?
C224 C228 1.543(9) . ?
C225 H225 0.9500 . ?
C225 C226 1.387(10) . ?
C226 C227 1.408(8) . ?
C226 C232 1.560(9) . ?
C227 H227 0.9500 . ?
C228 C229 1.413(12) . ?
C228 C230 1.441(14) . ?
C228 C231 1.490(14) . ?
C229 H22G 0.9800 . ?
C229 H22H 0.9800 . ?
C229 H22I 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 H23D 0.9800 . ?
C231 H23E 0.9800 . ?
C231 H23F 0.9800 . ?
C232 C233 1.537(9) . ?
C232 C234 1.509(11) . ?
C232 C235 1.476(12) . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C234 H23J 0.9800 . ?
C234 H23K 0.9800 . ?
C234 H23L 0.9800 . ?
C235 H23M 0.9800 . ?
C235 H23N 0.9800 . ?
C235 H23O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 90.5(2) . . ?
N2 Ni1 N3 89.9(2) . . ?
N2 Ni1 N4 178.1(3) . . ?
N3 Ni1 N1 178.1(2) . . ?
N4 Ni1 N1 88.6(2) . . ?
N4 Ni1 N3 91.0(2) . . ?
N5 Ni2 N6 91.27(16) . . ?
N5 Ni2 N8 88.15(16) . . ?
N6 Ni2 N8 179.36(18) . . ?
N7 Ni2 N5 178.85(16) . . ?
N7 Ni2 N6 89.04(16) . . ?
N7 Ni2 N8 91.54(16) . . ?
N9 Ni3 N10 89.78(18) . . ?
N9 Ni3 N12 90.06(17) . . ?
N10 Ni3 N12 177.59(17) . . ?
N11 Ni3 N9 178.05(19) . . ?
N11 Ni3 N10 90.01(19) . . ?
N11 Ni3 N12 90.23(18) . . ?
C17 N1 Ni1 126.2(4) . . ?
C20 N1 Ni1 127.4(5) . . ?
C20 N1 C17 106.3(6) . . ?
C2 N2 Ni1 127.8(6) . . ?
C5 N2 Ni1 127.2(4) . . ?
C5 N2 C2 104.8(6) . . ?
C7 N3 Ni1 129.5(4) . . ?
C7 N3 C10 104.0(5) . . ?
C10 N3 Ni1 126.4(4) . . ?
C12 N4 Ni1 126.5(4) . . ?
C15 N4 Ni1 129.3(4) . . ?
C15 N4 C12 104.2(5) . . ?
C23 N5 Ni2 127.1(3) . . ?
C38 N5 Ni2 128.8(3) . . ?
C38 N5 C23 104.0(4) . . ?
C25 N6 Ni2 127.1(3) . . ?
C28 N6 Ni2 128.5(3) . . ?
C28 N6 C25 104.3(3) . . ?
C29 N7 Ni2 129.2(3) . . ?
C29 N7 C32 103.4(4) . . ?
C32 N7 Ni2 127.4(3) . . ?
C34 N8 Ni2 126.3(3) . . ?
C37 N8 Ni2 129.8(3) . . ?
C37 N8 C34 103.9(4) . . ?
C41 N9 Ni3 128.1(3) . . ?
C41 N9 C58 104.7(4) . . ?
C58 N9 Ni3 127.2(3) . . ?
C43 N10 Ni3 127.3(3) . . ?
C43 N10 C46 106.3(4) . . ?
C46 N10 Ni3 126.4(4) . . ?
C48 N11 Ni3 128.1(4) . . ?
C48 N11 C51 105.3(5) . . ?
C51 N11 Ni3 126.6(3) . . ?
C53 N12 Ni3 128.7(3) . . ?
C53 N12 C56 104.2(4) . . ?
C56 N12 Ni3 127.1(3) . . ?
C37 N13 C11 118.2(4) . . ?
C38 N13 C11 120.3(4) . . ?
C38 N13 C37 121.2(4) . . ?
C28 N14 C57 119.2(4) . . ?
C29 N14 C28 120.8(4) . . ?
C29 N14 C57 119.6(4) . . ?
C2 C1 C59 121.0(8) . . ?
C20 C1 C2 122.5(6) . . ?
C20 C1 C59 116.0(8) . . ?
N2 C2 C3 109.9(8) . . ?
C1 C2 N2 122.6(7) . . ?
C1 C2 C3 127.3(6) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 H3 126.0 . . ?
C3 C4 H4 126.8 . . ?
C3 C4 C5 106.4(8) . . ?
C5 C4 H4 126.8 . . ?
N2 C5 C4 110.8(7) . . ?
N2 C5 C6 127.6(6) . . ?
C6 C5 C4 121.4(7) . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 C73 120.9(6) . . ?
C7 C6 C73 118.0(6) . . ?
N3 C7 C6 122.4(6) . . ?
N3 C7 C8 112.0(5) . . ?
C8 C7 C6 124.9(6) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.4(5) . . ?
C9 C8 H8 126.8 . . ?
C8 C9 C10 106.4(5) . . ?
C8 C9 C21 136.5(6) . . ?
C10 C9 C21 116.9(5) . . ?
N3 C10 C9 111.0(5) . . ?
N3 C10 C11 126.5(5) . . ?
C11 C10 C9 122.2(5) . . ?
C10 C11 N13 118.7(5) . . ?
C10 C11 C12 121.0(5) . . ?
C12 C11 N13 120.0(5) . . ?
N4 C12 C13 111.2(5) . . ?
C11 C12 N4 125.8(5) . . ?
C11 C12 C13 122.3(5) . . ?
C14 C13 C12 107.1(5) . . ?
C14 C13 C36 137.2(6) . . ?
C36 C13 C12 115.7(5) . . ?
C13 C14 H14 126.9 . . ?
C13 C14 C15 106.2(5) . . ?
C15 C14 H14 126.9 . . ?
N4 C15 C14 111.2(5) . . ?
N4 C15 C16 122.3(6) . . ?
C16 C15 C14 126.3(6) . . ?
C15 C16 C147 119.9(6) . . ?
C17 C16 C15 123.8(6) . . ?
C17 C16 C147 116.2(5) . . ?
N1 C17 C18 109.5(6) . . ?
C16 C17 N1 125.7(6) . . ?
C16 C17 C18 124.2(7) . . ?
C17 C18 H18 127.1 . . ?
C19 C18 C17 105.9(7) . . ?
C19 C18 H18 127.1 . . ?
C18 C19 H19 125.3 . . ?
C18 C19 C20 109.5(7) . . ?
C20 C19 H19 125.3 . . ?
N1 C20 C1 125.2(7) . . ?
N1 C20 C19 108.8(7) . . ?
C1 C20 C19 125.9(7) . . ?
C22 C21 C9 134.2(5) . . ?
C22 C21 C38 106.3(4) . . ?
C38 C21 C9 119.4(5) . . ?
C21 C22 H22 127.2 . . ?
C21 C22 C23 105.7(4) . . ?
C23 C22 H22 127.2 . . ?
N5 C23 C22 111.4(4) . . ?
N5 C23 C24 125.3(4) . . ?
C24 C23 C22 122.8(4) . . ?
C23 C24 C87 117.2(4) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 C87 120.7(4) . . ?
N6 C25 C26 110.5(4) . . ?
C24 C25 N6 126.3(4) . . ?
C24 C25 C26 123.1(4) . . ?
C25 C26 H26 126.7 . . ?
C27 C26 C25 106.5(4) . . ?
C27 C26 H26 126.7 . . ?
C26 C27 C28 105.4(4) . . ?
C26 C27 C39 134.5(5) . . ?
C28 C27 C39 120.0(4) . . ?
N6 C28 N14 125.6(4) . . ?
N6 C28 C27 113.2(4) . . ?
N14 C28 C27 121.2(4) . . ?
N7 C29 N14 125.5(4) . . ?
N7 C29 C30 113.1(4) . . ?
N14 C29 C30 121.4(4) . . ?
C29 C30 C55 119.3(4) . . ?
C31 C30 C29 105.5(4) . . ?
C31 C30 C55 135.1(4) . . ?
C30 C31 H31 126.4 . . ?
C30 C31 C32 107.2(4) . . ?
C32 C31 H31 126.4 . . ?
N7 C32 C31 110.7(4) . . ?
C33 C32 N7 124.9(5) . . ?
C33 C32 C31 124.2(5) . . ?
C32 C33 C34 122.9(4) . . ?
C32 C33 C138 119.4(5) . . ?
C34 C33 C138 117.6(4) . . ?
N8 C34 C35 109.9(4) . . ?
C33 C34 N8 125.8(4) . . ?
C33 C34 C35 124.2(4) . . ?
C34 C35 H35 126.6 . . ?
C36 C35 C34 106.7(4) . . ?
C36 C35 H35 126.6 . . ?
C35 C36 C13 133.9(5) . . ?
C35 C36 C37 105.2(4) . . ?
C37 C36 C13 120.9(5) . . ?
N8 C37 N13 124.0(4) . . ?
N8 C37 C36 114.2(4) . . ?
C36 C37 N13 121.5(4) . . ?
N5 C38 N13 126.1(4) . . ?
N5 C38 C21 112.6(4) . . ?
N13 C38 C21 121.3(4) . . ?
C40 C39 C27 135.7(5) . . ?
C40 C39 C58 108.0(4) . . ?
C58 C39 C27 116.3(4) . . ?
C39 C40 H40 127.2 . . ?
C39 C40 C41 105.6(4) . . ?
C41 C40 H40 127.2 . . ?
N9 C41 C40 111.4(4) . . ?
N9 C41 C42 124.6(5) . . ?
C42 C41 C40 123.3(5) . . ?
C41 C42 C96 120.6(5) . . ?
C43 C42 C41 120.7(5) . . ?
C43 C42 C96 118.1(5) . . ?
N10 C43 C42 126.3(5) . . ?
N10 C43 C44 110.0(5) . . ?
C42 C43 C44 123.6(5) . . ?
C43 C44 H44 126.9 . . ?
C45 C44 C43 106.3(6) . . ?
C45 C44 H44 126.9 . . ?
C44 C45 H45 125.9 . . ?
C44 C45 C46 108.2(5) . . ?
C46 C45 H45 125.9 . . ?
N10 C46 C45 109.1(5) . . ?
N10 C46 C47 126.1(5) . . ?
C47 C46 C45 124.4(5) . . ?
C46 C47 C110 118.5(6) . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 C110 119.8(6) . . ?
N11 C48 C49 109.9(5) . . ?
C47 C48 N11 124.9(6) . . ?
C47 C48 C49 125.0(5) . . ?
C48 C49 H49 126.0 . . ?
C50 C49 C48 108.0(5) . . ?
C50 C49 H49 126.0 . . ?
C49 C50 H50 126.7 . . ?
C49 C50 C51 106.6(6) . . ?
C51 C50 H50 126.7 . . ?
N11 C51 C50 110.2(5) . . ?
C52 C51 N11 125.3(5) . . ?
C52 C51 C50 124.2(6) . . ?
C51 C52 C53 122.3(5) . . ?
C51 C52 C124 118.8(5) . . ?
C53 C52 C124 118.4(5) . . ?
N12 C53 C52 123.5(5) . . ?
N12 C53 C54 112.2(4) . . ?
C52 C53 C54 124.1(5) . . ?
C53 C54 H54 127.6 . . ?
C55 C54 C53 104.8(4) . . ?
C55 C54 H54 127.6 . . ?
C54 C55 C30 135.0(5) . . ?
C54 C55 C56 107.2(4) . . ?
C56 C55 C30 117.7(4) . . ?
N12 C56 C55 111.5(4) . . ?
N12 C56 C57 125.0(4) . . ?
C57 C56 C55 123.0(4) . . ?
C56 C57 N14 118.5(4) . . ?
C58 C57 N14 118.8(4) . . ?
C58 C57 C56 121.9(4) . . ?
N9 C58 C39 110.3(4) . . ?
C57 C58 N9 125.7(4) . . ?
C57 C58 C39 123.9(4) . . ?
C60 C59 C1 117.2(8) . . ?
C64 C59 C1 123.8(9) . . ?
C64 C59 C60 118.1(7) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(9) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 C65 119.6(10) . . ?
C62 C61 C60 117.6(10) . . ?
C62 C61 C65 122.7(9) . . ?
C61 C62 H62 117.4 . . ?
C61 C62 C63 125.3(9) . . ?
C63 C62 H62 117.4 . . ?
C64 C63 C62 112.3(8) . . ?
C64 C63 C69 129.3(10) . . ?
C69 C63 C62 117.9(9) . . ?
C59 C64 C63 125.2(9) . . ?
C59 C64 H64 117.4 . . ?
C63 C64 H64 117.4 . . ?
C61 C65 C66 114.7(11) . . ?
C61 C65 C67 113.8(11) . . ?
C61 C65 C68 106.3(11) . . ?
C67 C65 C66 113.4(11) . . ?
C67 C65 C68 106.0(13) . . ?
C68 C65 C66 101.2(13) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 C70 105.8(11) . . ?
C63 C69 C71 109.4(9) . . ?
C63 C69 C72 116.0(14) . . ?
C71 C69 C70 112.8(15) . . ?
C72 C69 C70 107.1(10) . . ?
C72 C69 C71 105.8(12) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C6 121.0(6) . . ?
C78 C73 C6 119.7(6) . . ?
C78 C73 C74 119.3(7) . . ?
C73 C74 H74 119.7 . . ?
C73 C74 C75 120.5(6) . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 117.6(6) . . ?
C74 C75 C79 120.1(7) . . ?
C76 C75 C79 122.3(8) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 121.9(7) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 C83 121.7(6) . . ?
C78 C77 C76 118.6(6) . . ?
C78 C77 C83 119.7(5) . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.1(6) . . ?
C77 C78 H78 119.0 . . ?
C75 C79 C82 109.8(8) . . ?
C80 C79 C75 115.3(9) . . ?
C80 C79 C81 107.1(11) . . ?
C80 C79 C82 104.4(9) . . ?
C81 C79 C75 108.1(8) . . ?
C81 C79 C82 112.1(12) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C77 C83 C84 108.8(5) . . ?
C85 C83 C77 113.2(5) . . ?
C85 C83 C84 109.2(5) . . ?
C85 C83 C86 108.7(6) . . ?
C86 C83 C77 108.5(4) . . ?
C86 C83 C84 108.3(5) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C24 118.9(5) . . ?
C88 C87 C92 119.5(5) . . ?
C92 C87 C24 121.6(4) . . ?
C87 C88 C93 121.4(5) . . ?
C89 C88 C87 119.1(6) . . ?
C89 C88 C93 119.4(5) . . ?
C88 C89 H89 118.6 . . ?
C90 C89 C88 122.7(6) . . ?
C90 C89 H89 118.6 . . ?
C89 C90 C91 116.8(6) . . ?
C89 C90 C94 121.3(8) . . ?
C91 C90 C94 121.8(8) . . ?
C90 C91 H91 118.3 . . ?
C92 C91 C90 123.4(6) . . ?
C92 C91 H91 118.3 . . ?
C87 C92 C95 121.3(5) . . ?
C91 C92 C87 118.3(5) . . ?
C91 C92 C95 120.3(5) . . ?
C88 C93 H93A 109.5 . . ?
C88 C93 H93B 109.5 . . ?
C88 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C42 121.1(5) . . ?
C97 C96 C101 119.9(6) . . ?
C101 C96 C42 119.0(4) . . ?
C96 C97 H97 119.1 . . ?
C98 C97 C96 121.9(6) . . ?
C98 C97 H97 119.1 . . ?
C97 C98 C99 118.0(5) . . ?
C97 C98 C102 121.9(6) . . ?
C99 C98 C102 120.1(6) . . ?
C98 C99 H99 119.3 . . ?
C100 C99 C98 121.5(6) . . ?
C100 C99 H99 119.3 . . ?
C99 C100 C101 119.1(6) . . ?
C99 C100 C106 120.9(6) . . ?
C101 C100 C106 119.9(5) . . ?
C96 C101 H101 120.2 . . ?
C100 C101 C96 119.7(5) . . ?
C100 C101 H101 120.2 . . ?
C103 C102 C98 112.4(8) . . ?
C103 C102 C104 102.5(9) . . ?
C103 C102 C105 113.3(9) . . ?
C104 C102 C98 108.0(7) . . ?
C105 C102 C98 111.6(6) . . ?
C105 C102 C104 108.5(8) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C105 H10G 109.5 . . ?
C102 C105 H10H 109.5 . . ?
C102 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C107 C106 C100 112.6(6) . . ?
C107 C106 C108 107.0(8) . . ?
C107 C106 C109 111.0(8) . . ?
C108 C106 C100 106.3(7) . . ?
C109 C106 C100 111.4(5) . . ?
C109 C106 C108 108.2(7) . . ?
C106 C107 H10J 109.5 . . ?
C106 C107 H10K 109.5 . . ?
C106 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C106 C108 H10M 109.5 . . ?
C106 C108 H10N 109.5 . . ?
C106 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C106 C109 H10P 109.5 . . ?
C106 C109 H10Q 109.5 . . ?
C106 C109 H10R 109.5 . . ?
H10P C109 H10Q 109.5 . . ?
H10P C109 H10R 109.5 . . ?
H10Q C109 H10R 109.5 . . ?
C111 C110 C47 120.7(6) . . ?
C115 C110 C47 121.1(6) . . ?
C115 C110 C111 118.2(5) . . ?
C110 C111 H111 119.0 . . ?
C112 C111 C110 122.1(6) . . ?
C112 C111 H111 119.0 . . ?
C111 C112 C113 117.5(6) . . ?
C111 C112 C116 119.9(7) . . ?
C113 C112 C116 122.4(6) . . ?
C112 C113 H113 118.4 . . ?
C114 C113 C112 123.2(6) . . ?
C114 C113 H113 118.4 . . ?
C113 C114 C115 118.5(7) . . ?
C113 C114 C120 122.8(7) . . ?
C115 C114 C120 118.6(7) . . ?
C110 C115 C114 120.5(6) . . ?
C110 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C112 C116 C119 107.0(9) . . ?
C117 C116 C112 111.8(8) . . ?
C117 C116 C118 107.4(10) . . ?
C117 C116 C119 116.0(11) . . ?
C118 C116 C112 112.2(8) . . ?
C118 C116 C119 102.2(10) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C116 C119 H11G 109.5 . . ?
C116 C119 H11H 109.5 . . ?
C116 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C114 C120 C122 106.5(11) . . ?
C121 C120 C114 113.1(8) . . ?
C121 C120 C122 105.2(10) . . ?
C121 C120 C123 113.9(12) . . ?
C123 C120 C114 111.1(8) . . ?
C123 C120 C122 106.5(10) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C122 H12D 109.5 . . ?
C120 C122 H12E 109.5 . . ?
C120 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C120 C123 H12G 109.5 . . ?
C120 C123 H12H 109.5 . . ?
C120 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C125 C124 C52 119.6(5) . . ?
C129 C124 C52 121.1(5) . . ?
C129 C124 C125 119.3(5) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 C124 119.8(6) . . ?
C126 C125 H125 120.1 . . ?
C125 C126 C130 118.1(6) . . ?
C127 C126 C125 119.4(6) . . ?
C127 C126 C130 122.5(6) . . ?
C126 C127 H127 119.0 . . ?
C126 C127 C128 122.1(5) . . ?
C128 C127 H127 119.0 . . ?
C127 C128 C134 122.9(5) . . ?
C129 C128 C127 116.1(6) . . ?
C129 C128 C134 121.0(5) . . ?
C124 C129 C128 123.2(5) . . ?
C124 C129 H129 118.4 . . ?
C128 C129 H129 118.4 . . ?
C131 C130 C126 107.0(6) . . ?
C131 C130 C132 107.9(8) . . ?
C132 C130 C126 109.9(6) . . ?
C133 C130 C126 112.3(6) . . ?
C133 C130 C131 109.5(8) . . ?
C133 C130 C132 110.1(7) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C130 C133 H13G 109.5 . . ?
C130 C133 H13H 109.5 . . ?
C130 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C128 C134 C135 113.2(6) . . ?
C128 C134 C136 109.5(6) . . ?
C128 C134 C137 109.0(5) . . ?
C135 C134 C136 108.2(5) . . ?
C135 C134 C137 108.5(6) . . ?
C136 C134 C137 108.3(6) . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C134 C137 H13P 109.5 . . ?
C134 C137 H13Q 109.5 . . ?
C134 C137 H13R 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
C139 C138 C33 120.5(5) . . ?
C143 C138 C33 119.9(5) . . ?
C143 C138 C139 119.6(5) . . ?
C138 C139 C144 120.7(5) . . ?
C140 C139 C138 119.6(6) . . ?
C140 C139 C144 119.6(6) . . ?
C139 C140 H140 119.0 . . ?
C139 C140 C141 122.0(7) . . ?
C141 C140 H140 119.0 . . ?
C140 C141 C145 123.3(8) . . ?
C142 C141 C140 117.7(7) . . ?
C142 C141 C145 118.9(8) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 C141 120.6(8) . . ?
C143 C142 H142 119.7 . . ?
