#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:40:57 +0200 (dom 06 de sep de 2020) $
#$Revision: 256096 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/48/7704839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7704839
loop_
_publ_author_name
'Tian, Xue-Fei'
'Ji, Bao-Qian'
'Feng, Lei'
'Sheng, Kai'
'Su, Yan-Min'
'Jagodič, Marko'
'Jagličić, Zvonko'
'Tung, Chen-Ho'
'Sun, Di'
_publ_section_title
;
 Self-assembly of a nonanuclear NiII cluster via atmospheric
 CO₂ fixation: synthesis, structure, collision-induced
 dissociation mass spectrometry and magnetic property.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10977
_journal_page_last               10982
_journal_paper_doi               10.1039/d0dt01573c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C94 H108 N14 Ni9 O30, 2(C3 H7 N O), C2 H6 O'
_chemical_formula_sum            'C102 H128 N16 Ni9 O33'
_chemical_formula_weight         2634.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-03-29 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.9220(10)
_cell_angle_beta                 90.0550(10)
_cell_angle_gamma                112.649(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8190(3)
_cell_length_b                   15.4014(3)
_cell_length_c                   28.1536(3)
_cell_measurement_reflns_used    32900
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.2580
_cell_measurement_theta_min      3.1510
_cell_volume                     5724.3(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -83.00   1.00    0.12    --  -48.45 -51.00  58.00   37
  2  ω    -22.00  62.00   1.00    0.12    --   48.45 -51.00  58.00   84
  3  ω     38.00 119.00   1.00    0.12    --   48.45  51.00-155.00   81
  4  ω   -100.00 -58.00   1.00    0.60    --  -86.25  51.00-155.00   42
  5  ω   -155.00 -72.00   1.00    0.60    --  -86.25 -51.00  58.00   83
  6  ω    -52.00 -14.00   1.00    0.60    --  -86.25  51.00-155.00   38
  7  ω     93.00 152.00   1.00    0.60    --  106.49  51.00-155.00   59
  8  ω     35.00 120.00   1.00    0.60    --  106.49 -51.00  58.00   85
  9  ω    -80.00 -36.00   1.00    0.12    --  -48.45 -51.00  58.00   44
 10  ω    -60.00 -25.00   1.00    0.12    --  -48.45  51.00-155.00   35
 11  ω   -123.00 -40.00   1.00    0.12    --  -48.45 -19.00 -60.00   83
 12  ω    -24.00  21.00   1.00    0.12    --  -48.45  51.00-155.00   45
 13  ω    102.00 178.00   1.00    0.60    --  106.49  19.00  90.00   76
 14  ω     32.00 119.00   1.00    0.60    --  106.49 -19.00-150.00   87
 15  ω     34.00 109.00   1.00    0.60    --  106.49 -99.00  30.00   75
 16  ω     89.00 122.00   1.00    0.60    --  106.49  77.00 -60.00   33
 17  ω     94.00 168.00   1.00    0.60    --  106.49 125.00 120.00   74
 18  ω    127.00 177.00   1.00    0.60    --  106.49  77.00 -60.00   50
 19  ω     34.00 128.00   1.00    0.60    --  106.49 -77.00  30.00   94
 20  ω     38.00 107.00   1.00    0.60    --  106.49 -99.00 -60.00   69
 21  ω     93.00 177.00   1.00    0.60    --  106.49 125.00   0.00   84
 22  ω     38.00 117.00   1.00    0.60    --  106.49-125.00 -60.00   79
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0829317000
_diffrn_orient_matrix_UB_12      0.0189076000
_diffrn_orient_matrix_UB_13      -0.0228518000
_diffrn_orient_matrix_UB_21      0.0509746000
_diffrn_orient_matrix_UB_22      0.1091786000
_diffrn_orient_matrix_UB_23      0.0265874000
_diffrn_orient_matrix_UB_31      0.0579065000
_diffrn_orient_matrix_UB_32      0.0181568000
_diffrn_orient_matrix_UB_33      -0.0445449000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56053
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.207
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         20035
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0520
_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)+(0.0738P)²+11.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16741
_reflns_number_total             20035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01573c2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7704839.cif.'
_cod_original_cell_volume        5724.34(19)
_cod_database_code               7704839
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         NiC
_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.
;
_shelx_estimated_absorpt_t_max   0.935
_shelx_estimated_absorpt_t_min   0.876
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3 of O3, H6 of O6, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, HG of O32
2. Restrained distances
 H11-O11
 0.89 with sigma of 0.01
 C91-C94
 1.55 with sigma of 0.01
 O32-C91
 1.35 with sigma of 0.01
3.a Riding coordinates:
 O32(HG)
3.b Ternary CH refined with riding coordinates:
 O3(H3), O6(H6)
3.c Secondary CH2 refined with riding coordinates:
 C91(HH,HI)
3.d Me refined with riding coordinates:
 C97(H97A,H97B,H97C)
3.e Aromatic/amide H refined with riding coordinates:
 N3(H3A), N6(H6A), N9(H9), N10(H10), N11(H11A), N12(H12), C2AA(H2AA), C9(H9A),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C47(H47), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67),
 C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C88(H88),
 C89(H89), C82(H), C95(HM)
3.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C54(H54A,H54B,H54C), C63(H63A,
 H63B,H63C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C92(H92A,H92B,H92C), C96(H96A,H96B,H96C), C99(H99A,H99B,
 H99C), C90(HA,HB,HC), C93(HD,HE,HF), C94(HJ,HK,HL), C98(HN,HO,HP), C100(HQ,HR,
 HS)
;
_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 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.658
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.57431(4) 0.49003(4) 0.81216(2) 0.02410(13) Uani 1 1 d . . . . .
Ni2 Ni 0.72481(4) 0.21712(4) 0.66709(2) 0.02530(14) Uani 1 1 d . . . . .
Ni3 Ni 0.80857(4) 0.48972(4) 0.85366(2) 0.02414(13) Uani 1 1 d . . . . .
Ni4 Ni 0.85443(4) 0.46046(4) 0.74521(2) 0.02626(14) Uani 1 1 d . . . . .
Ni5 Ni 0.78392(4) 0.64828(4) 0.81893(2) 0.02646(14) Uani 1 1 d . . . . .
Ni6 Ni 0.54438(4) 0.26985(4) 0.65971(2) 0.02581(14) Uani 1 1 d . . . . .
Ni7 Ni 0.42157(4) 0.28238(4) 0.76823(2) 0.02900(14) Uani 1 1 d . . . . .
Ni8 Ni 0.43511(5) 0.40469(4) 0.69350(2) 0.03170(15) Uani 1 1 d . . . . .
Ni9 Ni 0.79225(4) 0.40052(4) 0.63369(2) 0.02886(14) Uani 1 1 d . . . . .
O1 O 0.57846(16) 0.34589(16) 0.78535(8) 0.0247(5) Uani 1 1 d . . . . .
O2 O 0.63089(17) 0.26910(16) 0.72064(8) 0.0243(5) Uani 1 1 d . . . . .
O3 O 0.66615(17) 0.28119(17) 0.62755(8) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.6491 0.2426 0.5932 0.031 Uiso 1 1 calc R . . . .
O4 O 0.73826(16) 0.37756(16) 0.78334(8) 0.0238(5) Uani 1 1 d . . . . .
O5 O 0.75038(17) 0.48264(17) 0.70015(8) 0.0277(5) Uani 1 1 d . . . . .
O6 O 0.70317(17) 0.54424(16) 0.85251(8) 0.0255(5) Uani 1 1 d . . . . .
H6 H 0.6965 0.5755 0.8862 0.031 Uiso 1 1 calc R . . . .
O7 O 0.58714(18) 0.42617(17) 0.68757(9) 0.0283(5) Uani 1 1 d . . . . .
O8 O 0.86449(19) 0.56700(18) 0.80346(8) 0.0263(5) Uani 1 1 d . . . . .