C138 C143 C146 121.5(5) . . ?
C142 C143 C138 120.4(6) . . ?
C142 C143 C146 118.2(6) . . ?
C139 C144 H14A 109.5 . . ?
C139 C144 H14B 109.5 . . ?
C139 C144 H14C 109.5 . . ?
H14A C144 H14B 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C141 C145 H14D 109.5 . . ?
C141 C145 H14E 109.5 . . ?
C141 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C143 C146 H14G 109.5 . . ?
C143 C146 H14H 109.5 . . ?
C143 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C148 C147 C16 122.2(6) . . ?
C152 C147 C16 119.1(7) . . ?
C152 C147 C148 118.6(7) . . ?
C147 C148 H148 119.4 . . ?
C149 C148 C147 121.1(7) . . ?
C149 C148 H148 119.4 . . ?
C148 C149 C150 117.1(8) . . ?
C148 C149 C153 121.3(7) . . ?
C150 C149 C153 121.6(7) . . ?
C149 C150 H150 118.0 . . ?
C151 C150 C149 123.9(8) . . ?
C151 C150 H150 118.0 . . ?
C150 C151 C152 117.0(7) . . ?
C150 C151 C157 123.8(8) . . ?
C152 C151 C157 119.3(8) . . ?
C147 C152 C151 122.3(8) . . ?
C147 C152 H152 118.9 . . ?
C151 C152 H152 118.9 . . ?
C149 C153 C154 109.0(9) . . ?
C155 C153 C149 110.4(9) . . ?
C155 C153 C154 98.3(11) . . ?
C155 C153 C156 124.4(12) . . ?
C156 C153 C149 111.8(9) . . ?
C156 C153 C154 100.5(10) . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C155 H15D 109.5 . . ?
C153 C155 H15E 109.5 . . ?
C153 C155 H15F 109.5 . . ?
H15D C155 H15E 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C153 C156 H15G 109.5 . . ?
C153 C156 H15H 109.5 . . ?
C153 C156 H15I 109.5 . . ?
H15G C156 H15H 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C158 C157 C151 110.1(9) . . ?
C158 C157 C159 109.0(10) . . ?
C159 C157 C151 106.0(9) . . ?
C160 C157 C151 112.9(9) . . ?
C160 C157 C158 107.1(10) . . ?
C160 C157 C159 111.6(13) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15K 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C159 H15M 109.5 . . ?
C157 C159 H15N 109.5 . . ?
C157 C159 H15O 109.5 . . ?
H15M C159 H15N 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N15 Ni4 N16 90.42(17) . . ?
N15 Ni4 N19 178.51(17) . . ?
N15 Ni4 N20 89.42(18) . . ?
N19 Ni4 N16 89.48(17) . . ?
N19 Ni4 N20 90.70(18) . . ?
N20 Ni4 N16 179.08(18) . . ?
N17 Ni5 N17 180.00(13) 2_666 . ?
N17 Ni5 N18 86.87(16) . . ?
N17 Ni5 N18 93.13(16) . 2_666 ?
N17 Ni5 N18 86.87(16) 2_666 2_666 ?
N17 Ni5 N18 93.13(15) 2_666 . ?
N18 Ni5 N18 180.0 2_666 . ?
C162 N15 Ni4 127.7(3) . . ?
C162 N15 C165 104.8(4) . . ?
C165 N15 Ni4 127.4(3) . . ?
C167 N16 Ni4 128.0(3) . . ?
C183 N16 Ni4 128.2(3) . . ?
C183 N16 C167 103.8(4) . . ?
C5AA N17 Ni5 130.2(3) . . ?
C5AA N17 C172 103.9(4) . . ?
C172 N17 Ni5 125.8(3) . . ?
C3CA N18 Ni5 125.5(3) 2_666 . ?
C9AA N18 Ni5 130.4(3) . . ?
C9AA N18 C3CA 104.1(4) . 2_666 ?
C177 N19 Ni4 127.9(3) . . ?
C184 N19 Ni4 127.8(3) . . ?
C184 N19 C177 104.3(4) . . ?
C1EA N20 Ni4 127.5(4) . . ?
C1EA N20 C179 106.5(4) . . ?
C179 N20 Ni4 126.1(4) . . ?
C5AA N21 C1AA 120.8(4) . . ?
C5AA N21 C9AA 119.2(4) . . ?
C9AA N21 C1AA 120.0(4) . . ?
C183 C1AA N21 119.6(4) . . ?
C184 C1AA N21 120.6(4) . . ?
C184 C1AA C183 119.8(4) . . ?
N20 C1EA C161 127.6(5) . . ?
N20 C1EA C181 109.9(5) . . ?
C161 C1EA C181 122.5(5) . . ?
C6BA C3CA N18 125.5(4) . 2_666 ?
C6BA C3CA C173 124.8(4) . 2_666 ?
C173 C3CA N18 109.6(4) 2_666 2_666 ?
C174 C4AA C184 118.7(4) . . ?
C176 C4AA C174 134.4(5) . . ?
C176 C4AA C184 106.8(5) . . ?
N17 C5AA N21 126.9(4) . . ?
N17 C5AA C170 113.7(4) . . ?
N21 C5AA C170 119.4(4) . . ?
C3CA C6BA C172 124.5(4) . . ?
C3CA C6BA C213 118.2(4) . . ?
C172 C6BA C213 117.3(4) . . ?
N18 C9AA N21 126.3(4) . . ?
N18 C9AA C174 114.0(4) . . ?
N21 C9AA C174 119.6(4) . . ?
C1EA C161 C162 121.2(5) . . ?
C1EA C161 C185 121.1(5) . . ?
C162 C161 C185 117.7(5) . . ?
N15 C162 C161 126.4(5) . . ?
N15 C162 C163 110.2(5) . . ?
C161 C162 C163 123.4(5) . . ?
C162 C163 H163 126.3 . . ?
C164 C163 C162 107.4(5) . . ?
C164 C163 H163 126.3 . . ?
C163 C164 H164 126.0 . . ?
C163 C164 C165 108.1(5) . . ?
C165 C164 H164 126.0 . . ?
N15 C165 C164 109.4(4) . . ?
C166 C165 N15 126.4(5) . . ?
C166 C165 C164 124.2(5) . . ?
C165 C166 C167 122.5(5) . . ?
C165 C166 C199 117.9(4) . . ?
C167 C166 C199 119.6(4) . . ?
C166 C167 N16 125.1(4) . . ?
C168 C167 N16 110.9(4) . . ?
C168 C167 C166 123.9(4) . . ?
C167 C168 H168 126.3 . . ?
C169 C168 C167 107.4(4) . . ?
C169 C168 H168 126.3 . . ?
C168 C169 C170 135.9(4) . . ?
C168 C169 C183 105.5(4) . . ?
C170 C169 C183 118.6(4) . . ?
C169 C170 C5AA 120.8(4) . . ?
C171 C170 C5AA 104.5(4) . . ?
C171 C170 C169 134.6(4) . . ?
C170 C171 H171 126.1 . . ?
C170 C171 C172 107.8(4) . . ?
C172 C171 H171 126.1 . . ?
C6BA C172 N17 125.3(4) . . ?
C6BA C172 C171 124.6(4) . . ?
C171 C172 N17 110.1(4) . . ?
C3CA C173 H173 126.0 2_666 . ?
C174 C173 C3CA 108.0(4) . 2_666 ?
C174 C173 H173 126.0 . . ?
C4AA C174 C9AA 120.3(4) . . ?
C173 C174 C4AA 135.5(4) . . ?
C173 C174 C9AA 104.2(4) . . ?
C4AA C176 H176 126.7 . . ?
C4AA C176 C177 106.6(4) . . ?
C177 C176 H176 126.7 . . ?
N19 C177 C176 110.6(4) . . ?
N19 C177 C178 125.8(5) . . ?
C178 C177 C176 123.6(5) . . ?
C177 C178 C222 119.5(5) . . ?
C179 C178 C177 122.0(5) . . ?
C179 C178 C222 118.4(5) . . ?
N20 C179 C180 108.6(5) . . ?
C178 C179 N20 127.4(5) . . ?
C178 C179 C180 123.9(5) . . ?
C179 C180 H180 126.1 . . ?
C181 C180 C179 107.9(5) . . ?
C181 C180 H180 126.1 . . ?
C1EA C181 H181 126.4 . . ?
C180 C181 C1EA 107.2(5) . . ?
C180 C181 H181 126.4 . . ?
N16 C183 C1AA 127.0(4) . . ?
N16 C183 C169 112.3(4) . . ?
C1AA C183 C169 120.7(4) . . ?
N19 C184 C1AA 127.6(4) . . ?
N19 C184 C4AA 111.7(4) . . ?
C1AA C184 C4AA 120.7(4) . . ?
C186 C185 C161 119.7(5) . . ?
C190 C185 C161 121.5(5) . . ?
C190 C185 C186 118.7(5) . . ?
C185 C186 H186 119.3 . . ?
C187 C186 C185 121.4(5) . . ?
C187 C186 H186 119.3 . . ?
C186 C187 C188 118.2(5) . . ?
C186 C187 C191 119.9(5) . . ?
C188 C187 C191 121.8(5) . . ?
C187 C188 H188 118.9 . . ?
C189 C188 C187 122.3(5) . . ?
C189 C188 H188 118.9 . . ?
C188 C189 C190 118.2(5) . . ?
C188 C189 C195 121.6(5) . . ?
C190 C189 C195 120.1(5) . . ?
C185 C190 C189 121.1(5) . . ?
C185 C190 H190 119.5 . . ?
C189 C190 H190 119.5 . . ?
C192 C191 C187 108.5(6) . . ?
C192 C191 C193 115.8(9) . . ?
C192 C191 C194 103.1(8) . . ?
C193 C191 C187 109.5(6) . . ?
C194 C191 C187 113.6(6) . . ?
C194 C191 C193 106.4(7) . . ?
C191 C192 H19A 109.5 . . ?
C191 C192 H19B 109.5 . . ?
C191 C192 H19C 109.5 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
C191 C193 H19D 109.5 . . ?
C191 C193 H19E 109.5 . . ?
C191 C193 H19F 109.5 . . ?
H19D C193 H19E 109.5 . . ?
H19D C193 H19F 109.5 . . ?
H19E C193 H19F 109.5 . . ?
C191 C194 H19G 109.5 . . ?
C191 C194 H19H 109.5 . . ?
C191 C194 H19I 109.5 . . ?
H19G C194 H19H 109.5 . . ?
H19G C194 H19I 109.5 . . ?
H19H C194 H19I 109.5 . . ?
C196 C195 C189 108.9(5) . . ?
C197 C195 C189 108.1(6) . . ?
C197 C195 C196 107.2(7) . . ?
C198 C195 C189 113.6(6) . . ?
C198 C195 C196 110.2(7) . . ?
C198 C195 C197 108.5(7) . . ?
C195 C196 H19J 109.5 . . ?
C195 C196 H19K 109.5 . . ?
C195 C196 H19L 109.5 . . ?
H19J C196 H19K 109.5 . . ?
H19J C196 H19L 109.5 . . ?
H19K C196 H19L 109.5 . . ?
C195 C197 H19M 109.5 . . ?
C195 C197 H19N 109.5 . . ?
C195 C197 H19O 109.5 . . ?
H19M C197 H19N 109.5 . . ?
H19M C197 H19O 109.5 . . ?
H19N C197 H19O 109.5 . . ?
C195 C198 H19P 109.5 . . ?
C195 C198 H19Q 109.5 . . ?
C195 C198 H19R 109.5 . . ?
H19P C198 H19Q 109.5 . . ?
H19P C198 H19R 109.5 . . ?
H19Q C198 H19R 109.5 . . ?
C200 C199 C166 122.2(5) . . ?
C204 C199 C166 119.8(5) . . ?
C204 C199 C200 117.9(5) . . ?
C199 C200 H200 118.8 . . ?
C199 C200 C201 122.3(7) . . ?
C201 C200 H200 118.8 . . ?
C200 C201 C205 121.6(8) . . ?
C202 C201 C200 118.0(7) . . ?
C202 C201 C205 120.3(7) . . ?
C201 C202 H202 118.4 . . ?
C201 C202 C203 123.2(6) . . ?
C203 C202 H202 118.4 . . ?
C202 C203 C204 117.1(6) . . ?
C202 C203 C209 123.6(6) . . ?
C204 C203 C209 119.2(7) . . ?
C199 C204 C203 121.3(6) . . ?
C199 C204 H204 119.3 . . ?
C203 C204 H204 119.3 . . ?
C201 C205 C208 112.4(7) . . ?
C206 C205 C201 111.8(7) . . ?
C206 C205 C208 103.5(9) . . ?
C207 C205 C201 110.4(8) . . ?
C207 C205 C206 109.9(8) . . ?
C207 C205 C208 108.6(9) . . ?
C205 C206 H20A 109.5 . . ?
C205 C206 H20B 109.5 . . ?
C205 C206 H20C 109.5 . . ?
H20A C206 H20B 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C205 C207 H20D 109.5 . . ?
C205 C207 H20E 109.5 . . ?
C205 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C205 C208 H20G 109.5 . . ?
C205 C208 H20H 109.5 . . ?
C205 C208 H20I 109.5 . . ?
H20G C208 H20H 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C210 C209 C203 108.9(8) . . ?
C211 C209 C203 110.1(7) . . ?
C211 C209 C210 111.2(8) . . ?
C212 C209 C203 110.2(6) . . ?
C212 C209 C210 103.0(9) . . ?
C212 C209 C211 113.2(11) . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C209 C211 H21D 109.5 . . ?
C209 C211 H21E 109.5 . . ?
C209 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C209 C212 H21G 109.5 . . ?
C209 C212 H21H 109.5 . . ?
C209 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
C214 C213 C6BA 119.6(4) . . ?
C218 C213 C6BA 119.3(4) . . ?
C218 C213 C214 121.0(4) . . ?
C213 C214 C215 118.1(5) . . ?
C213 C214 C219 123.3(4) . . ?
C215 C214 C219 118.6(4) . . ?
C214 C215 H215 119.3 . . ?
C216 C215 C214 121.4(5) . . ?
C216 C215 H215 119.3 . . ?
C215 C216 C220 120.0(5) . . ?
C217 C216 C215 119.0(5) . . ?
C217 C216 C220 120.9(5) . . ?
C216 C217 H217 119.6 . . ?
C216 C217 C218 120.8(5) . . ?
C218 C217 H217 119.6 . . ?
C213 C218 C217 119.5(5) . . ?
C213 C218 C221 122.4(4) . . ?
C217 C218 C221 118.0(5) . . ?
C214 C219 H21J 109.5 . . ?
C214 C219 H21K 109.5 . . ?
C214 C219 H21L 109.5 . . ?
H21J C219 H21K 109.5 . . ?
H21J C219 H21L 109.5 . . ?
H21K C219 H21L 109.5 . . ?
C216 C220 H22A 109.5 . . ?
C216 C220 H22B 109.5 . . ?
C216 C220 H22C 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
C218 C221 H22D 109.5 . . ?
C218 C221 H22E 109.5 . . ?
C218 C221 H22F 109.5 . . ?
H22D C221 H22E 109.5 . . ?
H22D C221 H22F 109.5 . . ?
H22E C221 H22F 109.5 . . ?
C223 C222 C178 121.3(5) . . ?
C223 C222 C227 119.3(5) . . ?
C227 C222 C178 119.4(5) . . ?
C222 C223 H223 118.8 . . ?
C224 C223 C222 122.3(6) . . ?
C224 C223 H223 118.8 . . ?
C223 C224 C225 117.2(6) . . ?
C223 C224 C228 120.4(6) . . ?
C225 C224 C228 122.4(6) . . ?
C224 C225 H225 118.4 . . ?
C226 C225 C224 123.2(5) . . ?
C226 C225 H225 118.4 . . ?
C225 C226 C227 117.8(6) . . ?
C225 C226 C232 124.6(6) . . ?
C227 C226 C232 117.6(6) . . ?
C222 C227 C226 120.1(5) . . ?
C222 C227 H227 120.0 . . ?
C226 C227 H227 120.0 . . ?
C229 C228 C224 110.7(7) . . ?
C229 C228 C230 112.4(10) . . ?
C229 C228 C231 104.5(9) . . ?
C230 C228 C224 109.8(6) . . ?
C230 C228 C231 107.8(10) . . ?
C231 C228 C224 111.6(7) . . ?
C228 C229 H22G 109.5 . . ?
C228 C229 H22H 109.5 . . ?
C228 C229 H22I 109.5 . . ?
H22G C229 H22H 109.5 . . ?
H22G C229 H22I 109.5 . . ?
H22H C229 H22I 109.5 . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C228 C231 H23D 109.5 . . ?
C228 C231 H23E 109.5 . . ?
C228 C231 H23F 109.5 . . ?
H23D C231 H23E 109.5 . . ?
H23D C231 H23F 109.5 . . ?
H23E C231 H23F 109.5 . . ?
C233 C232 C226 110.5(6) . . ?
C234 C232 C226 109.8(6) . . ?
C234 C232 C233 108.5(7) . . ?
C235 C232 C226 109.8(7) . . ?
C235 C232 C233 109.4(6) . . ?
C235 C232 C234 108.8(7) . . ?
C232 C233 H23G 109.5 . . ?
C232 C233 H23H 109.5 . . ?
C232 C233 H23I 109.5 . . ?
H23G C233 H23H 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C232 C234 H23J 109.5 . . ?
C232 C234 H23K 109.5 . . ?
C232 C234 H23L 109.5 . . ?
H23J C234 H23K 109.5 . . ?
H23J C234 H23L 109.5 . . ?
H23K C234 H23L 109.5 . . ?
C232 C235 H23M 109.5 . . ?
C232 C235 H23N 109.5 . . ?
C232 C235 H23O 109.5 . . ?
H23M C235 H23N 109.5 . . ?
H23M C235 H23O 109.5 . . ?
H23N C235 H23O 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.238
_oxdiff_exptl_absorpt_empirical_full_min 0.429
####################################################################### 
# 
# 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_6-Cl
_database_code_depnum_ccdc_archive 'CCDC 2336241'
loop_
_audit_author_name
_audit_author_address
'Jianxin Song'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-05-08 deposited with the CCDC.	2024-05-24 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_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         'C480 H487 Cl3 N42 Ni9'
_chemical_formula_sum            'C480 H487 Cl3 N42 Ni9'
_chemical_formula_weight         7478.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 N10 Ni3'
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'
Cl Cl 0.3639 0.7018 '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                   19.8298(3)
_cell_length_b                   27.6668(4)
_cell_length_c                   28.8267(4)
_cell_angle_alpha                104.2487(11)
_cell_angle_beta                 96.2653(12)
_cell_angle_gamma                105.3083(13)
_cell_volume                     14526.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    42880
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.0770
_cell_measurement_theta_min      3.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46661
_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    0.855
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            302803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.101
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  91.00   1.00    3.00    --   36.54  57.00  60.00   70
  2  ω     76.00 105.00   1.00    3.00    --   36.54  38.00  60.00   29
  3  ω     75.00 105.00   1.00    3.00    --   36.54  38.00  30.00   30
  4  ω     71.00 104.00   1.00    3.00    --   36.54  77.00  60.00   33
  5  ω     63.00  90.00   1.00    3.00    --   36.54  57.00 -30.00   27
  6  ω     72.00 104.00   1.00    3.00    --   36.54  57.00 -60.00   32
  7  ω     73.00 100.00   1.00    3.00    --   36.54  57.00-120.00   27
  8  ω     72.00 104.00   1.00    3.00    --   36.54  38.00-120.00   32
  9  ω     66.00 100.00   1.00    3.00    --   36.54  77.00-120.00   34
 10  ω     55.00 104.00   1.00    3.00    --   36.54  77.00 -60.00   49
 11  ω     66.00 103.00   1.00    3.00    --   36.54  19.00 -60.00   37
 12  ω     56.00  93.00   1.00    3.00    --   36.54  38.00 -60.00   37
 13  ω     39.00 106.00   1.00    3.00    --   36.54  19.00-120.00   67
 14  ω     30.00  55.00   1.00    3.00    --   36.54 -38.00-120.00   25
 15  ω     19.00  54.00   1.00    3.00    --   36.54 -77.00 -60.00   35
 16  ω     65.00  90.00   1.00    3.00    --   36.54-125.00   0.00   25
 17  ω     57.00  88.00   1.00    3.00    --   36.54-125.00  60.00   31
 18  ω     49.00  86.00   1.00    3.00    --   36.54-125.00 120.00   37
 19  ω     35.00  60.00   1.00    3.00    --   36.54 -77.00 150.00   25
 20  ω     16.00  54.00   1.00    3.00    --   36.54 -38.00  90.00   38
 21  ω     24.00  57.00   1.00    3.00    --   36.54 -77.00  30.00   33
 22  ω     24.00  51.00   1.00    3.00    --   36.54-125.00   0.00   27
 23  ω     24.00  56.00   1.00    3.00    --   36.54-125.00  60.00   32
 24  ω     20.00  51.00   1.00    3.00    --   36.54 -57.00 -30.00   31
 25  ω      9.00  38.00   1.00    3.00    --   36.54 -57.00-120.00   29
 26  ω     13.00  49.00   1.00    3.00    --   36.54 -57.00-150.00   36
 27  ω     15.00  60.00   1.00    3.00    --   36.54 -77.00-180.00   45
 28  ω     21.00  71.00   1.00    3.00    --   36.54 -99.00-120.00   50
 29  ω     14.00  43.00   1.00    3.00    --   36.54 -38.00-180.00   29
 30  ω      8.00  35.00   1.00    3.00    --   36.54  19.00-120.00   27
 31  ω     18.00  65.00   1.00    3.00    --   36.54  38.00-120.00   47
 32  ω     26.00  71.00   1.00    3.00    --   36.54  57.00-120.00   45
 33  ω     19.00  47.00   1.00    3.00    --   36.54  38.00 -60.00   28
 34  ω     20.00  52.00   1.00    3.00    --   36.54  57.00 -30.00   32
 35  ω     19.00  67.00   1.00    3.00    --   36.54  38.00  30.00   48
 36  ω     60.00 104.00   1.00    3.00    --   36.54  57.00 120.00   44
 37  ω     61.00  87.00   1.00    3.00    --   36.54  77.00 150.00   26
 38  ω     40.00  67.00   1.00    3.00    --   36.54  77.00 120.00   27
 39  ω     27.00  80.00   1.00    3.00    --   36.54  57.00 150.00   53
 40  ω     23.00  66.00   1.00    3.00    --   36.54  38.00  60.00   43
 41  ω     22.00  57.00   1.00    3.00    --   36.54  57.00 120.00   35
 42  ω     12.00  48.00   1.00    3.00    --   36.54  77.00 150.00   36
 43  ω     22.00  68.00   1.00    3.00    --   36.54  57.00 -60.00   46
 44  ω     10.00  40.00   1.00    3.00    --   36.54  77.00 -60.00   30
 45  ω     12.00  39.00   1.00    3.00    --   36.54  77.00   0.00   27
 46  ω     11.00  63.00   1.00    3.00    --   36.54  77.00  60.00   52
 47  ω     11.00  36.00   1.00    3.00    --   36.54  77.00 120.00   25
 48  ω      1.00  26.00   1.00    3.00    --   36.54  92.00 168.99   25
 49  ω     92.00 127.00   1.00   16.00    --  111.00  63.00 150.00   35
 50  ω    128.00 178.00   1.00   16.00    --  111.00  50.00 150.00   50
 51  ω    141.00 175.00   1.00   16.00    --  111.00  50.00 120.00   34
 52  ω    152.00 177.00   1.00   16.00    --  111.00  38.00  30.00   25
 53  ω    152.00 177.00   1.00   16.00    --  111.00  38.00   0.00   25
 54  ω    144.00 175.00   1.00   16.00    --  111.00  77.00 -30.00   31
 55  ω    139.00 166.00   1.00   16.00    --  111.00  77.00  30.00   27
 56  ω    131.00 177.00   1.00   16.00    --  111.00  77.00   0.00   46
 57  ω    131.00 169.00   1.00   16.00    --  111.00  25.00   0.00   38
 58  ω    130.00 178.00   1.00   16.00    --  111.00  25.00  60.00   48
 59  ω    126.00 176.00   1.00   16.00    --  111.00  77.00 -60.00   50
 60  ω    126.00 153.00   1.00   16.00    --  111.00  50.00-150.00   27
 61  ω    122.00 178.00   1.00   16.00    --  111.00  77.00-150.00   56
 62  ω    122.00 176.00   1.00   16.00    --  111.00  77.00-120.00   54
 63  ω    122.00 177.00   1.00   16.00    --  111.00  77.00-180.00   55
 64  ω    118.00 178.00   1.00   16.00    --  111.00  77.00 -90.00   60
 65  ω    117.00 175.00   1.00   16.00    --  111.00  77.00  60.00   58
 66  ω    120.00 177.00   1.00   16.00    --  111.00  77.00  90.00   57
 67  ω     92.00 130.00   1.00   16.00    --  111.00  63.00 -30.00   38
 68  ω     95.00 122.00   1.00   16.00    --  111.00  50.00 -90.00   27
 69  ω     94.00 121.00   1.00   16.00    --  111.00  50.00 -60.00   27
 70  ω     94.00 139.00   1.00   16.00    --  111.00  50.00   0.00   45
 71  ω     95.00 126.00   1.00   16.00    --  111.00  50.00  60.00   31
 72  ω     92.00 118.00   1.00   16.00    --  111.00  63.00 120.00   26
 73  ω     95.00 122.00   1.00   16.00    --  111.00  50.00 150.00   27
 74  ω     94.00 120.00   1.00   16.00    --  111.00  50.00 120.00   26
 75  ω     95.00 120.00   1.00   16.00    --  111.00  50.00  90.00   25
 76  ω     92.00 118.00   1.00   16.00    --  111.00  63.00  90.00   26
 77  ω     92.00 118.00   1.00   16.00    --  111.00  38.00  90.00   26
 78  ω     92.00 120.00   1.00   16.00    --  111.00  38.00 120.00   28
 79  ω     92.00 118.00   1.00   16.00    --  111.00  38.00 150.00   26
 80  ω     84.00 110.00   1.00   16.00    --  111.00  77.00 120.00   26
 81  ω     84.00 110.00   1.00   16.00    --  111.00  77.00  90.00   26
 82  ω     92.00 118.00   1.00   16.00    --  111.00  63.00  60.00   26
 83  ω     92.00 133.00   1.00   16.00    --  111.00  38.00  30.00   41
 84  ω     92.00 125.00   1.00   16.00    --  111.00  38.00   0.00   33
 85  ω     92.00 119.00   1.00   16.00    --  111.00  63.00   0.00   27
 86  ω     92.00 138.00   1.00   16.00    --  111.00  63.00  30.00   46
 87  ω     92.00 118.00   1.00   16.00    --  111.00  63.00 -60.00   26
 88  ω     92.00 123.00   1.00   16.00    --  111.00  38.00 -30.00   31
 89  ω     92.00 126.00   1.00   16.00    --  111.00  63.00 -90.00   34
 90  ω     94.00 122.00   1.00   16.00    --  111.00  50.00-120.00   28
 91  ω     95.00 120.00   1.00   16.00    --  111.00  50.00-150.00   25
 92  ω     92.00 118.00   1.00   16.00    --  111.00  63.00-180.00   26
 93  ω     92.00 119.00   1.00   16.00    --  111.00  38.00-180.00   27
 94  ω     92.00 118.00   1.00   16.00    --  111.00  38.00-150.00   26
 95  ω     92.00 118.00   1.00   16.00    --  111.00  63.00-120.00   26
 96  ω     92.00 118.00   1.00   16.00    --  111.00  63.00-150.00   26
 97  ω     84.00 110.00   1.00   16.00    --  111.00  77.00-180.00   26
 98  ω     84.00 110.00   1.00   16.00    --  111.00  77.00-150.00   26
 99  ω     84.00 110.00   1.00   16.00    --  111.00  77.00-120.00   26
100  ω     84.00 110.00   1.00   16.00    --  111.00  77.00 -90.00   26
101  ω     84.00 110.00   1.00   16.00    --  111.00  77.00 -60.00   26
102  ω     84.00 110.00   1.00   16.00    --  111.00  77.00 -30.00   26
103  ω     84.00 110.00   1.00   16.00    --  111.00  77.00  30.00   26
104  ω     84.00 110.00   1.00   16.00    --  111.00  77.00   0.00   26
105  ω     93.00 120.00   1.00   16.00    --  111.00  38.00  60.00   27
106  ω     87.00 114.00   1.00   16.00    --  111.00  25.00   0.00   27
107  ω     86.00 113.00   1.00   16.00    --  111.00  25.00 -60.00   27
108  ω     89.00 116.00   1.00   16.00    --  111.00  25.00-120.00   27
109  ω     87.00 112.00   1.00   16.00    --  111.00  25.00-150.00   25
110  ω     88.00 115.00   1.00   16.00    --  111.00  25.00-180.00   27
111  ω     94.00 122.00   1.00   16.00    --  111.00 -50.00-120.00   28
112  ω    111.00 137.00   1.00   16.00    --  111.00 -77.00-150.00   26
113  ω     74.00 116.00   1.00   16.00    --  111.00-111.00-120.00   42
114  ω     43.00  89.00   1.00   16.00    --  111.00 -77.00-150.00   46
115  ω     55.00 111.00   1.00   16.00    --  111.00-111.00-150.00   56
116  ω     45.00  82.00   1.00   16.00    --  111.00 -50.00-120.00   37
117  ω     42.00 118.00   1.00   16.00    --  111.00 -91.00 -90.00   76
118  ω    109.00 136.00   1.00   16.00    --  111.00 -77.00  30.00   27
119  ω     87.00 114.00   1.00   16.00    --  111.00  25.00  60.00   27
120  ω     84.00 110.00   1.00   16.00    --  111.00  77.00  60.00   26
121  ω     84.00 178.00   1.00   16.00    --  111.00  77.00 150.00   94
122  ω     42.00 116.00   1.00   16.00    --  111.00-111.00  30.00   74
123  ω     56.00 116.00   1.00   16.00    --  111.00-111.00 120.00   60
124  ω     46.00  93.00   1.00   16.00    --  111.00 -77.00  30.00   47
125  ω     13.00  38.00   1.00    3.00    --   36.54  19.00 -60.00   25
126  ω     15.00  52.00   1.00    3.00    --   36.54  77.00-120.00   37
127  ω     10.00  75.00   1.00    3.00    --   36.54  77.00-180.00   65
128  ω     84.00 120.00   1.00   16.00    --  111.00 178.00-150.00   36
129  ω    -32.00  -5.00   1.00    3.00    --   36.54 -38.00-180.00   27
130  ω    -23.00   3.00   1.00    3.00    --   36.54 -77.00-180.00   26
131  ω    -31.00  -3.00   1.00    3.00    --   36.54 -57.00-120.00   28
132  ω    -29.00  -2.00   1.00    3.00    --   36.54 -57.00-150.00   27
133  ω    -32.00  16.00   1.00    3.00    --   36.54 -38.00-120.00   48
134  ω    -17.00  11.00   1.00    3.00    --   36.54 -77.00 -60.00   28
135  ω    -26.00  14.00   1.00    3.00    --   36.54 -57.00 -30.00   40
136  ω     -7.00  38.00   1.00    3.00    --   36.54 -57.00  30.00   45
137  ω      1.00  73.00   1.00    3.00    --   36.54 -99.00 120.00   72
138  ω    -31.00  16.00   1.00    3.00    --   36.54 -77.00 150.00   47
139  ω    -20.00   9.00   1.00    3.00    --   36.54 -38.00  90.00   29
140  ω    -27.00  20.00   1.00    3.00    --   36.54 -77.00  30.00   47
141  ω    -30.00  30.00   1.00    3.00    --   36.54 -57.00 150.00   60
;
_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      -0.0646928000
_diffrn_orient_matrix_UB_12      -0.0480441000
_diffrn_orient_matrix_UB_13      -0.0064299000
_diffrn_orient_matrix_UB_21      0.0069314000
_diffrn_orient_matrix_UB_22      -0.0213650000
_diffrn_orient_matrix_UB_23      -0.0533296000
_diffrn_orient_matrix_UB_31      0.0498773000
_diffrn_orient_matrix_UB_32      -0.0294418000
_diffrn_orient_matrix_UB_33      0.0162514000
_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                27353
_reflns_number_total             51221
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2621
_refine_ls_number_reflns         51221
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2935
_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
 C30-C27 = C55-C57A = C55-C58 = C56A-C55 = C60-C59 = C62-C59 = C60A-C59 = C61A-
 C59
 1.52 with sigma of 0.02
 C29A-C30A = C61A-C60A = C109-C108 = C108-C110 = C109-C110 = C122-C123 = C225-
 C224 = C114-C112 = C113-C114 = C112-C113 = C122-C124 = C124-C123
 2.5 with sigma of 0.02
 C108-C107 = C110-C107 = C109-C107 = C121-C122 = C121-C123 = C126-C125 = C235-
 C233 = C225-C223 = C224-C223 = C112-C111 = C114-C111 = C121-C124
 1.52 with sigma of 0.02
 Cl1_$1-C240
 2.6 with sigma of 0.02
 H22R-H216
 2 with sigma of 0.02
 C111-C113
 1.528 with sigma of 0.001
 C105-C113
 2.424 with sigma of 0.001
 H12G-H116
 2.1 with sigma of 0.02
3. Rigid bond restraints
 C111, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C57) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C58A)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C46A) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C48A)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C30A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A)
\\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C168) \\sim Ueq: with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(C109) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C137) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C234) \\sim Ueq, Uanis(C233) \\sim Ueq, Uanis(C235) \\sim Ueq,
Uanis(C236) \\sim Ueq, Uanis(C221) \\sim Ueq, Uanis(C222) \\sim Ueq,
Uanis(C220) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C224) \\sim Ueq,
Uanis(C226) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C223) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C123) \\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: with sigma
of 0.003 and sigma for terminal atoms of 0.006
5. Others
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61)=Sof(H61D)=Sof(H61E)=Sof(H61F)=
 Sof(C62)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(2)
 Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61A)=Sof(H61A)=Sof(H61B)=
 Sof(H61C)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=FVAR(2)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(3)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(4)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(4)
 Fixed Sof: H14(0.35) H20(0.15) H88(0.7) H94(0.95) H180(0.65) H194(0.7)
 Cl1(0.35) Cl2(0.15) Cl3(0.3) Cl4(0.05) Cl5(0.35) Cl6(0.3)
6.a Me refined with riding coordinates:
 C109(H10D,H10E,H10F), C112(H11D,H11E,H11F), C114(H11J,H11K,H11L), C123(H12D,
 H12E,H12F), C124(H12G,H12H,H12I), C127(H12M,H12N,H12O), C128(H12P,H12Q,H12R),
 C235(H23D,H23E,H23F), C30(H30A,H30B,H30C), C28A(H28D,H28E,H28F), C30A(H30D,
 H30E,H30F), C58A(H58D,H58E,H58F)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C20(H20), C22(H22), C24(H24),
 C26(H26), C36(H36), C38(H38), C40(H40), C50(H50), C52(H52), C54(H54), C64(H64),
  C68(H68), C74(H74), C76(H76), C83(H83), C84(H84), C88(H88), C94(H94),
 C98(H98), C99(H99), C102(H102), C104(H104), C106(H106), C116(H116), C118(H118),
  C120(H120), C130(H130), C132(H132), C134(H134), C144(H144), C148(H148),
 C153(H153), C157(H157), C163(H163), C165(H165), C172(H172), C174(H174),
 C180(H180), C184(H184), C185(H185), C189(H189), C190(H190), C194(H194),
 C200(H200), C202(H202), C204(H204), C214(H214), C216(H216), C218(H218),
 C228(H228), C230(H230), C232(H232)
6.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C108(H10A,H10B,H10C), C110(H11A,H11B,H11C),
 C113(H11G,H11H,H11I), C122(H12A,H12B,H12C), C126(H12J,H12K,H12L), C136(H13A,
 H13B,H13C), C137(H13D,H13E,H13F), C138(H13G,H13H,H13I), C140(H14A,H14B,H14C),
 C141(H14D,H14E,H14F), C142(H14G,H14H,H14I), C167(H16A,H16B,H16C), C168(H16D,
 H16E,H16F), C169(H16G,H16H,H16I), C176(H17A,H17B,H17C), C177(H17D,H17E,H17F),
 C178(H17G,H17H,H17I), C206(H20A,H20B,H20C), C207(H20D,H20E,H20F), C208(H20G,
 H20H,H20I), C210(H21A,H21B,H21C), C211(H21D,H21E,H21F), C212(H21G,H21H,H21I),
 C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C222(H22G,H22H,H22I), C224(H22J,
 H22K,H22L), C225(H22M,H22N,H22O), C226(H22P,H22Q,H22R), C234(H23A,H23B,H23C),
 C236(H23G,H23H,H23I), C238(H23J,H23K,H23L), C239(H23M,H23N,H23O), C240(H24A,
 H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C46(H46A,H46B,H46C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C60A(H60A,H60B,H60C), C61A(H61A,H61B,H61C),
 C62A(H62A,H62B,H62C), C29A(H29D,H29E,H29F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F),
 C60(H60D,H60E,H60F), C61(H61D,H61E,H61F), C62(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64085(2) 0.73170(2) 0.36790(2) 0.05183(1) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.04264(1) Uani 1 2 d S T P . .
Ni3 Ni 0.60067(2) 0.31827(2) 0.15828(2) 0.07617(1) Uani 1 1 d . . . . .
Ni4 Ni 0.83123(2) 0.50277(2) 0.42335(2) 0.04880(1) Uani 1 1 d . . . . .
Ni5 Ni 0.97637(2) 0.72569(2) 0.68742(2) 0.05636(1) Uani 1 1 d . . . . .
N1 N 0.63370(2) 0.73568(2) 0.30075(2) 0.06535(4) Uani 1 1 d . . . . .
N2 N 0.69978(2) 0.80469(2) 0.39123(2) 0.05852(3) Uani 1 1 d . . . . .
N3 N 0.64568(2) 0.72828(2) 0.43475(2) 0.05134(3) Uani 1 1 d . . . . .
N4 N 0.58517(2) 0.65763(2) 0.34486(2) 0.05459(3) Uani 1 1 d . . . . .
N5 N 0.55489(2) 0.59625(2) 0.44522(2) 0.04816(3) Uani 1 1 d . . . . .
N6 N 0.55171(2) 0.57381(2) 0.52110(2) 0.04531(3) Uani 1 1 d . . . . .
N7 N 0.49133(2) 0.50538(2) 0.43435(2) 0.04736(3) Uani 1 1 d . . . . .
N105 N 0.51101(2) 0.26457(2) 0.13813(2) 0.08973(5) Uani 1 1 d . . . . .
N106 N 0.59322(2) 0.32656(2) 0.09433(2) 0.09549(6) Uani 1 1 d . . . . .
N113 N 0.94464(2) 0.73315(2) 0.74865(2) 0.06601(4) Uani 1 1 d . . . . .
N114 N 1.03274(2) 0.79713(2) 0.70891(2) 0.06876(4) Uani 1 1 d . . . . .
N157 N 0.84016(2) 0.50008(2) 0.35701(2) 0.05366(3) Uani 1 1 d . . . . .
N158 N 0.68875(2) 0.37409(2) 0.17811(2) 0.07534(4) Uani 1 1 d . . . . .
N159 N 0.74562(2) 0.42139(2) 0.31273(2) 0.06100(4) Uani 1 1 d . . . . .
N164 N 0.60955(2) 0.30874(2) 0.22214(2) 0.07055(4) Uani 1 1 d . . . . .
N165 N 0.76465(2) 0.43367(2) 0.39939(2) 0.05377(3) Uani 1 1 d . . . . .
N168 N 0.82450(2) 0.50516(2) 0.49005(2) 0.05056(3) Uani 1 1 d . . . . .
N170 N 0.92274(2) 0.65292(2) 0.66748(2) 0.05458(3) Uani 1 1 d . . . . .
N174 N 0.89437(2) 0.59415(2) 0.53314(2) 0.05282(3) Uani 1 1 d . . . . .
N176 N 0.89962(2) 0.57128(2) 0.44760(2) 0.05098(3) Uani 1 1 d . . . . .
N177 N 1.00302(2) 0.71861(2) 0.62430(2) 0.05556(3) Uani 1 1 d . . . . .
C0AA C 0.76573(2) 0.40036(2) 0.06917(2) 0.12789(11) Uani 1 1 d . . . . .
C1 C 0.55598(2) 0.62709(2) 0.29765(2) 0.05934(4) Uani 1 1 d . . . . .
C2 C 0.56141(2) 0.64514(2) 0.25604(2) 0.06625(5) Uani 1 1 d . . . . .
C3 C 0.59757(2) 0.69585(2) 0.25821(2) 0.07035(5) Uani 1 1 d . . . . .
C4 C 0.60599(2) 0.71411(2) 0.21728(2) 0.08556(6) Uani 1 1 d . . . . .
H4 H 0.586824 0.694413 0.184289 0.103 Uiso 1 1 calc R . . . .
C5 C 0.64565(2) 0.76398(2) 0.23299(2) 0.08342(6) Uani 1 1 d . . . . .
H5 H 0.659603 0.786530 0.213367 0.100 Uiso 1 1 calc R . . . .
C6 C 0.66329(2) 0.77727(2) 0.28465(2) 0.06849(5) Uani 1 1 d . . . . .
C7 C 0.70612(2) 0.82582(2) 0.31292(2) 0.06382(4) Uani 1 1 d . . . . .
C8 C 0.72381(2) 0.83746(2) 0.36317(2) 0.06454(4) Uani 1 1 d . . . . .
C9 C 0.77179(2) 0.88621(2) 0.39326(2) 0.07584(5) Uani 1 1 d . . . . .
H9 H 0.797076 0.914392 0.382489 0.091 Uiso 1 1 calc R . . . .