O9 O 0.66726(17) 0.53882(16) 0.75701(8) 0.0261(5) Uani 1 1 d . . . . .
O10 O 0.88612(18) 0.60813(18) 0.91057(9) 0.0311(5) Uani 1 1 d . . . . .
O11 O 0.44900(18) 0.42358(17) 0.76749(9) 0.0299(5) Uani 1 1 d D . . . .
O12 O 0.8030(2) 0.18303(19) 0.61004(9) 0.0349(6) Uani 1 1 d . . . . .
O13 O 0.83324(19) 0.35080(18) 0.68719(9) 0.0274(5) Uani 1 1 d . . . . .
O14 O 0.4283(2) 0.2693(2) 0.69529(10) 0.0302(6) Uani 1 1 d . . . . .
O15 O 0.50487(18) 0.45956(18) 0.87259(9) 0.0314(5) Uani 1 1 d . . . . .
O16 O 0.61461(19) 0.08213(18) 0.64258(10) 0.0345(6) Uani 1 1 d . . . . .
O17 O 0.48621(18) 0.12068(18) 0.63374(10) 0.0341(6) Uani 1 1 d . . . . .
O18 O 0.8416(2) 0.3159(2) 0.58099(9) 0.0377(6) Uani 1 1 d . . . . .
O19 O 0.87893(19) 0.73019(18) 0.88186(9) 0.0329(6) Uani 1 1 d . . . . .
O20 O 0.54960(19) 0.61483(18) 0.82861(10) 0.0337(6) Uani 1 1 d . . . . .
O21 O 0.4800(2) 0.2636(2) 0.59465(10) 0.0395(6) Uani 1 1 d . . . . .
O22 O 0.7022(2) 0.72858(19) 0.83555(10) 0.0371(6) Uani 1 1 d . . . . .
O23 O 0.9235(2) 0.5153(2) 0.64027(10) 0.0412(7) Uani 1 1 d . . . . .
O24 O 0.9715(2) 0.5542(2) 0.72059(10) 0.0417(7) Uani 1 1 d . . . . .
O25 O 0.9255(2) 0.4497(2) 0.85506(10) 0.0384(6) Uani 1 1 d . . . . .
O26 O 0.4059(2) 0.3658(2) 0.61870(10) 0.0408(6) Uani 1 1 d . . . . .
O27 O 0.4057(2) 0.30413(19) 0.84142(10) 0.0379(6) Uani 1 1 d . . . . .
O28 O 0.95466(19) 0.4252(2) 0.77640(10) 0.0404(7) Uani 1 1 d . . . . .
O29 O 0.2685(2) 0.2375(2) 0.75599(12) 0.0502(8) Uani 1 1 d . . . . .
O30 O 0.2833(2) 0.3713(2) 0.69450(12) 0.0516(8) Uani 1 1 d . . . . .
N1 N 0.7375(2) 0.3995(2) 0.89700(10) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.8564(2) 0.7360(2) 0.77385(12) 0.0353(7) Uani 1 1 d . . . . .
N3 N 0.6442(2) 0.3337(2) 0.88132(11) 0.0300(6) Uani 1 1 d . . . . .
H3A H 0.6098 0.3325 0.8564 0.036 Uiso 1 1 calc R . . . .
N4 N 0.7364(3) 0.4529(2) 0.58496(12) 0.0365(7) Uani 1 1 d . . . . .
N5 N 0.7795(2) 0.1652(2) 0.71656(11) 0.0288(6) Uani 1 1 d . . . . .
N6 N 0.7868(2) 0.2090(2) 0.76541(11) 0.0311(7) Uani 1 1 d . . . . .
H6A H 0.7821 0.2641 0.7767 0.037 Uiso 1 1 calc R . . . .
N7 N 0.4056(2) 0.1423(2) 0.76615(12) 0.0319(7) Uani 1 1 d . . . . .
N8 N 0.4607(3) 0.5473(2) 0.69406(13) 0.0418(8) Uani 1 1 d . . . . .
N9 N 0.8501(3) 0.6940(2) 0.72539(12) 0.0377(7) Uani 1 1 d . . . . .
H9 H 0.8254 0.6320 0.7128 0.045 Uiso 1 1 calc R . . . .
N10 N 0.6559(3) 0.4724(2) 0.59513(12) 0.0399(8) Uani 1 1 d . . . . .
H10 H 0.6230 0.4598 0.6196 0.048 Uiso 1 1 calc R . . . .
N11 N 0.4744(2) 0.1104(2) 0.74919(12) 0.0364(7) Uani 1 1 d . . . . .
H11A H 0.5227 0.1426 0.7350 0.044 Uiso 1 1 calc R . . . .
N12 N 0.5470(3) 0.6189(2) 0.71554(12) 0.0409(8) Uani 1 1 d . . . . .
H12 H 0.5892 0.6101 0.7327 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6490(2) 0.3311(2) 0.76284(12) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.6681(2) 0.4819(2) 0.71535(12) 0.0244(7) Uani 1 1 d . . . . .
N16 N 0.1184(4) 0.2116(4) 0.7851(3) 0.098(2) Uani 1 1 d . . . . .
N17 N 0.1338(4) 0.2807(8) 0.6487(3) 0.135(3) Uani 1 1 d . . . . .
C1 C 0.8379(3) 0.2323(3) 0.57961(13) 0.0340(8) Uani 1 1 d . . . . .
C1AA C 0.9083(3) 0.6962(3) 0.91234(12) 0.0288(7) Uani 1 1 d . . . . .
C2AA C 0.8060(3) 0.0749(3) 0.76215(14) 0.0358(8) Uani 1 1 d . . . . .
H2AA H 0.8160 0.0243 0.7707 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5298(3) 0.0642(3) 0.62494(13) 0.0300(8) Uani 1 1 d . . . . .
C5 C 0.6106(3) 0.7010(3) 0.83640(13) 0.0307(8) Uani 1 1 d . . . . .
C3AA C 0.7639(3) 0.3765(3) 0.93605(13) 0.0321(8) Uani 1 1 d . . . . .
C7 C 0.7920(3) 0.0830(3) 0.71444(14) 0.0302(8) Uani 1 1 d . . . . .
C8 C 0.4752(3) -0.0346(3) 0.59014(15) 0.0359(9) Uani 1 1 d . . . . .
C9 C 0.6868(3) 0.2964(3) 0.94483(14) 0.0365(9) Uani 1 1 d . . . . .
H9A H 0.6865 0.2666 0.9699 0.044 Uiso 1 1 calc R . . . .
C10 C 0.6117(3) 0.2705(3) 0.90918(14) 0.0330(8) Uani 1 1 d . . . . .
C11 C 0.4611(3) 0.0234(3) 0.75631(14) 0.0348(8) Uani 1 1 d . . . . .
C12 C 0.9792(3) 0.7693(3) 0.95600(14) 0.0367(9) Uani 1 1 d . . . . .
C0AA C 0.9847(3) 0.5611(3) 0.67734(15) 0.0366(9) Uani 1 1 d . . . . .
C4AA C 0.4191(3) 0.2987(3) 0.58797(15) 0.0359(9) Uani 1 1 d . . . . .
C15 C 0.8021(3) 0.1566(3) 0.79392(14) 0.0352(8) Uani 1 1 d . . . . .
C16 C 0.9814(3) 0.4466(3) 0.82124(15) 0.0373(9) Uani 1 1 d . . . . .
C17 C 0.4357(3) 0.3824(3) 0.87480(14) 0.0306(8) Uani 1 1 d . . . . .
C18 C 0.3550(3) 0.2549(3) 0.53979(15) 0.0410(10) Uani 1 1 d . . . . .
C19 C 0.3816(3) 0.3838(3) 0.92000(14) 0.0335(8) Uani 1 1 d . . . . .
C20 C 0.5713(3) 0.7796(3) 0.84700(14) 0.0349(8) Uani 1 1 d . . . . .
C21 C 1.0881(3) 0.4703(3) 0.83517(15) 0.0388(9) Uani 1 1 d . . . . .
C22 C 0.5610(4) 0.7054(3) 0.70768(16) 0.0443(10) Uani 1 1 d . . . . .
C23 C 0.8629(3) 0.4344(3) 0.96468(16) 0.0438(10) Uani 1 1 d . . . . .
H23A H 0.9038 0.4786 0.9471 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.8927 0.3911 0.9691 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.8557 0.4707 0.9963 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.7659(4) 0.4829(3) 0.54476(15) 0.0469(11) Uani 1 1 d . . . . .
C25 C 0.8977(4) 0.8314(3) 0.77848(17) 0.0464(10) Uani 1 1 d . . . . .
C26 C 1.0834(3) 0.6313(3) 0.66975(15) 0.0404(9) Uani 1 1 d . . . . .
C27 C 0.7902(3) 0.0151(3) 0.66655(15) 0.0423(9) Uani 1 1 d . . . . .
H27A H 0.7287 -0.0406 0.6597 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.8431 -0.0058 0.6681 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.7977 0.0478 0.6409 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.8786(3) 0.1858(3) 0.53641(15) 0.0400(9) Uani 1 1 d . . . . .
C29 C 0.4085(3) 0.4682(3) 0.95768(15) 0.0375(9) Uani 1 1 d . . . . .
H29 H 0.4631 0.5230 0.9559 0.045 Uiso 1 1 calc R . . . .
C30 C 0.4908(4) -0.1157(3) 0.59424(18) 0.0489(11) Uani 1 1 d . . . . .
H30 H 0.5353 -0.1101 0.6193 0.059 Uiso 1 1 calc R . . . .
C31 C 1.1541(3) 0.4869(3) 0.80077(17) 0.0431(10) Uani 1 1 d . . . . .
H31 H 1.1323 0.4820 0.7689 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3668(3) 0.1817(4) 0.50490(15) 0.0476(11) Uani 1 1 d . . . . .
H32 H 0.4159 0.1608 0.5109 0.057 Uiso 1 1 calc R . . . .
C33 C 0.7015(4) 0.5202(4) 0.52955(17) 0.0561(13) Uani 1 1 d . . . . .
H33 H 0.7047 0.5446 0.5021 0.067 Uiso 1 1 calc R . . . .
C34 C 0.6333(4) 0.5140(4) 0.56249(17) 0.0512(11) Uani 1 1 d . . . . .
C35 C 0.3555(3) 0.4727(4) 0.99823(16) 0.0464(10) Uani 1 1 d . . . . .
H35 H 0.3749 0.5298 1.0234 0.056 Uiso 1 1 calc R . . . .
C36 C 0.8863(4) 0.7592(3) 0.69887(16) 0.0457(10) Uani 1 1 d . . . . .
C37 C 0.2748(4) 0.3927(4) 1.00089(19) 0.0593(13) Uani 1 1 d . . . . .
H37 H 0.2384 0.3956 1.0277 0.071 Uiso 1 1 calc R . . . .
C38 C 0.4717(3) 0.7552(3) 0.83837(19) 0.0486(11) Uani 1 1 d . . . . .
H38 H 0.4296 0.6903 0.8254 0.058 Uiso 1 1 calc R . . . .
C39 C 0.9173(4) 0.8487(3) 0.73195(19) 0.0566(13) Uani 1 1 d . . . . .
H39 H 0.9458 0.9091 0.7250 0.068 Uiso 1 1 calc R . . . .
C40 C 0.3784(4) -0.0080(4) 0.77943(19) 0.0522(11) Uani 1 1 d . . . . .
H40 H 0.3506 -0.0655 0.7892 0.063 Uiso 1 1 calc R . . . .
C41 C 0.8108(4) 0.1899(4) 0.84847(16) 0.0551(12) Uani 1 1 d . . . . .
H41A H 0.8547 0.2573 0.8591 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.8361 0.1518 0.8625 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.7472 0.1821 0.8591 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.6327(4) 0.8766(3) 0.86590(19) 0.0497(11) Uani 1 1 d . . . . .
H42 H 0.7001 0.8946 0.8713 0.060 Uiso 1 1 calc R . . . .
C43 C 1.2532(3) 0.5112(3) 0.81338(19) 0.0500(11) Uani 1 1 d . . . . .
H43 H 1.2974 0.5230 0.7899 0.060 Uiso 1 1 calc R . . . .
C44 C 0.5108(3) 0.1898(3) 0.89791(18) 0.0485(11) Uani 1 1 d . . . . .
H44A H 0.4622 0.2173 0.9016 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.5025 0.1496 0.9202 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.5033 0.1511 0.8647 0.073 Uiso 1 1 calc GR . . . .
C45 C 1.0112(4) 0.8682(4) 0.9609(2) 0.0621(14) Uani 1 1 d . . . . .
H45 H 0.9876 0.8909 0.9379 0.074 Uiso 1 1 calc R . . . .
C46 C 0.8542(4) 0.4758(4) 0.52239(18) 0.0593(13) Uani 1 1 d . . . . .
H46A H 0.8877 0.4539 0.5431 0.089 Uiso 1 1 calc GR . . . .
H46B H 0.8975 0.5386 0.5191 0.089 Uiso 1 1 calc GR . . . .
H46C H 0.8347 0.4302 0.4905 0.089 Uiso 1 1 calc GR . . . .
C47 C 1.1026(4) 0.6507(4) 0.62509(19) 0.0544(12) Uani 1 1 d . . . . .
H47 H 1.0537 0.6191 0.5987 0.065 Uiso 1 1 calc R . . . .
C48 C 0.6535(4) 0.7934(3) 0.72779(19) 0.0543(12) Uani 1 1 d . . . . .
H48A H 0.6878 0.7818 0.7529 0.081 Uiso 1 1 calc GR . . . .
H48B H 0.6375 0.8484 0.7416 0.081 Uiso 1 1 calc GR . . . .
H48C H 0.6944 0.8064 0.7018 0.081 Uiso 1 1 calc GR . . . .
C49 C 1.0171(5) 0.7376(4) 0.98959(19) 0.0656(16) Uani 1 1 d . . . . .
H49 H 0.9966 0.6711 0.9863 0.079 Uiso 1 1 calc R . . . .
C50 C 1.1221(4) 0.4796(4) 0.88313(19) 0.0578(13) Uani 1 1 d . . . . .
H50 H 1.0785 0.4699 0.9070 0.069 Uiso 1 1 calc R . . . .
C51 C 0.3059(4) 0.1381(5) 0.46044(19) 0.0656(15) Uani 1 1 d . . . . .
H51 H 0.3148 0.0892 0.4367 0.079 Uiso 1 1 calc R . . . .
C52 C 0.4105(4) -0.0441(4) 0.5518(2) 0.0642(15) Uani 1 1 d . . . . .
H52 H 0.3987 0.0095 0.5487 0.077 Uiso 1 1 calc R . . . .
C53 C 0.4948(4) 0.9218(4) 0.8686(2) 0.0647(15) Uani 1 1 d . . . . .
H53 H 0.4695 0.9696 0.8764 0.078 Uiso 1 1 calc R . . . .
C54 C 0.5322(4) -0.0227(4) 0.74079(19) 0.0526(11) Uani 1 1 d . . . . .
H54A H 0.5708 0.0068 0.7172 0.079 Uiso 1 1 calc GR . . . .
H54B H 0.4968 -0.0912 0.7262 0.079 Uiso 1 1 calc GR . . . .
H54C H 0.5747 -0.0133 0.7690 0.079 Uiso 1 1 calc GR . . . .
C55 C 0.3006(4) 0.3027(4) 0.92395(19) 0.0566(13) Uani 1 1 d . . . . .
H55 H 0.2821 0.2445 0.8995 0.068 Uiso 1 1 calc R . . . .