C10 C 0.77443(2) 0.88469(2) 0.43984(2) 0.07545(5) Uani 1 1 d . . . . .
H10 H 0.801042 0.912058 0.467963 0.091 Uiso 1 1 calc R . . . .
C11 C 0.73015(2) 0.83468(2) 0.43928(2) 0.06159(4) Uani 1 1 d . . . . .
C12 C 0.71880(2) 0.81925(2) 0.47957(2) 0.05536(4) Uani 1 1 d . . . . .
C13 C 0.67759(2) 0.76851(2) 0.47752(2) 0.05217(4) Uani 1 1 d . . . . .
C14 C 0.66629(2) 0.75130(2) 0.51869(2) 0.05392(4) Uani 1 1 d . . . . .
H14 H 0.682178 0.771810 0.551731 0.065 Uiso 0.35 1 calc R . . A 1
C15 C 0.62874(2) 0.70031(2) 0.50262(2) 0.04866(3) Uani 1 1 d . . . . .
C16 C 0.61653(2) 0.68690(2) 0.45099(2) 0.04564(3) Uani 1 1 d . . . . .
C17 C 0.57945(2) 0.63601(2) 0.42247(2) 0.04959(3) Uani 1 1 d . . . . .
C18 C 0.56512(2) 0.62444(2) 0.37175(2) 0.05410(4) Uani 1 1 d . . . . .
C19 C 0.52487(2) 0.57356(2) 0.34266(2) 0.05688(4) Uani 1 1 d . . . . .
C20 C 0.51882(2) 0.57583(2) 0.29548(2) 0.06418(4) Uani 1 1 d . . . . .
H20 H 0.494309 0.548140 0.267040 0.077 Uiso 0.15 1 calc R . . B 1
C21 C 0.52870(2) 0.60722(2) 0.20625(2) 0.07385(5) Uani 1 1 d . . . . .
C22 C 0.55653(2) 0.56763(2) 0.18736(2) 0.08019(6) Uani 1 1 d . . . . .
H22 H 0.595465 0.563085 0.206281 0.096 Uiso 1 1 calc R . . . .
C23 C 0.52761(2) 0.53399(2) 0.14029(2) 0.09951(7) Uani 1 1 d . . . . .
C24 C 0.47074(2) 0.54351(2) 0.11369(2) 0.09505(7) Uani 1 1 d . . . . .
H24 H 0.450777 0.521156 0.081638 0.114 Uiso 1 1 calc R . . . .
C25 C 0.44277(2) 0.58298(2) 0.13136(2) 0.08757(6) Uani 1 1 d . . . . .
C26 C 0.47179(2) 0.61479(2) 0.17866(2) 0.07907(6) Uani 1 1 d . . . . .
H26 H 0.452750 0.642002 0.192421 0.095 Uiso 1 1 calc R . . . .
C27 C 0.55421(2) 0.48733(2) 0.12036(2) 0.12031(8) Uani 1 1 d D U . . .
C31 C 0.38445(2) 0.59541(2) 0.10181(2) 0.11026(9) Uani 1 1 d . . . . .
C32 C 0.36323(2) 0.55829(2) 0.04926(2) 0.14026(12) Uani 1 1 d . . . . .
H32A H 0.405705 0.560029 0.034476 0.210 Uiso 1 1 calc GR . . . .
H32B H 0.329020 0.568951 0.029972 0.210 Uiso 1 1 calc GR . . . .
H32C H 0.341524 0.522376 0.050044 0.210 Uiso 1 1 calc GR . . . .
C33 C 0.31940(2) 0.59031(2) 0.12598(2) 0.13199(11) Uani 1 1 d . . . . .
H33A H 0.305369 0.556062 0.132110 0.198 Uiso 1 1 calc GR . . . .
H33B H 0.280097 0.593621 0.104472 0.198 Uiso 1 1 calc GR . . . .
H33C H 0.330860 0.617964 0.156916 0.198 Uiso 1 1 calc GR . . . .
C34 C 0.41072(2) 0.64994(2) 0.09945(2) 0.13753(11) Uani 1 1 d . . . . .
H34A H 0.407753 0.674064 0.129837 0.206 Uiso 1 1 calc GR . . . .
H34B H 0.381466 0.654286 0.072004 0.206 Uiso 1 1 calc GR . . . .
H34C H 0.460316 0.657537 0.094948 0.206 Uiso 1 1 calc GR . . . .
C35 C 0.73512(2) 0.86806(2) 0.29090(2) 0.06950(5) Uani 1 1 d . . . . .
C36 C 0.80441(2) 0.87852(2) 0.28140(2) 0.06856(5) Uani 1 1 d . . . . .
H36 H 0.833092 0.857608 0.288236 0.082 Uiso 1 1 calc R . . . .
C37 C 0.83205(2) 0.92015(2) 0.26163(2) 0.07503(5) Uani 1 1 d . . . . .
C38 C 0.78870(2) 0.94845(2) 0.25135(2) 0.08024(6) Uani 1 1 d . . . . .
H38 H 0.807088 0.976587 0.238363 0.096 Uiso 1 1 calc R . . . .
C39 C 0.71718(2) 0.93801(2) 0.25908(2) 0.07102(5) Uani 1 1 d . . . . .
C40 C 0.69403(2) 0.89831(2) 0.27953(2) 0.07302(5) Uani 1 1 d . . . . .
H40 H 0.647142 0.891186 0.286265 0.088 Uiso 1 1 calc R . . . .
C41 C 0.90792(2) 0.93271(2) 0.25390(2) 0.09160(7) Uani 1 1 d . . . . .
C42 C 0.95840(2) 0.94596(2) 0.30251(2) 0.12786(10) Uani 1 1 d . . . . .
H42A H 0.960314 0.980548 0.322834 0.192 Uiso 1 1 calc GR . . . .
H42B H 1.006135 0.946138 0.296463 0.192 Uiso 1 1 calc GR . . . .
H42C H 0.941041 0.919670 0.319328 0.192 Uiso 1 1 calc GR . . . .
C43 C 0.91810(2) 0.88216(2) 0.22002(2) 0.12162(10) Uani 1 1 d . . . . .
H43A H 0.897628 0.852066 0.231689 0.182 Uiso 1 1 calc GR . . . .
H43B H 0.968975 0.886891 0.220640 0.182 Uiso 1 1 calc GR . . . .
H43C H 0.894045 0.876005 0.186606 0.182 Uiso 1 1 calc GR . . . .
C44 C 0.92876(2) 0.97636(2) 0.23132(2) 0.12616(10) Uani 1 1 d . . . . .
H44A H 0.891503 0.971170 0.203681 0.189 Uiso 1 1 calc GR . . . .
H44B H 0.973652 0.976793 0.219934 0.189 Uiso 1 1 calc GR . . . .
H44C H 0.934786 1.009730 0.255542 0.189 Uiso 1 1 calc GR . . . .
C45 C 0.66952(2) 0.97135(2) 0.24799(2) 0.09469(7) Uani 1 1 d . . . . .
C49 C 0.75551(2) 0.85681(2) 0.52849(2) 0.06218(4) Uani 1 1 d . . . . .
C50 C 0.74372(2) 0.90362(2) 0.54531(2) 0.07515(5) Uani 1 1 d . . . . .
H50 H 0.709600 0.912201 0.525656 0.090 Uiso 1 1 calc R . . . .
C51 C 0.77955(2) 0.94031(2) 0.59056(2) 0.08341(6) Uani 1 1 d . . . . .
C52 C 0.82733(2) 0.92545(2) 0.61745(2) 0.09397(7) Uani 1 1 d . . . . .
H52 H 0.852724 0.949389 0.647862 0.113 Uiso 1 1 calc R . . . .
C53 C 0.84141(2) 0.87795(2) 0.60354(2) 0.08233(6) Uani 1 1 d . . . . .
C54 C 0.80540(2) 0.84493(2) 0.55754(2) 0.07322(5) Uani 1 1 d . . . . .
H54 H 0.815640 0.812935 0.545715 0.088 Uiso 1 1 calc R . . . .
C55 C 0.76885(2) 0.99194(2) 0.60727(2) 0.10965(8) Uani 1 1 d D . . . .
C59 C 0.89554(2) 0.86285(2) 0.63419(2) 0.09883(7) Uani 1 1 d D . . . .
C63 C 0.60395(2) 0.65955(2) 0.52482(2) 0.04806(3) Uani 1 1 d . . . . .
C64 C 0.60928(2) 0.65721(2) 0.57206(2) 0.04951(3) Uani 1 1 d . . . . .
H64 H 0.630475 0.685619 0.600583 0.059 Uiso 1 1 calc R . . . .
C65 C 0.57750(2) 0.60493(2) 0.57020(2) 0.04660(3) Uani 1 1 d . . . . .
C66 C 0.42504(2) 0.41298(2) 0.38966(2) 0.05155(4) Uani 1 1 d . . . . .
C67 C 0.45610(2) 0.46436(2) 0.39144(2) 0.05328(4) Uani 1 1 d . . . . .
C68 C 0.46065(2) 0.48238(2) 0.34962(2) 0.06070(4) Uani 1 1 d . . . . .
H68 H 0.440809 0.462242 0.316830 0.073 Uiso 1 1 calc R . . . .
C69 C 0.49951(2) 0.53494(2) 0.36555(2) 0.05791(4) Uani 1 1 d . . . . .
C70 C 0.51672(2) 0.54620(2) 0.41738(2) 0.05007(3) Uani 1 1 d . . . . .
C71 C 0.56817(2) 0.60781(2) 0.49542(2) 0.04508(3) Uani 1 1 d . . . . .
C72 C 0.39152(2) 0.37356(2) 0.34029(2) 0.05403(4) Uani 1 1 d . . . . .
C73 C 0.43342(2) 0.35568(2) 0.31017(2) 0.06665(5) Uani 1 1 d . . . . .
C74 C 0.40084(2) 0.31928(2) 0.26505(2) 0.07754(5) Uani 1 1 d . . . . .
H74 H 0.429980 0.306914 0.243864 0.093 Uiso 1 1 calc R . . . .
C75 C 0.32736(2) 0.30048(2) 0.25000(2) 0.07443(5) Uani 1 1 d . . . . .
C76 C 0.28766(2) 0.31926(2) 0.28125(2) 0.07194(5) Uani 1 1 d . . . . .
H76 H 0.237315 0.306895 0.271763 0.086 Uiso 1 1 calc R . . . .
C77 C 0.31714(2) 0.35580(2) 0.32658(2) 0.06209(4) Uani 1 1 d . . . . .
C78 C 0.51393(2) 0.37254(2) 0.32474(2) 0.09608(7) Uani 1 1 d . . . . .
H78A H 0.533511 0.409054 0.324970 0.144 Uiso 1 1 calc GR . . . .
H78B H 0.533309 0.350257 0.301318 0.144 Uiso 1 1 calc GR . . . .
H78C H 0.526919 0.369187 0.357333 0.144 Uiso 1 1 calc GR . . . .
C79 C 0.29496(2) 0.25986(2) 0.20214(2) 0.10460(8) Uani 1 1 d . . . . .
H79A H 0.308641 0.228279 0.201973 0.157 Uiso 1 1 calc GR . . . .
H79B H 0.312016 0.273368 0.175784 0.157 Uiso 1 1 calc GR . . . .
H79C H 0.243014 0.251342 0.197334 0.157 Uiso 1 1 calc GR . . . .
C80 C 0.26972(2) 0.37449(2) 0.35942(2) 0.07928(6) Uani 1 1 d . . . . .
H80A H 0.272868 0.361343 0.387946 0.119 Uiso 1 1 calc GR . . . .
H80B H 0.220438 0.361497 0.341696 0.119 Uiso 1 1 calc GR . . . .
H80C H 0.284926 0.412820 0.370037 0.119 Uiso 1 1 calc GR . . . .
C81 C 0.46964(2) 0.27859(2) 0.06079(2) 0.11280(9) Uani 1 1 d . . . . .
C82 C 0.53513(2) 0.30786(2) 0.05729(2) 0.10529(8) Uani 1 1 d . . . . .
C83 C 0.55462(2) 0.32068(2) 0.01488(2) 0.16101(14) Uani 1 1 d . . . . .
H83 H 0.523224 0.312710 -0.015173 0.193 Uiso 1 1 calc R . . . .
C84 C 0.62333(2) 0.34543(2) 0.02397(2) 0.13463(11) Uani 1 1 d . . . . .
H84 H 0.650632 0.357657 0.001771 0.162 Uiso 1 1 calc R . . . .
C85 C 0.64848(2) 0.35024(2) 0.07313(2) 0.10969(8) Uani 1 1 d . . . . .
C86 C 0.71365(2) 0.38081(2) 0.09810(2) 0.09500(7) Uani 1 1 d . . . . .
C87 C 0.73321(2) 0.39641(2) 0.14960(2) 0.07742(5) Uani 1 1 d . . . . .
C88 C 0.79288(2) 0.43682(2) 0.17876(2) 0.07520(5) Uani 1 1 d . . . . .
H88 H 0.830894 0.457054 0.167644 0.090 Uiso 0.7 1 calc R . . C 1
C89 C 0.78573(2) 0.44142(2) 0.22615(2) 0.06820(5) Uani 1 1 d . . . . .
C90 C 0.72278(2) 0.40231(2) 0.22501(2) 0.06536(5) Uani 1 1 d . . . . .
C91 C 0.70427(2) 0.38894(2) 0.26615(2) 0.06454(4) Uani 1 1 d . . . . .
C92 C 0.65527(2) 0.34199(2) 0.26362(2) 0.06717(5) Uani 1 1 d . . . . .
C93 C 0.64899(2) 0.32165(2) 0.30321(2) 0.06630(5) Uani 1 1 d . . . . .
C94 C 0.59971(2) 0.27290(2) 0.28670(2) 0.07539(5) Uani 1 1 d . . . . .
H94 H 0.585627 0.248575 0.304653 0.090 Uiso 0.95 1 calc R . . D 1
C95 C 0.57441(2) 0.26680(2) 0.23694(2) 0.07922(6) Uani 1 1 d . . . . .
C96 C 0.51429(2) 0.22605(2) 0.20714(2) 0.08564(6) Uani 1 1 d . . . . .
C97 C 0.48436(2) 0.22950(2) 0.16291(2) 0.09387(7) Uani 1 1 d . . . . .
C98 C 0.41398(2) 0.19796(2) 0.13630(2) 0.11110(8) Uani 1 1 d . . . . .
H98 H 0.383369 0.169742 0.144385 0.133 Uiso 1 1 calc R . . . .
C99 C 0.39958(2) 0.21572(2) 0.09803(2) 0.11397(9) Uani 1 1 d . . . . .
H99 H 0.356009 0.203343 0.075313 0.137 Uiso 1 1 calc R . . . .
C100 C 0.45982(2) 0.25556(2) 0.09744(2) 0.09694(7) Uani 1 1 d . . . . .
C101 C 0.41059(2) 0.26750(2) 0.01751(2) 0.11788(10) Uani 1 1 d . . . . .
C102 C 0.37943(2) 0.22115(2) -0.01345(2) 0.10338(8) Uani 1 1 d . . . . .
H102 H 0.395726 0.193095 -0.008596 0.124 Uiso 1 1 calc R . . . .
C103 C 0.32427(2) 0.20938(2) -0.05302(2) 0.10691(8) Uani 1 1 d . . . . .
C104 C 0.30707(2) 0.25183(2) -0.06115(2) 0.15487(14) Uani 1 1 d . . . . .
H104 H 0.267748 0.245230 -0.086279 0.186 Uiso 1 1 calc R . . . .
C105 C 0.34408(2) 0.30604(2) -0.03447(2) 0.16534(16) Uani 1 1 d D . . . .
C106 C 0.39260(2) 0.31031(2) 0.00679(2) 0.13848(12) Uani 1 1 d . . . . .
H106 H 0.414759 0.344106 0.028918 0.166 Uiso 1 1 calc R . . . .
C107 C 0.29430(2) 0.15906(2) -0.08804(2) 0.20864(11) Uani 1 1 d D U . . .
C108 C 0.31987(2) 0.11485(2) -0.07784(2) 0.18259(15) Uani 1 1 d D U . . .
H10A H 0.316358 0.114054 -0.044373 0.274 Uiso 1 1 calc GR . . . .
H10B H 0.369505 0.120533 -0.081948 0.274 Uiso 1 1 calc GR . . . .
H10C H 0.290227 0.081467 -0.100625 0.274 Uiso 1 1 calc GR . . . .
C109 C 0.21117(2) 0.14676(2) -0.08144(2) 0.3828(2) Uani 1 1 d D U . . .
H10D H 0.183344 0.112566 -0.103745 0.574 Uiso 1 1 calc R . . . .
H10E H 0.208158 0.146459 -0.047799 0.574 Uiso 1 1 calc R . . . .
H10F H 0.192185 0.173884 -0.088819 0.574 Uiso 1 1 calc R . . . .
C110 C 0.29203(2) 0.15932(2) -0.13968(2) 0.18492(15) Uani 1 1 d D U . . .
H11A H 0.276880 0.123235 -0.160815 0.277 Uiso 1 1 calc GR . . . .
H11B H 0.339485 0.177581 -0.143930 0.277 Uiso 1 1 calc GR . . . .
H11C H 0.258229 0.177314 -0.148345 0.277 Uiso 1 1 calc GR . . . .
C111 C 0.32165(2) 0.34800(2) -0.04734(2) 0.42732(11) Uani 1 1 d D U . . .
C112 C 0.33100(2) 0.34846(2) -0.09863(2) 0.28030(14) Uani 1 1 d D U . . .
H11D H 0.315663 0.376859 -0.106510 0.420 Uiso 1 1 calc R . . . .
H11E H 0.381229 0.353876 -0.101010 0.420 Uiso 1 1 calc R . . . .
H11F H 0.302165 0.314942 -0.121598 0.420 Uiso 1 1 calc R . . . .
C113 C 0.24224(2) 0.33745(2) -0.04646(2) 0.47084(13) Uani 1 1 d D U . . .
H11G H 0.235852 0.357703 -0.015099 0.706 Uiso 1 1 calc GR . . . .
H11H H 0.220225 0.300082 -0.050875 0.706 Uiso 1 1 calc GR . . . .
H11I H 0.219717 0.347799 -0.072842 0.706 Uiso 1 1 calc GR . . . .
C114 C 0.35468(2) 0.40253(2) -0.01120(2) 0.29731(15) Uani 1 1 d D U . . .
H11J H 0.336426 0.427832 -0.022981 0.446 Uiso 1 1 calc R . . . .
H11K H 0.342197 0.402033 0.020686 0.446 Uiso 1 1 calc R . . . .
H11L H 0.406551 0.412615 -0.008180 0.446 Uiso 1 1 calc R . . . .
C116 C 0.78696(2) 0.45152(2) 0.06866(2) 0.12635(10) Uani 1 1 d . . . . .
H116 H 0.768727 0.475073 0.089756 0.152 Uiso 1 1 calc DR . . . .
C117 C 0.83188(2) 0.47211(2) 0.04075(2) 0.13890(12) Uani 1 1 d . . . . .
C118 C 0.84979(2) 0.43519(2) 0.00936(2) 0.15119(13) Uani 1 1 d . . . . .
H118 H 0.883171 0.446870 -0.009804 0.181 Uiso 1 1 calc R . . . .
C119 C 0.82597(2) 0.38482(2) 0.00249(2) 0.13869(12) Uani 1 1 d . . . . .
C120 C 0.78501(2) 0.36807(2) 0.03418(2) 0.12890(11) Uani 1 1 d . . . . .
H120 H 0.769584 0.331677 0.031082 0.155 Uiso 1 1 calc R . . . .
C121 C 0.85246(2) 0.53210(2) 0.04483(2) 0.14244(12) Uani 1 1 d D . . . .
C122 C 0.83662(2) 0.54065(2) -0.00170(2) 0.21277(17) Uani 1 1 d D U . . .
H12A H 0.788115 0.543121 -0.006852 0.319 Uiso 1 1 calc GR . . . .
H12B H 0.840520 0.511405 -0.027413 0.319 Uiso 1 1 calc GR . . . .
H12C H 0.870402 0.573267 -0.002628 0.319 Uiso 1 1 calc GR . . . .
C123 C 0.92512(2) 0.55197(2) 0.07054(2) 0.2844(2) Uani 1 1 d D U . . .
H12D H 0.927894 0.543285 0.101524 0.427 Uiso 1 1 calc R . . . .
H12E H 0.955064 0.536100 0.050708 0.427 Uiso 1 1 calc R . . . .
H12F H 0.941827 0.590041 0.076877 0.427 Uiso 1 1 calc R . . . .
C124 C 0.80561(2) 0.55986(2) 0.07669(2) 0.4025(2) Uani 1 1 d D U . . .
H12G H 0.813154 0.555945 0.109566 0.604 Uiso 1 1 calc DR . . . .
H12H H 0.819479 0.597114 0.078576 0.604 Uiso 1 1 calc R . . . .
H12I H 0.755232 0.543685 0.061627 0.604 Uiso 1 1 calc R . . . .
C125 C 0.84355(2) 0.34234(2) -0.03638(2) 0.21376(11) Uani 1 1 d D U . . .