C56 C 0.9218(4) 0.2352(5) 0.50231(19) 0.0610(13) Uani 1 1 d . . . . .
H56 H 0.9280 0.2990 0.5062 0.073 Uiso 1 1 calc R . . . .
C57 C 0.2330(5) 0.1682(4) 0.4523(2) 0.0712(17) Uani 1 1 d . . . . .
H57 H 0.1923 0.1395 0.4228 0.085 Uiso 1 1 calc R . . . .
C58 C 0.4399(5) -0.2053(4) 0.5610(2) 0.0674(17) Uani 1 1 d . . . . .
H58 H 0.4485 -0.2601 0.5647 0.081 Uiso 1 1 calc R . . . .
C59 C 0.4823(4) 0.6933(4) 0.6788(2) 0.0592(13) Uani 1 1 d . . . . .
H59 H 0.4705 0.7402 0.6673 0.071 Uiso 1 1 calc R . . . .
C60 C 0.4223(4) 0.5937(4) 0.6700(2) 0.0606(14) Uani 1 1 d . . . . .
C61 C 1.1596(4) 0.6731(4) 0.70825(19) 0.0625(14) Uani 1 1 d . . . . .
H61 H 1.1484 0.6575 0.7382 0.075 Uiso 1 1 calc R . . . .
C62 C 0.5941(4) 0.9469(4) 0.8769(2) 0.0640(14) Uani 1 1 d . . . . .
H62 H 0.6358 1.0119 0.8900 0.077 Uiso 1 1 calc R . . . .
C63 C 0.5500(5) 0.5462(5) 0.5672(2) 0.0722(16) Uani 1 1 d . . . . .
H63A H 0.4891 0.4903 0.5629 0.108 Uiso 1 1 calc GR . . . .
H63B H 0.5499 0.5798 0.5426 0.108 Uiso 1 1 calc GR . . . .
H63C H 0.5576 0.5892 0.5993 0.108 Uiso 1 1 calc GR . . . .
C64 C 1.2861(4) 0.5177(4) 0.8595(2) 0.0601(13) Uani 1 1 d . . . . .
H64 H 1.3520 0.5318 0.8673 0.072 Uiso 1 1 calc R . . . .
C65 C 0.8702(4) 0.0913(4) 0.5287(2) 0.0621(13) Uani 1 1 d . . . . .
H65 H 0.8403 0.0565 0.5512 0.074 Uiso 1 1 calc R . . . .
C66 C 0.4334(4) 0.8268(4) 0.8489(2) 0.0626(14) Uani 1 1 d . . . . .
H66 H 0.3663 0.8097 0.8424 0.075 Uiso 1 1 calc R . . . .
C67 C 0.2811(5) 0.2836(4) 0.5307(2) 0.0683(17) Uani 1 1 d . . . . .
H67 H 0.2722 0.3328 0.5542 0.082 Uiso 1 1 calc R . . . .
C68 C 0.9148(5) 0.9034(3) 0.8276(2) 0.0635(14) Uani 1 1 d . . . . .
H68A H 0.8915 0.8691 0.8524 0.095 Uiso 1 1 calc GR . . . .
H68B H 0.8799 0.9442 0.8265 0.095 Uiso 1 1 calc GR . . . .
H68C H 0.9838 0.9431 0.8354 0.095 Uiso 1 1 calc GR . . . .
C69 C 0.8835(5) 0.7285(4) 0.64394(19) 0.0663(15) Uani 1 1 d . . . . .
H69A H 0.8986 0.6718 0.6347 0.099 Uiso 1 1 calc GR . . . .
H69B H 0.9311 0.7804 0.6328 0.099 Uiso 1 1 calc GR . . . .
H69C H 0.8191 0.7135 0.6291 0.099 Uiso 1 1 calc GR . . . .
C70 C 0.3630(4) -0.1344(5) 0.5176(2) 0.087(2) Uani 1 1 d . . . . .
H70 H 0.3214 -0.1401 0.4913 0.104 Uiso 1 1 calc R . . . .
C71 C 0.3770(4) -0.2138(4) 0.5226(2) 0.081(2) Uani 1 1 d . . . . .
H71 H 0.3442 -0.2739 0.5001 0.098 Uiso 1 1 calc R . . . .
C72 C 1.1937(4) 0.7170(4) 0.6183(2) 0.0645(14) Uani 1 1 d . . . . .
H72 H 1.2051 0.7310 0.5880 0.077 Uiso 1 1 calc R . . . .
C73 C 1.2210(4) 0.5033(5) 0.8951(2) 0.0716(17) Uani 1 1 d . . . . .
H73 H 1.2439 0.5097 0.9271 0.086 Uiso 1 1 calc R . . . .
C74 C 0.2475(5) 0.3078(5) 0.9639(2) 0.0733(17) Uani 1 1 d . . . . .
H74 H 0.1926 0.2534 0.9659 0.088 Uiso 1 1 calc R . . . .
C75 C 1.2668(4) 0.7616(5) 0.6568(3) 0.0763(18) Uani 1 1 d . . . . .
H75 H 1.3269 0.8080 0.6528 0.092 Uiso 1 1 calc R . . . .
C76 C 0.3448(4) 0.0691(4) 0.7850(2) 0.0557(12) Uani 1 1 d . . . . .
C77 C 1.2516(4) 0.7377(5) 0.7018(2) 0.0772(18) Uani 1 1 d . . . . .
H77 H 1.3025 0.7649 0.7271 0.093 Uiso 1 1 calc R . . . .
C78 C 0.9563(5) 0.1899(6) 0.4622(2) 0.086(2) Uani 1 1 d . . . . .
H78 H 0.9855 0.2237 0.4392 0.104 Uiso 1 1 calc R . . . .
C79 C 1.0790(5) 0.9340(4) 1.0005(2) 0.080(2) Uani 1 1 d . . . . .
H79 H 1.1010 1.0006 1.0037 0.096 Uiso 1 1 calc R . . . .
C80 C 0.9045(6) 0.0465(6) 0.4890(3) 0.085(2) Uani 1 1 d . . . . .
H80 H 0.8979 -0.0175 0.4847 0.102 Uiso 1 1 calc R . . . .
C81 C 1.0853(6) 0.8031(5) 1.0282(2) 0.094(3) Uani 1 1 d . . . . .
H81 H 1.1122 0.7806 1.0500 0.113 Uiso 1 1 calc R . . . .
C83 C 1.1133(6) 0.9007(5) 1.0344(2) 0.089(2) Uani 1 1 d . . . . .
H83 H 1.1557 0.9446 1.0617 0.107 Uiso 1 1 calc R . . . .
C84 C 0.9483(6) 0.0971(6) 0.4559(3) 0.096(2) Uani 1 1 d . . . . .
H84 H 0.9726 0.0679 0.4290 0.116 Uiso 1 1 calc R . . . .
C85 C 0.2192(5) 0.2398(4) 0.4869(2) 0.084(2) Uani 1 1 d . . . . .
H85 H 0.1689 0.2592 0.4812 0.101 Uiso 1 1 calc R . . . .
C86 C 0.2552(5) 0.0724(5) 0.8098(3) 0.0816(19) Uani 1 1 d . . . . .
H86A H 0.2639 0.1390 0.8230 0.122 Uiso 1 1 calc GR . . . .
H86B H 0.2468 0.0409 0.8361 0.122 Uiso 1 1 calc GR . . . .
H86C H 0.1980 0.0394 0.7863 0.122 Uiso 1 1 calc GR . . . .
C87 C 0.3256(5) 0.5404(4) 0.6383(3) 0.087(2) Uani 1 1 d . . . . .
H87A H 0.3121 0.4721 0.6280 0.130 Uiso 1 1 calc GR . . . .
H87B H 0.3287 0.5652 0.6099 0.130 Uiso 1 1 calc GR . . . .
H87C H 0.2742 0.5498 0.6568 0.130 Uiso 1 1 calc GR . . . .
C88 C 0.2145(4) 0.2530(5) 0.7876(3) 0.0759(17) Uani 1 1 d . . . . .
H88 H 0.2461 0.2998 0.8167 0.091 Uiso 1 1 calc R . . . .
C89 C 0.2263(5) 0.2989(6) 0.6644(3) 0.090(2) Uani 1 1 d . . . . .
H89 H 0.2497 0.2513 0.6509 0.108 Uiso 1 1 calc R . . . .
C92 C 0.0636(6) 0.2313(7) 0.8257(5) 0.149(5) Uani 1 1 d . . . . .
H92A H 0.0243 0.1714 0.8335 0.224 Uiso 1 1 calc GR . . . .
H92B H 0.0216 0.2604 0.8167 0.224 Uiso 1 1 calc GR . . . .
H92C H 0.1083 0.2752 0.8538 0.224 Uiso 1 1 calc GR . . . .
C96 C 0.0763(7) 0.1876(10) 0.6138(4) 0.170(6) Uani 1 1 d . . . . .
H96A H 0.0722 0.1973 0.5815 0.254 Uiso 1 1 calc GR . . . .
H96B H 0.0113 0.1612 0.6236 0.254 Uiso 1 1 calc GR . . . .
H96C H 0.1075 0.1432 0.6132 0.254 Uiso 1 1 calc GR . . . .
C97 C 0.0873(7) 0.3485(11) 0.6648(5) 0.218(9) Uani 1 1 d . . . . .
H97A H 0.0214 0.3208 0.6489 0.328 Uiso 1 1 calc R . . . .
H97B H 0.1240 0.4082 0.6563 0.328 Uiso 1 1 calc R . . . .
H97C H 0.0858 0.3613 0.6998 0.328 Uiso 1 1 calc R . . . .
C99 C 0.0606(7) 0.1442(12) 0.7395(6) 0.224(9) Uani 1 1 d . . . . .
H99A H 0.0284 0.1756 0.7243 0.337 Uiso 1 1 calc GR . . . .
H99B H 0.0122 0.0875 0.7466 0.337 Uiso 1 1 calc GR . . . .
H99C H 0.1033 0.1254 0.7175 0.337 Uiso 1 1 calc GR . . . .
O31 O 0.4184(5) -0.1411(5) 0.9832(2) 0.1123(19) Uani 1 1 d . . . . .
N15 N 0.5570(5) -0.1760(4) 0.97816(19) 0.0808(16) Uani 1 1 d . . . . .
C82 C 0.5085(9) -0.1172(6) 0.9860(3) 0.103(3) Uani 1 1 d . . . . .
H H 0.5470 -0.0506 0.9945 0.124 Uiso 1 1 calc R . . . .
C90 C 0.5080(7) -0.2775(5) 0.9664(3) 0.106(3) Uani 1 1 d . . . . .
HA H 0.5079 -0.2997 0.9955 0.159 Uiso 1 1 calc GR . . . .
HB H 0.5409 -0.3066 0.9423 0.159 Uiso 1 1 calc GR . . . .
HC H 0.4415 -0.2960 0.9533 0.159 Uiso 1 1 calc GR . . . .
C93 C 0.6638(7) -0.1355(8) 0.9849(4) 0.135(4) Uani 1 1 d . . . . .
HD H 0.6885 -0.0658 0.9921 0.203 Uiso 1 1 calc GR . . . .
HE H 0.6882 -0.1602 0.9554 0.203 Uiso 1 1 calc GR . . . .
HF H 0.6853 -0.1539 1.0117 0.203 Uiso 1 1 calc GR . . . .
O32 O 0.2819(5) 0.0871(4) 0.6293(3) 0.126(2) Uani 1 1 d D . . . .
HG H 0.3412 0.0957 0.6138 0.189 Uiso 1 1 d R . . . .
C91 C 0.2535(7) -0.0009(6) 0.6442(4) 0.131(4) Uani 1 1 d D . . . .
HH H 0.3057 0.0021 0.6661 0.158 Uiso 1 1 calc R . . . .
HI H 0.2396 -0.0559 0.6158 0.158 Uiso 1 1 calc R . . . .
C94 C 0.1632(7) -0.0114(11) 0.6701(5) 0.211(9) Uani 1 1 d D . . . .
HJ H 0.1226 0.0109 0.6540 0.317 Uiso 1 1 calc GR . . . .
HK H 0.1818 0.0267 0.7037 0.317 Uiso 1 1 calc GR . . . .
HL H 0.1273 -0.0787 0.6693 0.317 Uiso 1 1 calc GR . . . .
O33 O 0.2594(8) -0.0277(7) 0.9016(3) 0.176(4) Uani 1 1 d . . . . .
N18 N 0.1897(5) -0.1903(6) 0.8853(4) 0.136(4) Uani 1 1 d . . . . .
C95 C 0.2497(8) -0.1054(7) 0.9113(4) 0.120(3) Uani 1 1 d . . . . .
HM H 0.2874 -0.1023 0.9386 0.144 Uiso 1 1 calc R . . . .
C98 C 0.1267(9) -0.1984(12) 0.8430(4) 0.178(7) Uani 1 1 d . . . . .
HN H 0.0650 -0.1985 0.8534 0.268 Uiso 1 1 calc GR . . . .
HO H 0.1154 -0.2580 0.8186 0.268 Uiso 1 1 calc GR . . . .
HP H 0.1584 -0.1441 0.8294 0.268 Uiso 1 1 calc GR . . . .
C100 C 0.1851(11) -0.2764(8) 0.8968(7) 0.247(12) Uani 1 1 d . . . . .
HQ H 0.2339 -0.2599 0.9236 0.371 Uiso 1 1 calc GR . . . .
HR H 0.1973 -0.3181 0.8685 0.371 Uiso 1 1 calc GR . . . .
HS H 0.1210 -0.3097 0.9060 0.371 Uiso 1 1 calc GR . . . .
H11 H 0.406(2) 0.446(3) 0.7813(15) 0.034(11) Uiso 1 1 d D . . . .
H8 H 0.918(3) 0.602(3) 0.8084(16) 0.030(11) Uiso 1 1 d . . . . .
H14 H 0.392(3) 0.233(3) 0.6837(16) 0.016(11) Uiso 1 1 d . . . . .
H13 H 0.879(3) 0.344(3) 0.6835(15) 0.018(10) Uiso 1 1 d . . . . .
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'
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
O6 Ni1 O1 92.91(9) . . ?
O6 Ni1 O9 81.85(9) . . ?
O6 Ni1 O11 173.59(10) . . ?
O6 Ni1 O15 89.49(10) . . ?
O6 Ni1 O20 96.85(10) . . ?
O9 Ni1 O1 89.32(9) . . ?
O11 Ni1 O1 81.00(9) . . ?
O11 Ni1 O9 96.00(10) . . ?
O11 Ni1 O15 92.96(11) . . ?
O11 Ni1 O20 89.21(10) . . ?
O15 Ni1 O1 94.49(10) . . ?
O15 Ni1 O9 170.72(10) . . ?
O20 Ni1 O1 170.16(10) . . ?
O20 Ni1 O9 90.78(10) . . ?
O20 Ni1 O15 86.91(11) . . ?
O2 Ni2 Ni9 91.59(6) . . ?
O3 Ni2 Ni9 42.36(7) . . ?
O3 Ni2 O2 77.82(9) . . ?
O3 Ni2 O12 91.55(10) . . ?
O3 Ni2 O16 94.62(10) . . ?
O3 Ni2 N5 171.20(11) . . ?
O12 Ni2 Ni9 79.74(8) . . ?
O12 Ni2 O2 169.33(10) . . ?
O12 Ni2 N5 96.59(11) . . ?
O13 Ni2 Ni9 42.52(8) . . ?
O13 Ni2 O2 89.80(10) . . ?
O13 Ni2 O3 82.95(10) . . ?