C126 C 0.86110(2) 0.36565(2) -0.08112(2) 0.23228(18) Uani 1 1 d D U . . .
H12J H 0.872209 0.339574 -0.106406 0.348 Uiso 1 1 calc GR . . . .
H12K H 0.902051 0.397340 -0.069540 0.348 Uiso 1 1 calc GR . . . .
H12L H 0.819728 0.374232 -0.094663 0.348 Uiso 1 1 calc GR . . . .
C127 C 0.77849(2) 0.29771(2) -0.06394(2) 0.24182(19) Uani 1 1 d . U . . .
H12M H 0.792498 0.272120 -0.087898 0.363 Uiso 1 1 calc R . . . .
H12N H 0.755642 0.280883 -0.041094 0.363 Uiso 1 1 calc R . . . .
H12O H 0.745036 0.311112 -0.080744 0.363 Uiso 1 1 calc R . . . .
C128 C 0.90194(3) 0.32916(2) -0.00498(2) 0.3583(2) Uani 1 1 d . U . . .
H12P H 0.941253 0.361155 0.011044 0.537 Uiso 1 1 calc R . . . .
H12Q H 0.881324 0.314408 0.019745 0.537 Uiso 1 1 calc R . . . .
H12R H 0.919804 0.303665 -0.026067 0.537 Uiso 1 1 calc R . . . .
C129 C 0.47670(2) 0.18540(2) 0.22891(2) 0.08921(6) Uani 1 1 d . . . . .
C130 C 0.47225(2) 0.13345(2) 0.20957(2) 0.10797(8) Uani 1 1 d . . . . .
H130 H 0.494254 0.123885 0.182511 0.130 Uiso 1 1 calc R . . . .
C131 C 0.43595(2) 0.09459(2) 0.22905(2) 0.10232(8) Uani 1 1 d . . . . .
C132 C 0.40805(2) 0.11058(2) 0.27058(2) 0.09560(7) Uani 1 1 d . . . . .
H132 H 0.385678 0.085041 0.285386 0.115 Uiso 1 1 calc R . . . .
C133 C 0.41171(2) 0.16174(2) 0.29081(2) 0.08753(6) Uani 1 1 d . . . . .
C134 C 0.44702(2) 0.19853(2) 0.26954(2) 0.08629(6) Uani 1 1 d . . . . .
H134 H 0.450916 0.234258 0.283548 0.104 Uiso 1 1 calc R . . . .
C135 C 0.43136(2) 0.03834(2) 0.20845(2) 0.12264(8) Uani 1 1 d . U . . .
C136 C 0.48356(2) 0.02969(2) 0.17720(2) 0.21171(17) Uani 1 1 d . U . . .
H13A H 0.469590 0.035691 0.145928 0.318 Uiso 1 1 calc GR . . . .
H13B H 0.485132 -0.006364 0.171621 0.318 Uiso 1 1 calc GR . . . .
H13C H 0.530697 0.053987 0.193254 0.318 Uiso 1 1 calc GR . . . .
C137 C 0.35559(2) 0.00894(2) 0.18825(2) 0.2843(2) Uani 1 1 d . U . . .
H13D H 0.326421 0.032433 0.195743 0.426 Uiso 1 1 calc GR . . . .
H13E H 0.340872 -0.019791 0.202777 0.426 Uiso 1 1 calc GR . . . .
H13F H 0.349287 -0.005298 0.152851 0.426 Uiso 1 1 calc GR . . . .
C138 C 0.44902(2) 0.01300(2) 0.25021(2) 0.19991(16) Uani 1 1 d . U . . .
H13G H 0.489431 0.037879 0.274700 0.300 Uiso 1 1 calc GR . . . .
H13H H 0.461095 -0.018968 0.236148 0.300 Uiso 1 1 calc GR . . . .
H13I H 0.407445 0.004433 0.265580 0.300 Uiso 1 1 calc GR . . . .
C139 C 0.38257(2) 0.18106(2) 0.33723(2) 0.08507(6) Uani 1 1 d . . . . .
C140 C 0.32753(2) 0.20718(2) 0.32573(2) 0.08825(6) Uani 1 1 d . . . . .
H14A H 0.348905 0.236218 0.312960 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.310425 0.220578 0.355460 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.287529 0.181701 0.301304 0.132 Uiso 1 1 calc GR . . . .
C141 C 0.34857(2) 0.13711(2) 0.35685(2) 0.11575(9) Uani 1 1 d . . . . .
H14D H 0.299678 0.119590 0.338969 0.174 Uiso 1 1 calc GR . . . .
H14E H 0.347999 0.151003 0.391482 0.174 Uiso 1 1 calc GR . . . .
H14F H 0.375779 0.111971 0.352941 0.174 Uiso 1 1 calc GR . . . .
C142 C 0.44091(2) 0.22070(2) 0.37772(2) 0.09044(7) Uani 1 1 d . . . . .
H14G H 0.478286 0.205123 0.385150 0.136 Uiso 1 1 calc GR . . . .
H14H H 0.420869 0.230865 0.406906 0.136 Uiso 1 1 calc GR . . . .
H14I H 0.461203 0.251680 0.367219 0.136 Uiso 1 1 calc GR . . . .
C143 C 0.82456(2) 0.47452(2) 0.27300(2) 0.06141(4) Uani 1 1 d . . . . .
C144 C 0.88390(2) 0.51762(2) 0.28989(2) 0.05891(4) Uani 1 1 d . . . . .
H144 H 0.913531 0.533554 0.270636 0.071 Uiso 1 1 calc R . . . .
C145 C 0.89247(2) 0.53358(2) 0.34057(2) 0.05427(4) Uani 1 1 d . . . . .
C146 C 0.94242(2) 0.57817(2) 0.37060(2) 0.05229(4) Uani 1 1 d . . . . .
C147 C 0.94429(2) 0.59689(2) 0.42062(2) 0.05357(4) Uani 1 1 d . . . . .
C148 C 0.99047(2) 0.64496(2) 0.45058(2) 0.05567(4) Uani 1 1 d . . . . .
H148 H 1.026194 0.668965 0.441042 0.067 Uiso 1 1 calc R . . . .
C149 C 0.97420(2) 0.65059(2) 0.49603(2) 0.05167(4) Uani 1 1 d . . . . .
C150 C 0.91856(2) 0.60351(2) 0.49248(2) 0.05297(4) Uani 1 1 d . . . . .
C151 C 0.85236(2) 0.54504(2) 0.53039(2) 0.05290(4) Uani 1 1 d . . . . .
C152 C 0.83565(2) 0.53084(2) 0.57359(2) 0.05417(4) Uani 1 1 d . . . . .
C153 C 0.79647(2) 0.47940(2) 0.55820(2) 0.05256(4) Uani 1 1 d . . . . .
H153 H 0.777989 0.458219 0.578048 0.063 Uiso 1 1 calc R . . . .
C154 C 0.78872(2) 0.46374(2) 0.50692(2) 0.05045(4) Uani 1 1 d . . . . .
C155 C 0.74967(2) 0.41341(2) 0.47798(2) 0.05031(3) Uani 1 1 d . . . . .
C156 C 0.73906(2) 0.39960(2) 0.42746(2) 0.05353(4) Uani 1 1 d . . . . .
C157 C 0.69348(2) 0.35159(2) 0.39665(2) 0.06157(4) Uani 1 1 d . . . . .
H157 H 0.669947 0.322271 0.406620 0.074 Uiso 1 1 calc R . . . .
C158 C 0.68907(2) 0.35458(2) 0.35007(2) 0.06100(4) Uani 1 1 d . . . . .
C159 C 0.73431(2) 0.40540(2) 0.35374(2) 0.05599(4) Uani 1 1 d . . . . .
C160 C 0.80048(2) 0.46492(2) 0.31535(2) 0.05715(4) Uani 1 1 d . . . . .
C161 C 0.99738(2) 0.60970(2) 0.34891(2) 0.05936(4) Uani 1 1 d . . . . .
C162 C 1.06099(2) 0.59592(2) 0.34474(2) 0.08134(6) Uani 1 1 d . . . . .
C163 C 1.11016(2) 0.62478(2) 0.32360(2) 0.12716(10) Uani 1 1 d . . . . .
H163 H 1.151774 0.614990 0.318331 0.153 Uiso 1 1 calc R . . . .
C164 C 1.10077(2) 0.66667(2) 0.31015(2) 0.16493(11) Uani 1 1 d . . . . .
C165 C 1.03675(2) 0.67885(2) 0.31329(2) 0.11578(8) Uani 1 1 d . . . . .
H165 H 1.028690 0.706448 0.301565 0.139 Uiso 1 1 calc R . . . .
C166 C 0.98488(2) 0.65047(2) 0.33362(2) 0.07446(5) Uani 1 1 d . . . . .
C167 C 1.07275(2) 0.55049(2) 0.35858(2) 0.09947(7) Uani 1 1 d . . . . .
H16A H 1.071459 0.555282 0.393271 0.149 Uiso 1 1 calc GR . . . .
H16B H 1.119268 0.547370 0.352402 0.149 Uiso 1 1 calc GR . . . .
H16C H 1.035338 0.518628 0.339265 0.149 Uiso 1 1 calc GR . . . .
C168 C 1.15332(2) 0.69516(2) 0.28215(2) 0.25592(17) Uani 1 1 d . U . . .
H16D H 1.131354 0.716784 0.267086 0.384 Uiso 1 1 calc GR . . . .
H16E H 1.164523 0.669203 0.256801 0.384 Uiso 1 1 calc GR . . . .
H16F H 1.197173 0.717435 0.304929 0.384 Uiso 1 1 calc GR . . . .
C169 C 0.91910(2) 0.66564(2) 0.33947(2) 0.08819(6) Uani 1 1 d . . . . .
H16G H 0.878088 0.634091 0.331160 0.132 Uiso 1 1 calc GR . . . .
H16H H 0.912454 0.686963 0.317793 0.132 Uiso 1 1 calc GR . . . .
H16I H 0.923379 0.685871 0.373315 0.132 Uiso 1 1 calc GR . . . .
C170 C 0.71515(2) 0.37424(2) 0.50175(2) 0.05529(4) Uani 1 1 d . . . . .
C171 C 0.75307(2) 0.34489(2) 0.51886(2) 0.06923(5) Uani 1 1 d . . . . .
C172 C 0.71890(2) 0.30873(2) 0.54023(2) 0.10800(8) Uani 1 1 d . . . . .
H172 H 0.745350 0.289885 0.553895 0.130 Uiso 1 1 calc R . . . .
C173 C 0.64562(2) 0.29827(2) 0.54279(2) 0.13315(9) Uani 1 1 d . . . . .
C174 C 0.61331(2) 0.32654(2) 0.52684(2) 0.12155(8) Uani 1 1 d . . . . .
H174 H 0.564701 0.320611 0.529635 0.146 Uiso 1 1 calc R . . . .
C175 C 0.64338(2) 0.36664(2) 0.50497(2) 0.08227(6) Uani 1 1 d . . . . .
C176 C 0.82883(2) 0.35109(2) 0.51244(2) 0.09985(7) Uani 1 1 d . . . . .
H17A H 0.830225 0.339331 0.477691 0.150 Uiso 1 1 calc GR . . . .
H17B H 0.848637 0.330007 0.529618 0.150 Uiso 1 1 calc GR . . . .
H17C H 0.857006 0.387973 0.525827 0.150 Uiso 1 1 calc GR . . . .
C177 C 0.60829(2) 0.25891(2) 0.56591(2) 0.23368(16) Uani 1 1 d . U . . .
H17D H 0.630171 0.269002 0.600409 0.351 Uiso 1 1 calc GR . . . .
H17E H 0.612132 0.224501 0.549497 0.351 Uiso 1 1 calc GR . . . .
H17F H 0.558000 0.257324 0.563040 0.351 Uiso 1 1 calc GR . . . .
C178 C 0.60215(2) 0.39873(2) 0.48797(2) 0.11144(9) Uani 1 1 d . . . . .
H17G H 0.590270 0.420909 0.516043 0.167 Uiso 1 1 calc GR . . . .
H17H H 0.558241 0.375655 0.465707 0.167 Uiso 1 1 calc GR . . . .
H17I H 0.630740 0.420796 0.470946 0.167 Uiso 1 1 calc GR . . . .
C179 C 1.00259(2) 0.68867(2) 0.54200(2) 0.05515(4) Uani 1 1 d . . . . .
C180 C 1.05815(2) 0.73421(2) 0.56087(2) 0.05913(4) Uani 1 1 d . . . . .
H180 H 1.090810 0.750312 0.543357 0.071 Uiso 0.65 1 calc R . . E 1
C181 C 1.05765(2) 0.75260(2) 0.61111(2) 0.06239(4) Uani 1 1 d . . . . .
C182 C 1.10215(2) 0.80023(2) 0.64312(2) 0.06960(5) Uani 1 1 d . . . . .
C183 C 1.08855(2) 0.82051(2) 0.68762(2) 0.07389(5) Uani 1 1 d . . . . .
C184 C 1.12180(2) 0.87412(2) 0.71598(2) 0.09421(7) Uani 1 1 d . . . . .
H184 H 1.162304 0.897846 0.710450 0.113 Uiso 1 1 calc R . . . .
C185 C 1.08503(2) 0.88439(2) 0.75166(2) 0.10092(8) Uani 1 1 d . . . . .
H185 H 1.093066 0.917232 0.774984 0.121 Uiso 1 1 calc R . . . .
C186 C 1.03057(2) 0.83593(2) 0.74803(2) 0.07514(5) Uani 1 1 d . . . . .
C187 C 0.98528(2) 0.82896(2) 0.78115(2) 0.08055(6) Uani 1 1 d . . . . .
C188 C 0.94823(2) 0.77922(2) 0.78214(2) 0.07638(5) Uani 1 1 d . . . . .
C189 C 0.91841(2) 0.76844(2) 0.82267(2) 0.08687(6) Uani 1 1 d . . . . .
H189 H 0.912489 0.793439 0.849857 0.104 Uiso 1 1 calc R . . . .
C190 C 0.90036(2) 0.71682(2) 0.81540(2) 0.09031(7) Uani 1 1 d . . . . .
H190 H 0.881371 0.698689 0.837354 0.108 Uiso 1 1 calc R . . . .
C191 C 0.91456(2) 0.69330(2) 0.76864(2) 0.07084(5) Uani 1 1 d . . . . .
C192 C 0.89726(2) 0.64036(2) 0.74590(2) 0.06719(5) Uani 1 1 d . . . . .
C193 C 0.89739(2) 0.62145(2) 0.69632(2) 0.05788(4) Uani 1 1 d . . . . .
C194 C 0.86248(2) 0.56883(2) 0.66743(2) 0.06043(4) Uani 1 1 d . . . . .
H194 H 0.842961 0.539770 0.678975 0.073 Uiso 0.7 1 calc R . . F 1
C195 C 0.86260(2) 0.56839(2) 0.61976(2) 0.05460(4) Uani 1 1 d . . . . .
C196 C 0.90156(2) 0.61987(2) 0.62028(2) 0.05670(4) Uani 1 1 d . . . . .
C197 C 0.92058(2) 0.63275(2) 0.57900(2) 0.05319(4) Uani 1 1 d . . . . .
C198 C 0.97128(2) 0.67952(2) 0.58255(2) 0.05377(4) Uani 1 1 d . . . . .
C199 C 1.16250(2) 0.83231(2) 0.62499(2) 0.07249(5) Uani 1 1 d . . . . .
C200 C 1.22785(2) 0.82515(2) 0.63008(2) 0.08247(6) Uani 1 1 d . . . . .
H200 H 1.235018 0.798839 0.644165 0.099 Uiso 1 1 calc R . . . .
C201 C 1.28450(2) 0.85548(2) 0.61513(2) 0.09142(7) Uani 1 1 d . . . . .
C202 C 1.27145(2) 0.89364(2) 0.59546(2) 0.08601(6) Uani 1 1 d . . . . .
H202 H 1.309625 0.915316 0.585672 0.103 Uiso 1 1 calc R . . . .
C203 C 1.20489(2) 0.90197(2) 0.58923(2) 0.07500(5) Uani 1 1 d . . . . .
C204 C 1.15114(2) 0.86971(2) 0.60411(2) 0.07085(5) Uani 1 1 d . . . . .
H204 H 1.104819 0.873496 0.599771 0.085 Uiso 1 1 calc R . . . .
C205 C 1.35733(2) 0.84535(2) 0.62026(2) 0.10602(8) Uani 1 1 d . . . . .
C206 C 1.34781(2) 0.79185(2) 0.58766(2) 0.15464(14) Uani 1 1 d . . . . .
H20A H 1.335581 0.766124 0.605843 0.232 Uiso 1 1 calc GR . . . .
H20B H 1.392158 0.790815 0.575994 0.232 Uiso 1 1 calc GR . . . .
H20C H 1.309455 0.783570 0.559791 0.232 Uiso 1 1 calc GR . . . .
C207 C 1.38238(2) 0.85011(2) 0.67316(2) 0.15908(14) Uani 1 1 d . . . . .
H20D H 1.361682 0.873830 0.693943 0.239 Uiso 1 1 calc GR . . . .
H20E H 1.434405 0.864022 0.681210 0.239 Uiso 1 1 calc GR . . . .
H20F H 1.367273 0.815560 0.678580 0.239 Uiso 1 1 calc GR . . . .
C208 C 1.41354(2) 0.88453(2) 0.60821(2) 0.14198(13) Uani 1 1 d . . . . .
H20G H 1.391913 0.900272 0.585977 0.213 Uiso 1 1 calc GR . . . .
H20H H 1.446083 0.867568 0.592518 0.213 Uiso 1 1 calc GR . . . .
H20I H 1.440019 0.911815 0.638118 0.213 Uiso 1 1 calc GR . . . .
C209 C 1.18906(2) 0.94311(2) 0.56747(2) 0.08188(6) Uani 1 1 d . . . . .
C210 C 1.15381(2) 0.97655(2) 0.60022(2) 0.08845(6) Uani 1 1 d . . . . .
H21A H 1.105932 0.955384 0.600872 0.133 Uiso 1 1 calc GR . . . .
H21B H 1.150538 1.005899 0.587712 0.133 Uiso 1 1 calc GR . . . .
H21C H 1.182139 0.990016 0.633279 0.133 Uiso 1 1 calc GR . . . .
C211 C 1.25432(2) 0.97920(2) 0.55847(2) 0.10058(8) Uani 1 1 d . . . . .
H21D H 1.291469 0.992080 0.587769 0.151 Uiso 1 1 calc GR . . . .
H21E H 1.242541 1.008846 0.550582 0.151 Uiso 1 1 calc GR . . . .
H21F H 1.271515 0.960213 0.531189 0.151 Uiso 1 1 calc GR . . . .
C212 C 1.13697(2) 0.91586(2) 0.51878(2) 0.09942(8) Uani 1 1 d . . . . .
H21G H 1.159719 0.896111 0.495730 0.149 Uiso 1 1 calc GR . . . .
H21H H 1.123718 0.942177 0.505553 0.149 Uiso 1 1 calc GR . . . .
H21I H 1.094221 0.891897 0.523976 0.149 Uiso 1 1 calc GR . . . .
C213 C 0.98004(2) 0.87494(2) 0.81858(2) 0.09287(7) Uani 1 1 d . . . . .
C214 C 1.03418(2) 0.90532(2) 0.85669(2) 0.10375(8) Uani 1 1 d . . . . .
H214 H 1.076937 0.896149 0.860539 0.124 Uiso 1 1 calc R . . . .
C215 C 1.02823(2) 0.94893(2) 0.88966(2) 0.12281(10) Uani 1 1 d . . . . .
C216 C 0.96679(2) 0.96154(2) 0.88348(2) 0.13625(10) Uani 1 1 d . . . . .
H216 H 0.963061 0.991988 0.905681 0.163 Uiso 1 1 calc DR . . . .
C217 C 0.91057(2) 0.93284(2) 0.84722(2) 0.12217(9) Uani 1 1 d . . . . .
C218 C 0.91655(2) 0.88885(2) 0.81364(2) 0.10695(8) Uani 1 1 d . . . . .
H218 H 0.878111 0.868396 0.787615 0.128 Uiso 1 1 calc R . . . .
C219 C 1.09341(2) 0.98354(2) 0.93042(2) 0.14104(9) Uani 1 1 d . U . . .
C220 C 1.15997(2) 0.99084(2) 0.91186(2) 0.19915(16) Uani 1 1 d . U . . .
H22A H 1.168786 0.956998 0.900822 0.299 Uiso 1 1 calc GR . . . .
H22B H 1.199267 1.014671 0.937817 0.299 Uiso 1 1 calc GR . . . .
H22C H 1.156492 1.005747 0.884496 0.299 Uiso 1 1 calc GR . . . .
C221 C 1.10448(2) 0.94861(2) 0.96364(2) 0.19688(16) Uani 1 1 d . U . . .
H22D H 1.058259 0.929781 0.969298 0.295 Uiso 1 1 calc GR . . . .
H22E H 1.134722 0.970644 0.994863 0.295 Uiso 1 1 calc GR . . . .
H22F H 1.127431 0.923405 0.947683 0.295 Uiso 1 1 calc GR . . . .
C222 C 1.08341(2) 1.03037(2) 0.95884(2) 0.20905(16) Uani 1 1 d . U . . .
H22G H 1.074829 1.051749 0.937647 0.314 Uiso 1 1 calc GR . . . .
H22H H 1.126125 1.050086 0.983725 0.314 Uiso 1 1 calc GR . . . .
H22I H 1.042411 1.021424 0.974659 0.314 Uiso 1 1 calc GR . . . .
C223 C 0.84137(2) 0.94729(2) 0.84211(2) 0.14740(9) Uani 1 1 d D U . . .
C224 C 0.77604(2) 0.90216(2) 0.82237(2) 0.22042(17) Uani 1 1 d D U . . .
H22J H 0.779221 0.881932 0.790042 0.331 Uiso 1 1 calc GR . . . .
H22K H 0.734488 0.914865 0.819801 0.331 Uiso 1 1 calc GR . . . .
H22L H 0.771210 0.879840 0.844215 0.331 Uiso 1 1 calc GR . . . .
C225 C 0.85237(3) 0.98573(2) 0.81125(2) 0.2889(2) Uani 1 1 d D U . . .
H22M H 0.900473 1.010437 0.822135 0.433 Uiso 1 1 calc GR . . . .
H22N H 0.817351 1.004969 0.814989 0.433 Uiso 1 1 calc GR . . . .
H22O H 0.846309 0.966329 0.776919 0.433 Uiso 1 1 calc GR . . . .
C226 C 0.83557(2) 0.98442(2) 0.88419(2) 0.24382(18) Uani 1 1 d . U . . .
H22P H 0.785374 0.978283 0.886932 0.366 Uiso 1 1 calc GR . . . .
H22Q H 0.855233 1.019814 0.881448 0.366 Uiso 1 1 calc GR . . . .
H22R H 0.862103 0.980770 0.913210 0.366 Uiso 1 1 calc DGR . . . .
C227 C 0.86816(2) 0.60351(2) 0.77365(2) 0.07345(5) Uani 1 1 d . . . . .
C228 C 0.90637(2) 0.57189(2) 0.78546(2) 0.09528(7) Uani 1 1 d . . . . .
H228 H 0.950360 0.573118 0.774885 0.114 Uiso 1 1 calc R . . . .
C229 C 0.88137(2) 0.53825(2) 0.81263(2) 0.10761(8) Uani 1 1 d . . . . .
C230 C 0.81685(2) 0.53708(2) 0.82561(2) 0.10441(8) Uani 1 1 d . . . . .
H230 H 0.799353 0.513886 0.843982 0.125 Uiso 1 1 calc R . . . .
C231 C 0.77482(2) 0.56687(2) 0.81423(2) 0.10052(8) Uani 1 1 d . . . . .
C232 C 0.80316(2) 0.59995(2) 0.78741(2) 0.08072(6) Uani 1 1 d . . . . .
H232 H 0.776506 0.621091 0.778127 0.097 Uiso 1 1 calc R . . . .
C233 C 0.92854(2) 0.50901(2) 0.83003(2) 0.15285(10) Uani 1 1 d D U . . .
C234 C 0.96801(2) 0.49009(2) 0.79185(2) 0.19175(15) Uani 1 1 d . U . . .
H23A H 0.938490 0.481203 0.759593 0.288 Uiso 1 1 calc GR . . . .
H23B H 0.979305 0.458991 0.796499 0.288 Uiso 1 1 calc GR . . . .
H23C H 1.012202 0.517627 0.794338 0.288 Uiso 1 1 calc GR . . . .
C235 C 0.98750(3) 0.55053(2) 0.87517(2) 0.3606(2) Uani 1 1 d D U . . .
H23D H 1.013143 0.580255 0.864714 0.541 Uiso 1 1 calc R . . . .
H23E H 0.964002 0.562934 0.901880 0.541 Uiso 1 1 calc R . . . .
H23F H 1.021173 0.533623 0.886337 0.541 Uiso 1 1 calc R . . . .
C236 C 0.89765(2) 0.46895(2) 0.85359(2) 0.2617(2) Uani 1 1 d . U . . .
H23G H 0.867897 0.481876 0.875613 0.393 Uiso 1 1 calc GR . . . .
H23H H 0.935981 0.461354 0.872195 0.393 Uiso 1 1 calc GR . . . .
H23I H 0.868511 0.436956 0.828645 0.393 Uiso 1 1 calc GR . . . .
C237 C 0.70307(2) 0.56625(2) 0.83046(2) 0.12518(10) Uani 1 1 d . . . . .
C238 C 0.67043(2) 0.60203(2) 0.81771(2) 0.17338(13) Uani 1 1 d . . . . .
H23J H 0.702490 0.637736 0.831959 0.260 Uiso 1 1 calc GR . . . .
H23K H 0.625889 0.598820 0.830164 0.260 Uiso 1 1 calc GR . . . .
H23L H 0.660290 0.594331 0.782170 0.260 Uiso 1 1 calc GR . . . .
C239 C 0.71061(2) 0.56751(2) 0.88461(2) 0.15930(14) Uani 1 1 d . . . . .
H23M H 0.721189 0.535905 0.888455 0.239 Uiso 1 1 calc GR . . . .
H23N H 0.666034 0.568969 0.895745 0.239 Uiso 1 1 calc GR . . . .
H23O H 0.749397 0.598457 0.904031 0.239 Uiso 1 1 calc GR . . . .
C240 C 0.65041(2) 0.50926(2) 0.80276(2) 0.17036(15) Uani 1 1 d D . . . .
H24A H 0.655755 0.499894 0.768587 0.256 Uiso 1 1 calc GR . . . .
H24B H 0.601229 0.509000 0.804453 0.256 Uiso 1 1 calc GR . . . .
H24C H 0.661884 0.483863 0.818217 0.256 Uiso 1 1 calc GR . . . .
C28 C 0.62344(2) 0.49160(2) 0.14652(2) 0.17540(16) Uani 0.8169(2) 1 d . U . G 1
H28A H 0.657230 0.525376 0.148490 0.263 Uiso 0.8169(2) 1 calc GR . . G 1
H28B H 0.640419 0.463249 0.129242 0.263 Uiso 0.8169(2) 1 calc GR . . G 1
H28C H 0.619358 0.489054 0.179470 0.263 Uiso 0.8169(2) 1 calc GR . . G 1
C29 C 0.50002(2) 0.43856(2) 0.10622(2) 0.20997(19) Uani 0.8169(2) 1 d . U . G 1
H29A H 0.472670 0.436082 0.132334 0.315 Uiso 0.8169(2) 1 calc GR . . G 1
H29B H 0.521645 0.410123 0.100062 0.315 Uiso 0.8169(2) 1 calc GR . . G 1
H29C H 0.468283 0.435759 0.076490 0.315 Uiso 0.8169(2) 1 calc GR . . G 1
C30 C 0.56589(4) 0.49493(3) 0.06873(2) 0.3785(2) Uani 0.8169(2) 1 d D U . G 1
H30A H 0.602954 0.528011 0.073215 0.568 Uiso 0.8169(2) 1 calc R . . G 1
H30B H 0.580588 0.465903 0.050259 0.568 Uiso 0.8169(2) 1 calc R . . G 1
H30C H 0.521343 0.495572 0.050822 0.568 Uiso 0.8169(2) 1 calc R . . G 1
C46 C 0.70231(2) 1.00462(2) 0.21367(2) 0.10196(10) Uani 0.73701(18) 1 d . U . H
1
H46A H 0.745140 1.032729 0.232285 0.153 Uiso 0.73701(18) 1 calc GR . . H 1
H46B H 0.667274 1.019792 0.201267 0.153 Uiso 0.73701(18) 1 calc GR . . H 1
H46C H 0.714753 0.981872 0.186278 0.153 Uiso 0.73701(18) 1 calc GR . . H 1
C47 C 0.60177(2) 0.93643(2) 0.21699(2) 0.12812(12) Uani 0.73701(18) 1 d . U . H
1
H47A H 0.609963 0.921420 0.184358 0.192 Uiso 0.73701(18) 1 calc GR . . H 1
H47B H 0.568006 0.956378 0.214726 0.192 Uiso 0.73701(18) 1 calc GR . . H 1
H47C H 0.582211 0.908232 0.231236 0.192 Uiso 0.73701(18) 1 calc GR . . H 1
C48 C 0.66899(2) 1.00883(2) 0.29240(2) 0.14819(15) Uani 0.73701(18) 1 d . U . H
1
H48A H 0.665211 0.992007 0.318615 0.222 Uiso 0.73701(18) 1 calc GR . . H 1
H48B H 0.628237 1.022024 0.287761 0.222 Uiso 0.73701(18) 1 calc GR . . H 1
H48C H 0.713161 1.037992 0.301078 0.222 Uiso 0.73701(18) 1 calc GR . . H 1
C56 C 0.83581(2) 1.03525(2) 0.60562(2) 0.16132(16) Uani 0.7238(2) 1 d . U . I 1
H56A H 0.876167 1.036184 0.629068 0.242 Uiso 0.7238(2) 1 calc GR . . I 1
H56B H 0.826709 1.069199 0.613972 0.242 Uiso 0.7238(2) 1 calc GR . . I 1
H56C H 0.846887 1.027748 0.572777 0.242 Uiso 0.7238(2) 1 calc GR . . I 1
C57 C 0.70703(2) 0.99872(2) 0.57912(2) 0.14232(14) Uani 0.7238(2) 1 d . U . I 1
H57A H 0.722974 1.017141 0.555410 0.213 Uiso 0.7238(2) 1 calc GR . . I 1
H57B H 0.683982 1.019175 0.601306 0.213 Uiso 0.7238(2) 1 calc GR . . I 1
H57C H 0.673061 0.964349 0.561941 0.213 Uiso 0.7238(2) 1 calc GR . . I 1
C58 C 0.75889(2) 1.00330(2) 0.66010(2) 0.17239(17) Uani 0.7238(2) 1 d D U . I 1
H58A H 0.708128 0.991139 0.661166 0.259 Uiso 0.7238(2) 1 calc GR . . I 1
H58B H 0.777540 1.041040 0.675978 0.259 Uiso 0.7238(2) 1 calc GR . . I 1
H58C H 0.784593 0.985031 0.677148 0.259 Uiso 0.7238(2) 1 calc GR . . I 1
C60A C 0.94367(4) 0.90660(2) 0.67607(2) 0.1967(2) Uani 0.4337(2) 1 d D U . J 1
H60A H 0.984738 0.896423 0.687564 0.295 Uiso 0.4337(2) 1 calc GR . . J 1
H60B H 0.917570 0.913946 0.702621 0.295 Uiso 0.4337(2) 1 calc GR . . J 1
H60C H 0.960127 0.937998 0.665370 0.295 Uiso 0.4337(2) 1 calc GR . . J 1
C61A C 0.94313(2) 0.83792(2) 0.60078(2) 0.14279(19) Uani 0.4337(2) 1 d D U . J
1
H61A H 0.912912 0.813797 0.570336 0.214 Uiso 0.4337(2) 1 calc GR . . J 1
H61B H 0.967200 0.818799 0.617862 0.214 Uiso 0.4337(2) 1 calc GR . . J 1
H61C H 0.978723 0.865740 0.593471 0.214 Uiso 0.4337(2) 1 calc GR . . J 1
C62A C 0.86132(3) 0.82048(2) 0.65548(2) 0.11985(17) Uani 0.4337(2) 1 d . U . J
1
H62A H 0.821960 0.828834 0.670141 0.180 Uiso 0.4337(2) 1 calc GR . . J 1
H62B H 0.896534 0.817689 0.680518 0.180 Uiso 0.4337(2) 1 calc GR . . J 1
H62C H 0.843041 0.787151 0.629735 0.180 Uiso 0.4337(2) 1 calc GR . . J 1
Cl1 Cl 0.46136(2) 0.52955(2) 0.25103(2) 0.16283(11) Uani 0.35 1 d D . . K 2
Cl2 Cl 0.68671(3) 0.78575(2) 0.57148(2) 0.13825(19) Uani 0.15 1 d . . . L 2
Cl3 Cl 0.86848(2) 0.47214(2) 0.16556(2) 0.10485(6) Uani 0.3 1 d . . . M 2
Cl4 Cl 0.59289(4) 0.22942(2) 0.31233(2) 0.0759(2) Uani 0.05 1 d . . . N 2
Cl5 Cl 1.11091(2) 0.76011(2) 0.52448(2) 0.06860(3) Uani 0.35 1 d . . . O 2
Cl6 Cl 0.80697(2) 0.52018(2) 0.68318(2) 0.09201(5) Uani 0.3 1 d . . . P 2
C28A C 0.62494(7) 0.50124(5) 0.11048(5) 0.1255(2) Uani 0.1831(2) 1 d . U . G 2
H28D H 0.657929 0.524332 0.140276 0.188 Uiso 0.1831(2) 1 calc R . . G 2
H28E H 0.638911 0.469517 0.099194 0.188 Uiso 0.1831(2) 1 calc R . . G 2
H28F H 0.626363 0.519385 0.085212 0.188 Uiso 0.1831(2) 1 calc R . . G 2
C29A C 0.54685(5) 0.45569(3) 0.15720(2) 0.0971(2) Uani 0.1831(2) 1 d D U . G 2
H29D H 0.553600 0.479331 0.189977 0.146 Uiso 0.1831(2) 1 calc GR . . G 2
H29E H 0.582908 0.437299 0.156201 0.146 Uiso 0.1831(2) 1 calc GR . . G 2
H29F H 0.499328 0.430171 0.149026 0.146 Uiso 0.1831(2) 1 calc GR . . G 2
C30A C 0.51154(7) 0.45205(5) 0.07061(2) 0.1383(2) Uani 0.1831(2) 1 d D U . G 2
H30D H 0.461194 0.439783 0.072740 0.207 Uiso 0.1831(2) 1 calc R . . G 2
H30E H 0.516758 0.471806 0.046601 0.207 Uiso 0.1831(2) 1 calc R . . G 2
H30F H 0.529306 0.421937 0.060584 0.207 Uiso 0.1831(2) 1 calc R . . G 2
C46A C 0.64367(8) 0.94406(5) 0.19313(5) 0.2059(3) Uani 0.26299(18) 1 d . U . H
2
H46D H 0.684507 0.940540 0.177754 0.309 Uiso 0.26299(18) 1 calc GR . . H 2
H46E H 0.619768 0.964947 0.178400 0.309 Uiso 0.26299(18) 1 calc GR . . H 2
H46F H 0.610264 0.909300 0.188275 0.309 Uiso 0.26299(18) 1 calc GR . . H 2
C47A C 0.61719(4) 0.97922(3) 0.28962(3) 0.1028(2) Uani 0.26299(18) 1 d . U . H
2
H47D H 0.590953 0.944943 0.292305 0.154 Uiso 0.26299(18) 1 calc GR . . H 2
H47E H 0.583448 0.996624 0.279549 0.154 Uiso 0.26299(18) 1 calc GR . . H 2
H47F H 0.646669 1.000680 0.321273 0.154 Uiso 0.26299(18) 1 calc GR . . H 2
C48A C 0.69901(5) 1.02778(3) 0.25582(3) 0.1229(2) Uani 0.26299(18) 1 d . U . H
2
H48D H 0.740963 1.041776 0.281994 0.184 Uiso 0.26299(18) 1 calc GR . . H 2
H48E H 0.663098 1.044963 0.264943 0.184 Uiso 0.26299(18) 1 calc GR . . H 2
H48F H 0.712697 1.034352 0.225760 0.184 Uiso 0.26299(18) 1 calc GR . . H 2
C56A C 0.78694(5) 1.02444(2) 0.57100(2) 0.1370(2) Uani 0.2762(2) 1 d D U . I 2
H56D H 0.835265 1.026537 0.565174 0.205 Uiso 0.2762(2) 1 calc GR . . I 2
H56E H 0.783985 1.059767 0.584744 0.205 Uiso 0.2762(2) 1 calc GR . . I 2
H56F H 0.753005 1.007554 0.540160 0.205 Uiso 0.2762(2) 1 calc GR . . I 2
C57A C 0.69380(3) 0.98694(3) 0.61185(3) 0.1207(2) Uani 0.2762(2) 1 d D U . I 2
H57D H 0.663644 0.973041 0.579389 0.181 Uiso 0.2762(2) 1 calc GR . . I 2
H57E H 0.689623 1.021383 0.627781 0.181 Uiso 0.2762(2) 1 calc GR . . I 2
H57F H 0.678485 0.963088 0.631411 0.181 Uiso 0.2762(2) 1 calc GR . . I 2
C58A C 0.82465(8) 1.03166(6) 0.65080(5) 0.2220(3) Uani 0.2762(2) 1 d . U . I 2
H58D H 0.812942 1.064641 0.659140 0.333 Uiso 0.2762(2) 1 calc R . . I 2
H58E H 0.824518 1.017639 0.678885 0.333 Uiso 0.2762(2) 1 calc R . . I 2
H58F H 0.871917 1.037915 0.642012 0.333 Uiso 0.2762(2) 1 calc R . . I 2
C60 C 0.89797(3) 0.89267(2) 0.68759(2) 0.15726(18) Uani 0.5663(2) 1 d D U . J 2
H60D H 0.914790 0.930413 0.691892 0.236 Uiso 0.5663(2) 1 calc GR . . J 2
H60E H 0.930482 0.883209 0.709382 0.236 Uiso 0.5663(2) 1 calc GR . . J 2
H60F H 0.850179 0.883288 0.695346 0.236 Uiso 0.5663(2) 1 calc GR . . J 2
C61 C 0.87256(3) 0.80973(2) 0.62926(2) 0.15120(17) Uani 0.5663(2) 1 d . U . J 2
H61D H 0.833727 0.802236 0.647242 0.227 Uiso 0.5663(2) 1 calc GR . . J 2
H61E H 0.912120 0.798957 0.642329 0.227 Uiso 0.5663(2) 1 calc GR . . J 2
H61F H 0.855568 0.790400 0.594720 0.227 Uiso 0.5663(2) 1 calc GR . . J 2
C62 C 0.96741(2) 0.88818(2) 0.62459(2) 0.15745(18) Uani 0.5663(2) 1 d D U . J 2
H62D H 0.969274 0.873893 0.590254 0.236 Uiso 0.5663(2) 1 calc GR . . J 2
H62E H 1.004184 0.881157 0.645226 0.236 Uiso 0.5663(2) 1 calc GR . . J 2
H62F H 0.975697 0.926028 0.632023 0.236 Uiso 0.5663(2) 1 calc GR . . J 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 1.95767(12) . ?
Ni1 N2 1.95185(11) . ?
Ni1 N3 1.94576(10) . ?
Ni1 N4 1.95830(9) . ?
Ni2 N6 1.93347(9) . ?
Ni2 N6 1.93340(9) 2_666 ?
Ni2 N7 1.92726(9) . ?
Ni2 N7 1.92727(9) 2_666 ?
Ni3 N105 1.91332(14) . ?
Ni3 N106 1.90772(15) . ?
Ni3 N158 1.91981(12) . ?
Ni3 N164 1.91886(13) . ?
Ni4 N157 1.92480(10) . ?
Ni4 N165 1.92178(10) . ?
Ni4 N168 1.92800(10) . ?
Ni4 N176 1.92460(9) . ?
Ni5 N113 1.91978(13) . ?
Ni5 N114 1.90247(11) . ?
Ni5 N170 1.91863(9) . ?
Ni5 N177 1.92807(11) . ?
N1 C3 1.39913(15) . ?
N1 C6 1.35997(19) . ?
N2 C8 1.38577(19) . ?
N2 C11 1.39930(15) . ?
N3 C13 1.39343(12) . ?
N3 C16 1.35552(15) . ?
N4 C1 1.38015(14) . ?
N4 C18 1.35167(17) . ?
N5 C17 1.42102(16) . ?
N5 C70 1.37890(12) . ?
N5 C71 1.38212(13) . ?
N6 C65 1.41979(13) . ?
N6 C71 1.33147(15) . ?
N7 C67 1.41696(12) . ?
N7 C70 1.33930(15) . ?
N105 C97 1.3725(3) . ?
N105 C100 1.3896(2) . ?
N106 C82 1.3710(2) . ?
N106 C85 1.4027(3) . ?
N113 C188 1.37588(18) . ?
N113 C191 1.3942(2) . ?
N114 C183 1.4091(2) . ?
N114 C186 1.36564(19) . ?
N157 C145 1.40552(16) . ?
N157 C160 1.34987(13) . ?
N158 C87 1.3981(2) . ?
N158 C90 1.37689(15) . ?
N159 C91 1.43489(14) . ?
N159 C159 1.38076(17) . ?
N159 C160 1.37298(16) . ?
N164 C92 1.37095(15) . ?
N164 C95 1.3768(2) . ?
N165 C156 1.41890(17) . ?
N165 C159 1.33322(13) . ?
N168 C151 1.33461(12) . ?