O13 Ni2 O12 87.96(11) . . ?
O13 Ni2 O16 176.67(11) . . ?
O13 Ni2 N5 93.95(11) . . ?
O16 Ni2 Ni9 134.52(8) . . ?
O16 Ni2 O2 91.91(10) . . ?
O16 Ni2 O12 89.84(11) . . ?
O16 Ni2 N5 88.78(11) . . ?
N5 Ni2 Ni9 136.11(9) . . ?
N5 Ni2 O2 93.98(10) . . ?
O4 Ni3 Ni5 93.55(6) . . ?
O6 Ni3 Ni5 42.96(7) . . ?
O6 Ni3 O4 90.98(9) . . ?
O6 Ni3 O10 88.59(10) . . ?
O6 Ni3 O25 173.84(11) . . ?
O6 Ni3 N1 94.24(11) . . ?
O8 Ni3 Ni5 42.43(7) . . ?
O8 Ni3 O4 78.72(9) . . ?
O8 Ni3 O6 83.22(10) . . ?
O8 Ni3 O10 91.22(10) . . ?
O8 Ni3 O25 92.34(11) . . ?
O8 Ni3 N1 172.36(11) . . ?
O10 Ni3 Ni5 79.31(7) . . ?
O10 Ni3 O4 169.91(10) . . ?
O10 Ni3 O25 87.23(11) . . ?
O10 Ni3 N1 95.93(11) . . ?
O25 Ni3 Ni5 131.55(9) . . ?
O25 Ni3 O4 92.34(10) . . ?
O25 Ni3 N1 90.69(12) . . ?
N1 Ni3 Ni5 136.60(9) . . ?
N1 Ni3 O4 94.16(10) . . ?
O5 Ni4 O4 91.86(9) . . ?
O8 Ni4 O4 81.27(10) . . ?
O8 Ni4 O5 95.69(10) . . ?
O8 Ni4 O24 89.81(11) . . ?
O8 Ni4 O28 93.87(11) . . ?
O13 Ni4 O4 95.34(10) . . ?
O13 Ni4 O5 81.48(10) . . ?
O13 Ni4 O8 175.55(11) . . ?
O13 Ni4 O24 93.73(11) . . ?
O13 Ni4 O28 89.11(11) . . ?
O24 Ni4 O4 170.50(10) . . ?
O24 Ni4 O5 92.28(11) . . ?
O28 Ni4 O4 91.83(11) . . ?
O28 Ni4 O5 170.17(10) . . ?
O28 Ni4 O24 85.48(13) . . ?
O6 Ni5 Ni3 43.10(7) . . ?
O6 Ni5 O9 77.70(9) . . ?
O6 Ni5 O19 92.51(10) . . ?
O6 Ni5 N2 170.38(11) . . ?
O8 Ni5 Ni3 42.94(7) . . ?
O8 Ni5 O6 83.84(10) . . ?
O8 Ni5 O9 89.42(9) . . ?
O8 Ni5 O19 88.72(10) . . ?
O8 Ni5 O22 178.88(11) . . ?
O8 Ni5 N2 92.70(12) . . ?
O9 Ni5 Ni3 91.96(6) . . ?
O19 Ni5 Ni3 80.14(7) . . ?
O19 Ni5 O9 170.18(10) . . ?
O19 Ni5 N2 96.39(12) . . ?
O22 Ni5 Ni3 135.94(9) . . ?
O22 Ni5 O6 95.12(11) . . ?
O22 Ni5 O9 90.78(10) . . ?
O22 Ni5 O19 90.90(11) . . ?
O22 Ni5 N2 88.39(13) . . ?
N2 Ni5 Ni3 135.25(10) . . ?
N2 Ni5 O9 93.32(11) . . ?
O2 Ni6 O7 90.61(9) . . ?
O3 Ni6 O2 81.86(9) . . ?
O3 Ni6 O7 94.93(10) . . ?
O3 Ni6 O14 175.41(11) . . ?
O3 Ni6 O17 91.54(10) . . ?
O3 Ni6 O21 88.44(11) . . ?
O14 Ni6 O2 96.47(10) . . ?
O14 Ni6 O7 80.78(11) . . ?
O14 Ni6 O17 92.83(11) . . ?
O14 Ni6 O21 93.46(12) . . ?
O17 Ni6 O2 93.31(10) . . ?
O17 Ni6 O7 172.86(10) . . ?
O21 Ni6 O2 169.70(11) . . ?
O21 Ni6 O7 93.68(10) . . ?
O21 Ni6 O17 83.46(11) . . ?
O11 Ni7 O1 80.70(9) . . ?
O11 Ni7 O29 93.08(12) . . ?
O11 Ni7 N7 174.89(12) . . ?
O14 Ni7 O1 93.97(10) . . ?
O14 Ni7 O11 80.78(11) . . ?
O14 Ni7 O27 173.72(12) . . ?
O14 Ni7 O29 88.55(12) . . ?
O14 Ni7 N7 96.50(12) . . ?
O27 Ni7 O1 89.56(10) . . ?
O27 Ni7 O11 94.69(11) . . ?
O27 Ni7 O29 87.35(12) . . ?
O27 Ni7 N7 88.34(12) . . ?
O29 Ni7 O1 172.81(12) . . ?
N7 Ni7 O1 95.24(11) . . ?
N7 Ni7 O29 91.16(13) . . ?
O11 Ni8 O7 92.94(10) . . ?
O11 Ni8 O14 80.44(11) . . ?
O11 Ni8 O26 171.59(11) . . ?
O11 Ni8 O30 90.02(12) . . ?
O11 Ni8 N8 97.76(12) . . ?
O14 Ni8 O7 79.53(10) . . ?
O14 Ni8 O30 96.69(13) . . ?
O14 Ni8 N8 172.85(13) . . ?
O26 Ni8 O7 91.28(11) . . ?
O26 Ni8 O14 93.20(11) . . ?
O26 Ni8 O30 85.24(13) . . ?
O26 Ni8 N8 89.22(13) . . ?
O30 Ni8 O7 174.73(11) . . ?
N8 Ni8 O7 93.70(12) . . ?
N8 Ni8 O30 90.21(14) . . ?
O3 Ni9 Ni2 42.71(7) . . ?
O3 Ni9 O5 91.71(9) . . ?
O3 Ni9 O13 82.64(10) . . ?
O3 Ni9 O18 87.90(10) . . ?
O3 Ni9 O23 176.49(12) . . ?
O3 Ni9 N4 93.82(11) . . ?
O5 Ni9 Ni2 93.38(6) . . ?
O13 Ni9 Ni2 41.85(7) . . ?
O13 Ni9 O5 78.78(10) . . ?
O13 Ni9 O18 90.99(11) . . ?
O13 Ni9 O23 94.74(11) . . ?
O13 Ni9 N4 172.50(13) . . ?
O18 Ni9 Ni2 79.39(8) . . ?
O18 Ni9 O5 169.73(10) . . ?
O18 Ni9 N4 95.49(13) . . ?
O23 Ni9 Ni2 134.15(9) . . ?
O23 Ni9 O5 90.07(11) . . ?
O23 Ni9 O18 89.81(12) . . ?
O23 Ni9 N4 89.05(12) . . ?
N4 Ni9 Ni2 135.98(9) . . ?
N4 Ni9 O5 94.78(12) . . ?
Ni7 O1 Ni1 89.89(9) . . ?
C13 O1 Ni1 123.7(2) . . ?
C13 O1 Ni7 133.0(2) . . ?
Ni6 O2 Ni2 89.22(8) . . ?
C13 O2 Ni2 134.4(2) . . ?
C13 O2 Ni6 123.2(2) . . ?
Ni6 O3 Ni2 100.71(10) . . ?
Ni6 O3 Ni9 128.95(12) . . ?
Ni9 O3 Ni2 94.94(10) . . ?
Ni4 O4 Ni3 89.38(8) . . ?