N168 C154 1.40479(16) . ?
N170 C193 1.38505(18) . ?
N170 C196 1.38703(15) . ?
N174 C150 1.37022(16) . ?
N174 C151 1.37159(15) . ?
N174 C197 1.42136(13) . ?
N176 C147 1.40776(17) . ?
N176 C150 1.32634(13) . ?
N177 C181 1.38940(17) . ?
N177 C198 1.35968(13) . ?
C0AA C86 1.4730(3) . ?
C0AA C116 1.3703(3) . ?
C0AA C120 1.3351(3) . ?
C1 C2 1.4122(2) . ?
C1 C20 1.39737(17) . ?
C2 C3 1.3792(2) . ?
C2 C21 1.50919(16) . ?
C3 C4 1.4025(2) . ?
C4 C5 1.3300(2) . ?
C5 C6 1.42270(19) . ?
C6 C7 1.37746(16) . ?
C7 C8 1.38739(18) . ?
C7 C35 1.4796(2) . ?
C8 C9 1.42938(16) . ?
C9 C10 1.3495(2) . ?
C10 C11 1.42480(19) . ?
C11 C12 1.35359(19) . ?
C12 C13 1.40885(16) . ?
C12 C49 1.50119(15) . ?
C13 C14 1.40189(18) . ?
C14 C15 1.34445(15) . ?
C14 Cl2 1.5284(4) . ?
C15 C16 1.41897(15) . ?
C15 C63 1.43321(18) . ?
C16 C17 1.39661(13) . ?
C17 C18 1.39708(16) . ?
C18 C19 1.41470(14) . ?
C19 C20 1.37057(18) . ?
C19 C69 1.40205(19) . ?
C20 Cl1 1.6380(2) . ?
C21 C22 1.3755(2) . ?
C21 C26 1.4003(2) . ?
C22 C23 1.4010(2) . ?
C23 C24 1.4130(3) . ?
C23 C27 1.5282(3) . ?
C24 C25 1.3665(3) . ?
C25 C26 1.39120(18) . ?
C25 C31 1.5233(3) . ?
C27 C28 1.4532(5) . ?
C27 C29 1.4176(4) . ?
C27 C30 1.5864(6) . ?
C27 C28A 1.4327(13) . ?
C27 C29A 1.5295(9) . ?
C27 C30A 1.5282(7) . ?
C31 C32 1.5471(2) . ?
C31 C33 1.5224(4) . ?
C31 C34 1.4817(3) . ?
C35 C36 1.3992(2) . ?
C35 C40 1.3815(3) . ?
C36 C37 1.4176(2) . ?
C37 C38 1.3616(3) . ?
C37 C41 1.5064(3) . ?
C38 C39 1.4244(2) . ?
C39 C40 1.3698(2) . ?
C39 C45 1.5446(3) . ?
C41 C42 1.5320(3) . ?
C41 C43 1.5717(3) . ?
C41 C44 1.4950(3) . ?
C45 C46 1.5879(3) . ?
C45 C47 1.4712(3) . ?
C45 C48 1.4386(4) . ?
C45 C46A 1.5377(12) . ?
C45 C47A 1.6813(8) . ?
C45 C48A 1.4649(8) . ?
C49 C50 1.3574(2) . ?
C49 C54 1.3836(2) . ?
C50 C51 1.41485(18) . ?
C51 C52 1.3674(3) . ?
C51 C55 1.4701(3) . ?
C52 C53 1.3873(3) . ?
C53 C54 1.39835(19) . ?
C53 C59 1.5228(3) . ?
C55 C56 1.5501(4) . ?
C55 C57 1.4750(5) . ?
C55 C58 1.5231(4) . ?
C55 C56A 1.5507(7) . ?
C55 C57A 1.4814(6) . ?
C55 C58A 1.5436(12) . ?
C59 C60A 1.5009(5) . ?
C59 C61A 1.5840(6) . ?
C59 C62A 1.4954(6) . ?
C59 C60 1.5460(4) . ?
C59 C61 1.3846(5) . ?
C59 C62 1.5010(5) . ?
C63 C64 1.37309(16) . ?
C63 C71 1.41636(14) . ?
C64 C65 1.40189(15) . ?
C65 C66 1.36690(17) 2_666 ?
C66 C67 1.37753(16) . ?
C66 C72 1.51769(14) . ?
C67 C68 1.41628(18) . ?
C68 C69 1.38623(16) . ?
C69 C70 1.43152(16) . ?
C72 C73 1.3609(2) . ?
C72 C77 1.40271(19) . ?
C73 C74 1.39698(17) . ?
C73 C78 1.5188(2) . ?
C74 C75 1.3902(2) . ?
C75 C76 1.3570(2) . ?
C75 C79 1.49707(19) . ?
C76 C77 1.39362(17) . ?
C77 C80 1.5026(2) . ?
C81 C82 1.3660(3) . ?
C81 C100 1.3678(3) . ?
C81 C101 1.5247(3) . ?
C82 C83 1.4191(4) . ?
C83 C84 1.3172(4) . ?
C84 C85 1.4116(3) . ?
C85 C86 1.3504(3) . ?
C86 C87 1.4182(2) . ?
C87 C88 1.40655(18) . ?
C88 C89 1.3670(2) . ?
C88 Cl3 1.6974(2) . ?
C89 C90 1.41084(19) . ?
C89 C143 1.43085(16) . ?
C90 C91 1.3846(2) . ?
C91 C92 1.38137(19) . ?
C92 C93 1.3946(2) . ?
C93 C94 1.37373(18) . ?
C93 C158 1.43664(16) . ?
C94 C95 1.4201(2) . ?
C94 Cl4 1.5442(7) . ?
C95 C96 1.42137(19) . ?
C96 C97 1.3826(3) . ?
C96 C129 1.4904(3) . ?
C97 C98 1.4462(2) . ?
C98 C99 1.3462(3) . ?
C99 C100 1.4002(3) . ?
C101 C102 1.3117(3) . ?
C101 C106 1.4159(4) . ?
C102 C103 1.4001(3) . ?
C103 C104 1.3712(4) . ?
C103 C107 1.4321(3) . ?
C104 C105 1.4517(3) . ?
C105 C106 1.4055(3) . ?
C105 C111 1.4601(3) . ?
C107 C108 1.5204(5) . ?
C107 C109 1.6351(5) . ?
C107 C110 1.4862(4) . ?
C111 C112 1.5128(4) . ?
C111 C113 1.52812(7) . ?
C111 C114 1.5317(4) . ?
C116 C117 1.3709(4) . ?
C117 C118 1.3398(4) . ?
C117 C121 1.5719(4) . ?
C118 C119 1.3040(4) . ?
C119 C120 1.3713(4) . ?
C119 C125 1.5530(5) . ?
C121 C122 1.4343(4) . ?
C121 C123 1.4407(4) . ?
C121 C124 1.5850(5) . ?
C125 C126 1.6091(6) . ?
C125 C127 1.5075(5) . ?
C125 C128 1.5651(8) . ?
C129 C130 1.3828(3) . ?
C129 C134 1.3799(3) . ?
C130 C131 1.4022(3) . ?
C131 C132 1.3957(3) . ?
C131 C135 1.4971(3) . ?
C132 C133 1.3708(2) . ?
C133 C134 1.3881(3) . ?
C133 C139 1.5460(3) . ?
C135 C136 1.4726(5) . ?
C135 C137 1.4794(5) . ?
C135 C138 1.5863(5) . ?
C139 C140 1.5096(3) . ?
C139 C141 1.4973(3) . ?
C139 C142 1.5194(2) . ?
C143 C144 1.37545(16) . ?
C143 C160 1.41733(19) . ?
C144 C145 1.39529(16) . ?
C145 C146 1.37634(14) . ?
C146 C147 1.39975(16) . ?
C146 C161 1.50163(18) . ?
C147 C148 1.40432(14) . ?
C148 C149 1.36501(18) . ?
C149 C150 1.44060(16) . ?
C149 C179 1.42116(14) . ?
C151 C152 1.44122(18) . ?
C152 C153 1.36235(15) . ?
C152 C195 1.41676(14) . ?
C153 C154 1.41297(16) . ?
C154 C155 1.39727(13) . ?
C155 C156 1.38849(16) . ?
C155 C170 1.47943(18) . ?
C156 C157 1.40720(14) . ?
C157 C158 1.36027(19) . ?
C158 C159 1.42581(17) . ?
C161 C162 1.4196(2) . ?
C161 C166 1.3772(2) . ?
C162 C163 1.3848(3) . ?
C162 C167 1.4747(3) . ?
C163 C164 1.3593(4) . ?
C164 C165 1.4033(4) . ?
C164 C168 1.5562(5) . ?
C165 C166 1.3963(3) . ?
C166 C169 1.4860(3) . ?
C170 C171 1.3808(2) . ?
C170 C175 1.3995(2) . ?
C171 C172 1.3697(3) . ?
C171 C176 1.5036(3) . ?
C172 C173 1.4187(4) . ?
C173 C174 1.2692(4) . ?
C173 C177 1.4891(4) . ?
C174 C175 1.4356(3) . ?
C175 C178 1.4855(3) . ?
C179 C180 1.37697(15) . ?
C179 C198 1.42724(19) . ?
C180 C181 1.41403(18) . ?
C180 Cl5 1.70944(18) . ?
C181 C182 1.40583(17) . ?
C182 C183 1.3543(2) . ?
C182 C199 1.5156(2) . ?
C183 C184 1.43947(18) . ?
C184 C185 1.3415(3) . ?
C185 C186 1.4548(2) . ?
C186 C187 1.3934(2) . ?
C187 C188 1.3872(2) . ?
C187 C213 1.4872(2) . ?
C188 C189 1.4258(2) . ?
C189 C190 1.3334(3) . ?
C190 C191 1.4379(2) . ?
C191 C192 1.3805(2) . ?
C192 C193 1.39637(18) . ?
C192 C227 1.4845(2) . ?
C193 C194 1.42738(15) . ?
C194 C195 1.37149(18) . ?
C194 Cl6 1.6903(2) . ?
C195 C196 1.42535(17) . ?
C196 C197 1.38599(19) . ?
C197 C198 1.38602(16) . ?
C199 C200 1.3596(3) . ?
C199 C204 1.3725(2) . ?
C200 C201 1.3920(3) . ?
C201 C202 1.3820(3) . ?
C201 C205 1.5407(3) . ?
C202 C203 1.3988(3) . ?
C203 C204 1.3793(2) . ?
C203 C209 1.5115(3) . ?
C205 C206 1.4962(3) . ?
C205 C207 1.5135(4) . ?
C205 C208 1.4731(3) . ?
C209 C210 1.5137(3) . ?
C209 C211 1.5025(3) . ?
C209 C212 1.5352(2) . ?
C213 C214 1.3702(2) . ?
C213 C218 1.4132(3) . ?
C214 C215 1.3813(3) . ?
C215 C216 1.3585(4) . ?
C215 C219 1.5586(3) . ?
C216 C217 1.3548(3) . ?
C217 C218 1.3977(3) . ?
C217 C223 1.5294(4) . ?
C219 C220 1.4614(5) . ?
C219 C221 1.5559(5) . ?
C219 C222 1.4275(5) . ?
C223 C224 1.4820(4) . ?
C223 C225 1.5348(5) . ?
C223 C226 1.4210(5) . ?
C227 C228 1.3768(3) . ?
C227 C232 1.3756(3) . ?
C228 C229 1.3876(3) . ?
C229 C230 1.3662(3) . ?
C229 C233 1.5093(4) . ?
C230 C231 1.3848(3) . ?
C231 C232 1.3866(3) . ?
C231 C237 1.5427(3) . ?
C233 C234 1.4895(5) . ?
C233 C235 1.6133(5) . ?
C233 C236 1.4723(6) . ?
C237 C238 1.4140(4) . ?
C237 C239 1.5426(4) . ?
C237 C240 1.5947(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N4 90.448(5) . . ?
N2 Ni1 N1 90.036(5) . . ?
N2 Ni1 N4 177.712(5) . . ?
N3 Ni1 N1 178.490(6) . . ?
N3 Ni1 N2 90.000(4) . . ?
N3 Ni1 N4 89.576(4) . . ?
N6 Ni2 N6 180.0 2_666 . ?
N7 Ni2 N6 87.215(4) . . ?
N7 Ni2 N6 92.785(4) 2_666 . ?
N7 Ni2 N6 92.782(4) . 2_666 ?
N7 Ni2 N6 87.219(4) 2_666 2_666 ?
N7 Ni2 N7 180.0 . 2_666 ?
N105 Ni3 N158 177.755(7) . . ?
N105 Ni3 N164 90.648(6) . . ?
N106 Ni3 N105 89.466(6) . . ?
N106 Ni3 N158 89.594(6) . . ?
N106 Ni3 N164 178.548(7) . . ?
N164 Ni3 N158 90.343(5) . . ?
N157 Ni4 N168 178.604(5) . . ?
N165 Ni4 N157 88.171(4) . . ?
N165 Ni4 N168 92.159(5) . . ?
N165 Ni4 N176 178.692(5) . . ?
N176 Ni4 N157 91.937(4) . . ?
N176 Ni4 N168 87.702(4) . . ?
N113 Ni5 N177 176.630(6) . . ?
N114 Ni5 N113 89.960(5) . . ?
N114 Ni5 N170 177.424(6) . . ?
N114 Ni5 N177 90.629(5) . . ?
N170 Ni5 N113 89.506(5) . . ?
N170 Ni5 N177 90.050(5) . . ?
C3 N1 Ni1 127.606(10) . . ?
C6 N1 Ni1 128.174(8) . . ?
C6 N1 C3 104.214(11) . . ?
C8 N2 Ni1 127.061(7) . . ?
C8 N2 C11 104.712(9) . . ?
C11 N2 Ni1 128.150(9) . . ?
C13 N3 Ni1 128.120(8) . . ?
C16 N3 Ni1 128.453(6) . . ?
C16 N3 C13 103.381(9) . . ?
C1 N4 Ni1 128.555(9) . . ?
C18 N4 Ni1 127.971(7) . . ?
C18 N4 C1 103.464(10) . . ?
C70 N5 C17 120.193(9) . . ?
C70 N5 C71 119.705(10) . . ?
C71 N5 C17 120.094(8) . . ?
C65 N6 Ni2 125.705(8) . . ?
C71 N6 Ni2 130.361(6) . . ?
C71 N6 C65 103.836(8) . . ?
C67 N7 Ni2 126.313(8) . . ?
C70 N7 Ni2 130.536(6) . . ?
C70 N7 C67 103.137(9) . . ?
C97 N105 Ni3 125.664(11) . . ?
C97 N105 C100 107.679(14) . . ?
C100 N105 Ni3 126.589(13) . . ?
C82 N106 Ni3 129.001(14) . . ?
C82 N106 C85 103.672(15) . . ?
C85 N106 Ni3 127.163(12) . . ?
C188 N113 Ni5 126.737(10) . . ?
C188 N113 C191 106.052(12) . . ?
C191 N113 Ni5 127.202(10) . . ?
C183 N114 Ni5 125.770(9) . . ?
C186 N114 Ni5 128.884(11) . . ?
C186 N114 C183 105.310(11) . . ?
C145 N157 Ni4 127.617(7) . . ?
C160 N157 Ni4 129.105(9) . . ?
C160 N157 C145 103.223(9) . . ?
C87 N158 Ni3 129.485(9) . . ?
C90 N158 Ni3 127.209(10) . . ?
C90 N158 C87 103.302(11) . . ?
C159 N159 C91 119.224(10) . . ?
C160 N159 C91 119.670(11) . . ?
C160 N159 C159 120.769(9) . . ?
C92 N164 Ni3 127.304(10) . . ?
C92 N164 C95 103.744(12) . . ?
C95 N164 Ni3 128.907(8) . . ?
C156 N165 Ni4 126.639(7) . . ?
C159 N165 Ni4 129.655(9) . . ?
C159 N165 C156 103.638(9) . . ?
C151 N168 Ni4 129.142(9) . . ?
C151 N168 C154 104.215(9) . . ?
C154 N168 Ni4 126.639(6) . . ?
C193 N170 Ni5 128.431(8) . . ?
C193 N170 C196 104.556(9) . . ?
C196 N170 Ni5 127.008(9) . . ?
C150 N174 C151 119.269(9) . . ?
C150 N174 C197 119.984(9) . . ?
C151 N174 C197 120.173(10) . . ?
C147 N176 Ni4 125.989(7) . . ?
C150 N176 Ni4 129.380(9) . . ?
C150 N176 C147 104.535(9) . . ?
C181 N177 Ni5 127.878(7) . . ?
C198 N177 Ni5 127.323(8) . . ?
C198 N177 C181 104.787(10) . . ?
C116 C0AA C86 122.99(2) . . ?
C120 C0AA C86 121.97(2) . . ?
C120 C0AA C116 113.76(2) . . ?
N4 C1 C2 124.589(11) . . ?
N4 C1 C20 112.159(11) . . ?
C20 C1 C2 123.243(10) . . ?
C1 C2 C21 119.263(12) . . ?
C3 C2 C1 123.253(10) . . ?
C3 C2 C21 117.446(12) . . ?
N1 C3 C4 110.189(12) . . ?
C2 C3 N1 125.523(13) . . ?
C2 C3 C4 124.227(11) . . ?
C5 C4 C3 107.653(12) . . ?
C4 C5 C6 107.254(14) . . ?
N1 C6 C5 110.685(11) . . ?
N1 C6 C7 126.455(12) . . ?
C7 C6 C5 122.843(14) . . ?
C6 C7 C8 121.742(13) . . ?
C6 C7 C35 121.273(12) . . ?
C8 C7 C35 116.985(10) . . ?
N2 C8 C7 126.386(10) . . ?
N2 C8 C9 110.417(11) . . ?
C7 C8 C9 123.188(13) . . ?
C10 C9 C8 107.143(13) . . ?
C9 C10 C11 107.738(11) . . ?
N2 C11 C10 109.883(12) . . ?
C12 C11 N2 125.585(11) . . ?
C12 C11 C10 124.526(11) . . ?
C11 C12 C13 122.916(10) . . ?
C11 C12 C49 118.438(11) . . ?
C13 C12 C49 118.531(12) . . ?
N3 C13 C12 124.842(11) . . ?
N3 C13 C14 111.137(10) . . ?
C14 C13 C12 123.955(9) . . ?
C13 C14 Cl2 125.804(19) . . ?
C15 C14 C13 107.114(9) . . ?
C15 C14 Cl2 126.83(2) . . ?
C14 C15 C16 106.373(11) . . ?
C14 C15 C63 135.589(10) . . ?
C16 C15 C63 117.940(9) . . ?
N3 C16 C15 111.983(8) . . ?
N3 C16 C17 126.693(10) . . ?
C17 C16 C15 121.315(11) . . ?
C16 C17 N5 119.815(10) . . ?
C16 C17 C18 120.137(11) . . ?
C18 C17 N5 120.032(9) . . ?
N4 C18 C17 127.047(10) . . ?
N4 C18 C19 112.406(10) . . ?
C17 C18 C19 120.543(11) . . ?
C20 C19 C18 105.826(11) . . ?
C20 C19 C69 135.202(10) . . ?
C69 C19 C18 118.935(10) . . ?
C1 C20 Cl1 130.356(13) . . ?
C19 C20 C1 106.135(9) . . ?
C19 C20 Cl1 121.788(13) . . ?
C22 C21 C2 120.653(15) . . ?
C22 C21 C26 120.635(12) . . ?
C26 C21 C2 118.631(14) . . ?
C21 C22 C23 120.176(17) . . ?
C22 C23 C24 117.109(18) . . ?
C22 C23 C27 120.669(19) . . ?
C24 C23 C27 122.126(15) . . ?
C25 C24 C23 123.852(14) . . ?
C24 C25 C26 117.340(17) . . ?
C24 C25 C31 124.047(13) . . ?
C26 C25 C31 118.560(17) . . ?
C25 C26 C21 120.860(17) . . ?
C23 C27 C30 99.80(3) . . ?
C23 C27 C29A 106.36(4) . . ?
C28 C27 C23 113.59(2) . . ?
C28 C27 C30 106.50(4) . . ?
C29 C27 C23 113.58(3) . . ?
C29 C27 C28 119.28(3) . . ?
C29 C27 C30 100.80(3) . . ?
C28A C27 C23 114.25(6) . . ?
C28A C27 C29A 112.37(8) . . ?
C28A C27 C30A 101.75(7) . . ?
C30A C27 C23 113.23(6) . . ?
C30A C27 C29A 108.89(5) . . ?
C25 C31 C32 110.65(2) . . ?
C33 C31 C25 110.265(17) . . ?
C33 C31 C32 109.622(18) . . ?
C34 C31 C25 109.397(18) . . ?
C34 C31 C32 108.528(17) . . ?
C34 C31 C33 108.33(2) . . ?
C36 C35 C7 121.141(15) . . ?
C40 C35 C7 120.290(15) . . ?
C40 C35 C36 118.568(14) . . ?
C35 C36 C37 120.369(16) . . ?
C36 C37 C41 119.849(17) . . ?