C13 O4 Ni3 134.3(2) . . ?
C13 O4 Ni4 121.3(2) . . ?
Ni4 O5 Ni9 89.03(9) . . ?
C14 O5 Ni4 121.1(2) . . ?
C14 O5 Ni9 134.5(2) . . ?
Ni1 O6 Ni3 130.89(12) . . ?
Ni1 O6 Ni5 100.52(10) . . ?
Ni5 O6 Ni3 93.94(10) . . ?
Ni8 O7 Ni6 90.53(9) . . ?
C14 O7 Ni6 122.3(2) . . ?
C14 O7 Ni8 133.7(2) . . ?
Ni4 O8 Ni3 100.66(11) . . ?
Ni4 O8 Ni5 130.77(13) . . ?
Ni5 O8 Ni3 94.63(11) . . ?
Ni1 O9 Ni5 88.39(8) . . ?
C14 O9 Ni1 123.4(2) . . ?
C14 O9 Ni5 135.1(2) . . ?
C1AA O10 Ni3 127.3(2) . . ?
Ni1 O11 Ni7 98.18(11) . . ?
Ni1 O11 Ni8 126.36(13) . . ?
Ni8 O11 Ni7 98.73(10) . . ?
C1 O12 Ni2 126.0(3) . . ?
Ni2 O13 Ni9 95.63(11) . . ?
Ni4 O13 Ni2 130.53(14) . . ?
Ni4 O13 Ni9 100.68(12) . . ?
Ni6 O14 Ni7 125.25(14) . . ?
Ni6 O14 Ni8 98.93(13) . . ?
Ni7 O14 Ni8 98.94(12) . . ?
C17 O15 Ni1 127.5(2) . . ?
C4 O16 Ni2 125.8(2) . . ?
C4 O17 Ni6 128.9(2) . . ?
C1 O18 Ni9 127.0(2) . . ?
C1AA O19 Ni5 125.3(2) . . ?
C5 O20 Ni1 128.6(2) . . ?
C4AA O21 Ni6 127.7(3) . . ?
C5 O22 Ni5 129.5(2) . . ?
C0AA O23 Ni9 128.5(3) . . ?
C0AA O24 Ni4 128.8(3) . . ?
C16 O25 Ni3 125.6(3) . . ?
C4AA O26 Ni8 128.0(3) . . ?
C17 O27 Ni7 129.2(3) . . ?
C16 O28 Ni4 126.5(3) . . ?
C88 O29 Ni7 125.4(4) . . ?
C89 O30 Ni8 118.2(4) . . ?
N3 N1 Ni3 118.4(2) . . ?
C3AA N1 Ni3 135.6(3) . . ?
C3AA N1 N3 105.1(3) . . ?
N9 N2 Ni5 118.2(2) . . ?
C25 N2 Ni5 135.3(3) . . ?
C25 N2 N9 105.4(3) . . ?
C10 N3 N1 112.2(3) . . ?
N10 N4 Ni9 118.8(2) . . ?
C24 N4 Ni9 134.9(3) . . ?
C24 N4 N10 105.9(4) . . ?
N6 N5 Ni2 118.0(2) . . ?
C7 N5 Ni2 134.8(2) . . ?
C7 N5 N6 105.4(3) . . ?
C15 N6 N5 112.3(3) . . ?
N11 N7 Ni7 120.4(2) . . ?
N11 N7 C76 103.1(3) . . ?
C76 N7 Ni7 135.8(3) . . ?
N12 N8 Ni8 118.9(2) . . ?
N12 N8 C60 102.1(4) . . ?
C60 N8 Ni8 137.5(3) . . ?
C36 N9 N2 112.9(3) . . ?
C34 N10 N4 112.0(4) . . ?
N7 N11 C11 113.7(3) . . ?
C22 N12 N8 113.6(3) . . ?
O1 C13 O4 119.6(3) . . ?
O2 C13 O1 120.5(3) . . ?
O2 C13 O4 119.9(3) . . ?
O5 C14 O7 119.3(3) . . ?
O9 C14 O5 120.1(3) . . ?
O9 C14 O7 120.5(3) . . ?
C88 N16 C92 123.1(7) . . ?
C88 N16 C99 120.6(7) . . ?
C92 N16 C99 116.3(7) . . ?
C89 N17 C96 118.6(10) . . ?
C89 N17 C97 123.4(9) . . ?
C97 N17 C96 118.0(8) . . ?
O12 C1 C28 116.6(4) . . ?
O18 C1 O12 127.2(4) . . ?
O18 C1 C28 116.2(4) . . ?
O10 C1AA O19 127.3(3) . . ?
O10 C1AA C12 115.7(3) . . ?
O19 C1AA C12 116.9(3) . . ?
C15 C2AA C7 106.5(3) . . ?
O16 C4 C8 116.9(3) . . ?
O17 C4 O16 126.1(3) . . ?
O17 C4 C8 117.1(3) . . ?
O20 C5 O22 126.2(3) . . ?
O20 C5 C20 117.4(3) . . ?
O22 C5 C20 116.5(3) . . ?
N1 C3AA C9 110.0(3) . . ?
N1 C3AA C23 121.4(4) . . ?
C9 C3AA C23 128.5(3) . . ?
N5 C7 C2AA 109.8(3) . . ?
N5 C7 C27 121.4(3) . . ?
C2AA C7 C27 128.8(4) . . ?
C30 C8 C4 121.7(4) . . ?
C30 C8 C52 119.1(4) . . ?
C52 C8 C4 119.2(4) . . ?
C10 C9 C3AA 106.3(3) . . ?
N3 C10 C9 106.3(3) . . ?
N3 C10 C44 121.4(4) . . ?
C9 C10 C44 132.3(4) . . ?
N11 C11 C40 108.6(4) . . ?
N11 C11 C54 121.2(4) . . ?
C40 C11 C54 130.2(4) . . ?
C45 C12 C1AA 120.7(4) . . ?
C49 C12 C1AA 120.1(4) . . ?
C49 C12 C45 119.0(4) . . ?
O23 C0AA O24 126.3(4) . . ?
O23 C0AA C26 117.1(4) . . ?
O24 C0AA C26 116.6(4) . . ?
O21 C4AA O26 125.2(4) . . ?
O21 C4AA C18 117.1(4) . . ?
O26 C4AA C18 117.7(4) . . ?
N6 C15 C2AA 106.0(3) . . ?
N6 C15 C41 121.5(4) . . ?
C2AA C15 C41 132.5(4) . . ?
O25 C16 C21 118.8(3) . . ?
O28 C16 O25 124.6(4) . . ?
O28 C16 C21 116.5(4) . . ?
O15 C17 O27 124.9(4) . . ?
O15 C17 C19 117.9(3) . . ?
O27 C17 C19 117.1(3) . . ?
C32 C18 C4AA 119.9(4) . . ?
C67 C18 C4AA 121.1(4) . . ?
C67 C18 C32 118.9(4) . . ?
C29 C19 C17 120.4(4) . . ?
C29 C19 C55 118.2(4) . . ?
C55 C19 C17 121.2(4) . . ?
C38 C20 C5 119.8(4) . . ?
C38 C20 C42 118.7(4) . . ?
C42 C20 C5 121.5(4) . . ?
C31 C21 C16 119.8(4) . . ?
C31 C21 C50 119.1(4) . . ?
C50 C21 C16 121.1(4) . . ?
N12 C22 C48 121.4(4) . . ?
N12 C22 C59 107.9(4) . . ?
C59 C22 C48 130.7(4) . . ?
N4 C24 C33 109.0(4) . . ?
N4 C24 C46 122.4(4) . . ?
C33 C24 C46 128.6(4) . . ?
N2 C25 C39 109.6(4) . . ?
N2 C25 C68 121.3(4) . . ?
C39 C25 C68 129.1(4) . . ?
C47 C26 C0AA 121.3(4) . . ?
C47 C26 C61 119.1(4) . . ?