C38 C37 C36 117.985(16) . . ?
C38 C37 C41 122.146(16) . . ?
C37 C38 C39 123.330(15) . . ?
C38 C39 C45 122.318(14) . . ?
C40 C39 C38 116.087(16) . . ?
C40 C39 C45 121.501(16) . . ?
C39 C40 C35 123.604(16) . . ?
C37 C41 C42 109.707(16) . . ?
C37 C41 C43 108.326(14) . . ?
C42 C41 C43 106.473(18) . . ?
C44 C41 C37 113.769(19) . . ?
C44 C41 C42 109.505(16) . . ?
C44 C41 C43 108.794(17) . . ?
C39 C45 C46 110.024(19) . . ?
C39 C45 C47A 111.15(3) . . ?
C47 C45 C39 108.955(18) . . ?
C47 C45 C46 102.38(2) . . ?
C48 C45 C39 109.48(2) . . ?
C48 C45 C46 105.85(2) . . ?
C48 C45 C47 119.66(3) . . ?
C46A C45 C39 98.44(6) . . ?
C46A C45 C47A 125.79(6) . . ?
C48A C45 C39 121.36(4) . . ?
C48A C45 C46A 109.30(7) . . ?
C48A C45 C47A 92.94(5) . . ?
C50 C49 C12 122.623(13) . . ?
C50 C49 C54 117.533(11) . . ?
C54 C49 C12 119.805(12) . . ?
C49 C50 C51 123.481(16) . . ?
C50 C51 C55 122.920(17) . . ?
C52 C51 C50 115.520(16) . . ?
C52 C51 C55 121.519(14) . . ?
C51 C52 C53 124.741(13) . . ?
C52 C53 C54 115.743(16) . . ?
C52 C53 C59 123.379(14) . . ?
C54 C53 C59 120.783(16) . . ?
C49 C54 C53 122.885(15) . . ?
C51 C55 C56 109.94(2) . . ?
C51 C55 C57 115.067(18) . . ?
C51 C55 C58 110.65(2) . . ?
C51 C55 C56A 111.56(3) . . ?
C51 C55 C57A 111.17(3) . . ?
C51 C55 C58A 115.67(7) . . ?
C57 C55 C56 107.55(3) . . ?
C57 C55 C58 106.67(3) . . ?
C58 C55 C56 106.56(2) . . ?
C57A C55 C56A 106.95(5) . . ?
C57A C55 C58A 114.99(7) . . ?
C58A C55 C56A 95.07(6) . . ?
C53 C59 C61A 109.94(2) . . ?
C53 C59 C60 105.59(3) . . ?
C60A C59 C53 115.26(3) . . ?
C60A C59 C61A 108.56(3) . . ?
C62A C59 C53 112.53(3) . . ?
C62A C59 C60A 106.10(3) . . ?
C62A C59 C61A 103.74(3) . . ?
C61 C59 C53 110.29(2) . . ?
C61 C59 C60 108.30(3) . . ?
C61 C59 C62 120.99(3) . . ?
C62 C59 C53 106.92(3) . . ?
C62 C59 C60 103.60(3) . . ?
C64 C63 C15 134.097(9) . . ?
C64 C63 C71 105.726(10) . . ?
C71 C63 C15 120.099(10) . . ?
C63 C64 C65 106.970(8) . . ?
C64 C65 N6 110.265(10) . . ?
C66 C65 N6 125.763(9) 2_666 . ?
C66 C65 C64 123.921(9) 2_666 . ?
C65 C66 C67 123.983(9) 2_666 . ?
C65 C66 C72 117.602(10) 2_666 . ?
C67 C66 C72 118.415(11) . . ?
C66 C67 N7 125.235(11) . . ?
C66 C67 C68 123.736(9) . . ?
C68 C67 N7 110.923(9) . . ?
C69 C68 C67 107.086(9) . . ?
C19 C69 C70 120.503(9) . . ?
C68 C69 C19 134.967(11) . . ?
C68 C69 C70 104.444(11) . . ?
N5 C70 C69 119.689(11) . . ?
N7 C70 N5 125.887(10) . . ?
N7 C70 C69 114.402(8) . . ?
N5 C71 C63 120.675(10) . . ?
N6 C71 N5 126.107(8) . . ?
N6 C71 C63 113.201(9) . . ?
C73 C72 C66 120.076(11) . . ?
C73 C72 C77 120.930(10) . . ?
C77 C72 C66 118.993(11) . . ?
C72 C73 C74 118.611(13) . . ?
C72 C73 C78 122.195(11) . . ?
C74 C73 C78 119.158(15) . . ?
C75 C74 C73 122.444(15) . . ?
C74 C75 C79 120.371(16) . . ?
C76 C75 C74 116.935(12) . . ?
C76 C75 C79 122.653(16) . . ?
C75 C76 C77 123.203(14) . . ?
C72 C77 C80 121.929(10) . . ?
C76 C77 C72 117.875(13) . . ?
C76 C77 C80 120.191(13) . . ?
C82 C81 C100 122.13(2) . . ?
C82 C81 C101 115.076(19) . . ?
C100 C81 C101 122.310(19) . . ?
N106 C82 C83 110.02(2) . . ?
C81 C82 N106 123.914(19) . . ?
C81 C82 C83 125.96(2) . . ?
C84 C83 C82 108.90(2) . . ?
C83 C84 C85 106.61(2) . . ?
N106 C85 C84 110.760(19) . . ?
C86 C85 N106 124.516(15) . . ?
C86 C85 C84 123.88(2) . . ?
C85 C86 C0AA 116.608(16) . . ?
C85 C86 C87 124.171(18) . . ?
C87 C86 C0AA 119.171(16) . . ?
N158 C87 C86 121.018(13) . . ?
N158 C87 C88 111.267(12) . . ?
C88 C87 C86 127.524(16) . . ?
C87 C88 Cl3 132.498(13) . . ?
C89 C88 C87 106.910(14) . . ?
C89 C88 Cl3 120.219(11) . . ?
C88 C89 C90 106.454(11) . . ?
C88 C89 C143 136.406(14) . . ?
C90 C89 C143 117.140(13) . . ?
N158 C90 C89 112.027(12) . . ?
N158 C90 C91 124.157(12) . . ?
C91 C90 C89 123.064(11) . . ?
C90 C91 N159 118.050(11) . . ?
C92 C91 N159 118.804(12) . . ?
C92 C91 C90 122.412(11) . . ?
N164 C92 C91 124.893(13) . . ?
N164 C92 C93 111.785(12) . . ?
C91 C92 C93 123.259(11) . . ?
C92 C93 C158 117.611(12) . . ?
C94 C93 C92 107.504(11) . . ?
C94 C93 C158 134.766(14) . . ?
C93 C94 C95 104.953(14) . . ?
C93 C94 Cl4 125.13(3) . . ?
C95 C94 Cl4 127.30(2) . . ?
N164 C95 C94 111.890(11) . . ?
N164 C95 C96 122.902(15) . . ?
C94 C95 C96 124.757(15) . . ?
C95 C96 C129 117.855(15) . . ?
C97 C96 C95 120.366(16) . . ?
C97 C96 C129 120.740(14) . . ?
N105 C97 C96 128.333(15) . . ?
N105 C97 C98 107.346(17) . . ?
C96 C97 C98 124.127(18) . . ?
C99 C98 C97 107.801(19) . . ?
C98 C99 C100 108.306(18) . . ?
N105 C100 C99 108.742(18) . . ?
C81 C100 N105 125.116(17) . . ?
C81 C100 C99 125.887(17) . . ?
C102 C101 C81 124.21(2) . . ?
C102 C101 C106 117.00(2) . . ?
C106 C101 C81 118.479(18) . . ?
C101 C102 C103 125.75(2) . . ?
C102 C103 C107 124.49(3) . . ?
C104 C103 C102 114.900(18) . . ?
C104 C103 C107 119.88(2) . . ?
C103 C104 C105 125.29(2) . . ?
C104 C105 C111 120.157(17) . . ?
C106 C105 C104 111.771(18) . . ?
C106 C105 C111 127.367(14) . . ?
C105 C106 C101 124.236(17) . . ?
C103 C107 C108 116.48(3) . . ?
C103 C107 C109 100.17(3) . . ?
C103 C107 C110 114.85(3) . . ?
C108 C107 C109 106.98(3) . . ?
C110 C107 C108 112.09(3) . . ?
C110 C107 C109 104.40(3) . . ?
C105 C111 C112 110.81(3) . . ?
C105 C111 C113 108.394(17) . . ?
C105 C111 C114 115.62(2) . . ?
C112 C111 C113 106.96(2) . . ?
C112 C111 C114 111.40(3) . . ?
C113 C111 C114 102.96(2) . . ?
C0AA C116 C117 126.51(2) . . ?
C116 C117 C121 120.67(2) . . ?
C118 C117 C116 112.17(2) . . ?
C118 C117 C121 127.00(3) . . ?
C119 C118 C117 126.49(3) . . ?
C118 C119 C120 117.01(3) . . ?
C118 C119 C125 125.81(3) . . ?
C120 C119 C125 117.07(2) . . ?
C0AA C120 C119 123.27(2) . . ?
C117 C121 C124 111.21(2) . . ?
C122 C121 C117 111.428(19) . . ?
C122 C121 C123 118.51(3) . . ?
C122 C121 C124 103.77(3) . . ?
C123 C121 C117 103.45(3) . . ?
C123 C121 C124 108.56(2) . . ?
C119 C125 C126 107.55(3) . . ?
C119 C125 C128 101.37(3) . . ?
C127 C125 C119 112.80(3) . . ?
C127 C125 C126 97.22(3) . . ?
C127 C125 C128 117.18(4) . . ?
C128 C125 C126 120.92(4) . . ?
C130 C129 C96 120.683(17) . . ?
C134 C129 C96 121.209(16) . . ?
C134 C129 C130 118.087(18) . . ?
C129 C130 C131 121.401(19) . . ?
C130 C131 C135 121.62(2) . . ?
C132 C131 C130 117.560(17) . . ?
C132 C131 C135 120.69(2) . . ?
C133 C132 C131 122.486(19) . . ?
C132 C133 C134 117.568(18) . . ?
C132 C133 C139 123.966(17) . . ?
C134 C133 C139 118.380(15) . . ?
C129 C134 C133 122.777(16) . . ?
C131 C135 C138 111.35(2) . . ?
C136 C135 C131 114.40(2) . . ?
C136 C135 C137 117.48(3) . . ?
C136 C135 C138 103.03(3) . . ?
C137 C135 C131 107.51(3) . . ?
C137 C135 C138 102.29(3) . . ?
C140 C139 C133 109.570(16) . . ?
C140 C139 C142 107.743(14) . . ?
C141 C139 C133 111.978(15) . . ?
C141 C139 C140 108.280(16) . . ?
C141 C139 C142 107.277(16) . . ?
C142 C139 C133 111.832(14) . . ?
C144 C143 C89 135.688(13) . . ?
C144 C143 C160 105.142(10) . . ?
C160 C143 C89 119.162(11) . . ?
C143 C144 C145 107.240(12) . . ?
C144 C145 N157 111.153(9) . . ?
C146 C145 N157 123.939(11) . . ?
C146 C145 C144 124.773(12) . . ?
C145 C146 C147 123.696(12) . . ?
C145 C146 C161 118.935(11) . . ?
C147 C146 C161 117.353(9) . . ?
C146 C147 N176 125.284(9) . . ?
C146 C147 C148 124.033(12) . . ?
C148 C147 N176 110.665(10) . . ?
C149 C148 C147 106.872(11) . . ?
C148 C149 C150 105.682(9) . . ?
C148 C149 C179 134.549(11) . . ?
C179 C149 C150 119.602(12) . . ?
N174 C150 C149 120.817(9) . . ?
N176 C150 N174 126.806(10) . . ?
N176 C150 C149 112.207(11) . . ?
N168 C151 N174 126.537(11) . . ?
N168 C151 C152 112.197(10) . . ?
N174 C151 C152 121.233(9) . . ?
C153 C152 C151 106.020(9) . . ?
C153 C152 C195 134.461(12) . . ?
C195 C152 C151 119.462(10) . . ?
C152 C153 C154 106.518(11) . . ?
N168 C154 C153 111.032(9) . . ?
C155 C154 N168 125.943(10) . . ?
C155 C154 C153 123.022(11) . . ?
C154 C155 C170 118.999(10) . . ?
C156 C155 C154 122.228(11) . . ?
C156 C155 C170 118.689(9) . . ?
C155 C156 N165 125.316(9) . . ?
C155 C156 C157 124.350(12) . . ?
C157 C156 N165 109.859(10) . . ?
C158 C157 C156 107.920(11) . . ?
C157 C158 C93 135.813(12) . . ?
C157 C158 C159 105.052(10) . . ?
C159 C158 C93 119.012(13) . . ?
N159 C159 C158 121.235(10) . . ?
N165 C159 N159 125.219(10) . . ?
N165 C159 C158 113.518(12) . . ?
N157 C160 N159 125.094(12) . . ?
N157 C160 C143 113.203(10) . . ?
N159 C160 C143 121.507(10) . . ?
C162 C161 C146 118.097(14) . . ?
C166 C161 C146 119.734(14) . . ?
C166 C161 C162 122.168(14) . . ?
C161 C162 C167 122.208(15) . . ?
C163 C162 C161 117.051(18) . . ?
C163 C162 C167 120.576(19) . . ?
C164 C163 C162 122.09(2) . . ?
C163 C164 C165 119.92(2) . . ?
C163 C164 C168 120.88(3) . . ?
C165 C164 C168 118.19(3) . . ?
C166 C165 C164 120.10(2) . . ?
C161 C166 C165 118.435(18) . . ?
C161 C166 C169 121.815(15) . . ?
C165 C166 C169 119.729(17) . . ?
C171 C170 C155 119.978(12) . . ?
C171 C170 C175 121.298(14) . . ?
C175 C170 C155 118.692(13) . . ?
C170 C171 C176 120.816(14) . . ?
C172 C171 C170 118.090(17) . . ?
C172 C171 C176 121.053(18) . . ?
C171 C172 C173 122.68(2) . . ?
C172 C173 C177 122.81(3) . . ?
C174 C173 C172 116.63(2) . . ?
C174 C173 C177 120.43(3) . . ?
C173 C174 C175 126.07(2) . . ?
C170 C175 C174 115.103(17) . . ?
C170 C175 C178 122.143(16) . . ?
C174 C175 C178 122.739(17) . . ?
C149 C179 C198 117.626(10) . . ?
C180 C179 C149 136.950(13) . . ?
C180 C179 C198 105.321(10) . . ?
C179 C180 C181 107.405(12) . . ?
C179 C180 Cl5 121.271(10) . . ?
C181 C180 Cl5 131.265(9) . . ?
N177 C181 C180 110.412(9) . . ?
N177 C181 C182 123.765(13) . . ?
C182 C181 C180 125.673(13) . . ?
C181 C182 C199 118.540(13) . . ?
C183 C182 C181 121.978(14) . . ?
C183 C182 C199 119.163(11) . . ?
N114 C183 C184 109.610(14) . . ?
C182 C183 N114 126.426(11) . . ?
C182 C183 C184 122.993(15) . . ?
C185 C184 C183 107.355(16) . . ?
C184 C185 C186 107.332(14) . . ?
N114 C186 C185 110.253(15) . . ?
N114 C186 C187 124.467(13) . . ?
C187 C186 C185 125.182(14) . . ?
C186 C187 C213 120.229(14) . . ?
C188 C187 C186 120.905(15) . . ?
C188 C187 C213 118.711(16) . . ?
N113 C188 C187 125.578(15) . . ?
N113 C188 C189 109.903(14) . . ?
C187 C188 C189 123.750(14) . . ?
C190 C189 C188 107.415(15) . . ?
C189 C190 C191 108.303(16) . . ?
N113 C191 C190 108.217(13) . . ?
C192 C191 N113 125.584(13) . . ?
C192 C191 C190 126.075(15) . . ?
C191 C192 C193 121.352(14) . . ?
C191 C192 C227 118.058(13) . . ?
C193 C192 C227 119.993(12) . . ?
N170 C193 C192 123.971(11) . . ?
N170 C193 C194 110.966(10) . . ?
C192 C193 C194 124.482(13) . . ?
C193 C194 Cl6 128.302(11) . . ?
C195 C194 C193 106.643(12) . . ?
C195 C194 Cl6 122.100(9) . . ?
C152 C195 C196 116.980(11) . . ?
C194 C195 C152 136.270(12) . . ?
C194 C195 C196 106.742(9) . . ?
N170 C196 C195 110.954(11) . . ?
C197 C196 N170 125.575(11) . . ?
C197 C196 C195 123.214(10) . . ?
C196 C197 N174 118.562(10) . . ?
C196 C197 C198 121.071(9) . . ?
C198 C197 N174 119.828(11) . . ?
N177 C198 C179 111.991(10) . . ?
N177 C198 C197 125.848(12) . . ?
C197 C198 C179 121.720(10) . . ?
C200 C199 C182 120.779(15) . . ?
C200 C199 C204 119.858(15) . . ?
C204 C199 C182 119.350(15) . . ?
C199 C200 C201 121.526(17) . . ?
C200 C201 C205 120.118(18) . . ?
C202 C201 C200 116.894(18) . . ?
C202 C201 C205 122.984(18) . . ?
C201 C202 C203 123.337(17) . . ?
C202 C203 C209 124.396(15) . . ?
C204 C203 C202 116.304(16) . . ?
C204 C203 C209 119.299(15) . . ?
C199 C204 C203 122.044(16) . . ?
C206 C205 C201 107.517(15) . . ?
C206 C205 C207 112.12(2) . . ?
C207 C205 C201 108.62(2) . . ?
C208 C205 C201 113.28(2) . . ?
C208 C205 C206 110.38(2) . . ?
C208 C205 C207 104.984(18) . . ?
C203 C209 C210 111.266(15) . . ?
C203 C209 C212 108.922(13) . . ?
C210 C209 C212 107.356(15) . . ?
C211 C209 C203 113.166(16) . . ?
C211 C209 C210 107.492(13) . . ?
C211 C209 C212 108.442(16) . . ?
C214 C213 C187 123.49(2) . . ?
C214 C213 C218 118.410(18) . . ?
C218 C213 C187 118.075(14) . . ?
C213 C214 C215 121.74(2) . . ?
C214 C215 C219 119.06(2) . . ?
C216 C215 C214 118.302(19) . . ?
C216 C215 C219 122.53(2) . . ?
C217 C216 C215 123.24(2) . . ?
C216 C217 C218 118.59(2) . . ?
C216 C217 C223 121.93(2) . . ?
C218 C217 C223 119.482(18) . . ?
C217 C218 C213 119.696(17) . . ?
C220 C219 C215 111.70(2) . . ?
C220 C219 C221 99.95(3) . . ?
C221 C219 C215 105.51(2) . . ?
C222 C219 C215 113.78(3) . . ?
C222 C219 C220 114.92(3) . . ?
C222 C219 C221 109.63(3) . . ?
C217 C223 C225 105.20(3) . . ?
C224 C223 C217 114.82(2) . . ?
C224 C223 C225 113.45(3) . . ?
C226 C223 C217 113.65(2) . . ?
C226 C223 C224 113.19(3) . . ?
C226 C223 C225 94.50(3) . . ?
C228 C227 C192 119.634(16) . . ?
C232 C227 C192 121.138(16) . . ?
C232 C227 C228 119.224(16) . . ?
C227 C228 C229 120.764(19) . . ?
C228 C229 C233 119.27(2) . . ?
C230 C229 C228 116.99(2) . . ?
C230 C229 C233 123.49(2) . . ?
C229 C230 C231 125.47(2) . . ?
C230 C231 C232 114.60(2) . . ?
C230 C231 C237 124.80(2) . . ?
C232 C231 C237 120.57(2) . . ?
C227 C232 C231 122.908(19) . . ?
C229 C233 C235 106.79(3) . . ?
C234 C233 C229 111.25(3) . . ?
C234 C233 C235 106.59(3) . . ?
C236 C233 C229 118.01(3) . . ?
C236 C233 C234 112.71(3) . . ?
C236 C233 C235 100.05(3) . . ?
C231 C237 C240 105.31(2) . . ?
C238 C237 C231 116.15(2) . . ?
C238 C237 C239 115.24(2) . . ?
C238 C237 C240 106.34(2) . . ?
C239 C237 C231 108.83(2) . . ?
C239 C237 C240 103.69(2) . . ?

_olex2_diffrn_ambient_temperature_device ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.270
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.288 -0.007 0.030 6513 1354 ' '
2 0.237 0.066 0.270 18 4 ' '
3 0.189 0.204 0.266 13 2 ' '
4 0.052 0.390 0.035 7 2 ' '
5 0.500 0.406 0.983 8 2 ' '
6 -0.001 0.503 -0.001 50 12 ' '
7 0.500 0.594 0.017 8 1 ' '
8 0.943 0.615 0.963 5 1 ' '
9 0.811 0.795 0.734 13 1 ' '
10 0.763 0.934 0.730 18 4 ' '
_platon_squeeze_details          
;
;