C61 C26 C0AA 119.5(4) . . ?
C56 C28 C1 121.0(4) . . ?
C56 C28 C65 117.8(4) . . ?
C65 C28 C1 121.2(4) . . ?
C19 C29 C35 121.2(4) . . ?
C8 C30 C58 119.9(5) . . ?
C21 C31 C43 120.5(4) . . ?
C18 C32 C51 120.7(5) . . ?
C34 C33 C24 107.2(4) . . ?
N10 C34 C33 105.9(4) . . ?
N10 C34 C63 121.9(5) . . ?
C33 C34 C63 132.2(4) . . ?
C37 C35 C29 119.6(4) . . ?
N9 C36 C39 105.7(4) . . ?
N9 C36 C69 121.8(4) . . ?
C39 C36 C69 132.4(4) . . ?
C35 C37 C74 119.9(4) . . ?
C20 C38 C66 120.8(4) . . ?
C36 C39 C25 106.4(4) . . ?
C11 C40 C76 103.0(4) . . ?
C20 C42 C62 120.2(5) . . ?
C64 C43 C31 120.6(5) . . ?
C12 C45 C79 119.7(5) . . ?
C26 C47 C72 121.2(5) . . ?
C12 C49 C81 120.8(5) . . ?
C73 C50 C21 119.8(5) . . ?
C57 C51 C32 119.2(5) . . ?
C8 C52 C70 119.9(6) . . ?
C66 C53 C62 119.9(5) . . ?
C74 C55 C19 120.3(5) . . ?
C28 C56 C78 119.9(6) . . ?
C85 C57 C51 120.9(5) . . ?
C71 C58 C30 120.7(6) . . ?
C22 C59 C60 104.0(4) . . ?
N8 C60 C59 112.3(4) . . ?
N8 C60 C87 121.5(5) . . ?
C59 C60 C87 126.2(5) . . ?
C77 C61 C26 120.3(5) . . ?
C53 C62 C42 120.7(5) . . ?
C43 C64 C73 119.9(5) . . ?
C80 C65 C28 122.2(6) . . ?
C53 C66 C38 119.7(5) . . ?
C18 C67 C85 120.9(5) . . ?
C71 C70 C52 120.6(6) . . ?
C70 C71 C58 119.8(5) . . ?
C75 C72 C47 119.4(5) . . ?
C50 C73 C64 120.1(5) . . ?
C37 C74 C55 120.7(5) . . ?
C72 C75 C77 120.5(5) . . ?
N7 C76 C40 111.6(4) . . ?
N7 C76 C86 123.2(5) . . ?
C40 C76 C86 125.1(5) . . ?
C61 C77 C75 119.2(6) . . ?
C84 C78 C56 121.1(6) . . ?
C83 C79 C45 120.1(6) . . ?
C84 C80 C65 119.2(7) . . ?
C83 C81 C49 120.2(6) . . ?
C81 C83 C79 120.0(5) . . ?
C78 C84 C80 119.8(6) . . ?
C57 C85 C67 119.5(5) . . ?
O29 C88 N16 128.1(6) . . ?
O30 C89 N17 127.1(8) . . ?
C82 N15 C90 122.0(8) . . ?
C82 N15 C93 120.4(8) . . ?
C90 N15 C93 117.5(8) . . ?
O31 C82 N15 127.5(8) . . ?
O32 C91 C94 106.9(10) . . ?
C95 N18 C98 120.2(12) . . ?
C95 N18 C100 120.8(13) . . ?
C100 N18 C98 119.0(11) . . ?
O33 C95 N18 123.3(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.191(2) . ?
Ni1 O6 1.986(2) . ?
Ni1 O9 2.154(2) . ?
Ni1 O11 1.998(2) . ?
Ni1 O15 2.047(3) . ?
Ni1 O20 2.039(3) . ?
Ni2 Ni9 2.9946(8) . ?
Ni2 O2 2.266(2) . ?
Ni2 O3 2.039(2) . ?
Ni2 O12 2.065(3) . ?
Ni2 O13 2.008(3) . ?
Ni2 O16 2.039(3) . ?
Ni2 N5 2.066(3) . ?
Ni3 Ni5 2.9813(8) . ?
Ni3 O4 2.226(2) . ?
Ni3 O6 2.042(2) . ?
Ni3 O8 2.038(3) . ?
Ni3 O10 2.047(2) . ?
Ni3 O25 2.054(3) . ?
Ni3 N1 2.055(3) . ?
Ni4 O4 2.172(2) . ?
Ni4 O5 2.171(2) . ?
Ni4 O8 1.980(2) . ?
Ni4 O13 1.970(3) . ?
Ni4 O24 2.033(3) . ?
Ni4 O28 2.030(3) . ?
Ni5 O6 2.037(2) . ?
Ni5 O8 2.018(3) . ?
Ni5 O9 2.282(2) . ?
Ni5 O19 2.065(2) . ?
Ni5 O22 2.022(3) . ?
Ni5 N2 2.074(3) . ?
Ni6 O2 2.145(2) . ?
Ni6 O3 1.986(2) . ?
Ni6 O7 2.174(2) . ?
Ni6 O14 1.989(3) . ?
Ni6 O17 2.054(3) . ?
Ni6 O21 2.029(3) . ?
Ni7 O1 2.148(2) . ?
Ni7 O11 2.058(3) . ?
Ni7 O14 2.021(3) . ?
Ni7 O27 2.035(3) . ?
Ni7 O29 2.102(3) . ?
Ni7 N7 2.064(3) . ?
Ni8 O7 2.160(3) . ?
Ni8 O11 2.031(3) . ?
Ni8 O14 2.062(3) . ?
Ni8 O26 2.043(3) . ?
Ni8 O30 2.108(3) . ?
Ni8 N8 2.076(3) . ?
Ni9 O3 2.025(2) . ?
Ni9 O5 2.226(3) . ?
Ni9 O13 2.034(3) . ?
Ni9 O18 2.059(3) . ?
Ni9 O23 2.034(3) . ?
Ni9 N4 2.064(3) . ?
O1 C13 1.290(4) . ?
O2 C13 1.285(4) . ?
O4 C13 1.290(4) . ?
O5 C14 1.289(4) . ?
O7 C14 1.292(4) . ?
O9 C14 1.288(4) . ?
O10 C1AA 1.255(5) . ?
O12 C1 1.260(5) . ?
O15 C17 1.251(5) . ?
O16 C4 1.252(5) . ?
O17 C4 1.251(5) . ?
O18 C1 1.258(5) . ?
O19 C1AA 1.261(5) . ?
O20 C5 1.249(5) . ?
O21 C4AA 1.251(5) . ?
O22 C5 1.260(5) . ?
O23 C0AA 1.249(5) . ?
O24 C0AA 1.256(5) . ?
O25 C16 1.267(5) . ?
O26 C4AA 1.258(5) . ?
O27 C17 1.255(5) . ?
O28 C16 1.248(5) . ?
O29 C88 1.239(7) . ?
O30 C89 1.222(8) . ?
N1 N3 1.355(4) . ?
N1 C3AA 1.335(5) . ?
N2 N9 1.348(5) . ?
N2 C25 1.329(5) . ?
N3 C10 1.342(5) . ?
N4 N10 1.354(5) . ?
N4 C24 1.336(5) . ?
N5 N6 1.362(4) . ?
N5 C7 1.337(5) . ?
N6 C15 1.342(5) . ?
N7 N11 1.335(5) . ?
N7 C76 1.367(6) . ?
N8 N12 1.346(5) . ?
N8 C60 1.357(6) . ?
N9 C36 1.341(5) . ?
N10 C34 1.346(5) . ?
N11 C11 1.343(5) . ?
N12 C22 1.340(5) . ?
N16 C88 1.311(8) . ?
N16 C92 1.442(10) . ?
N16 C99 1.461(14) . ?
N17 C89 1.341(8) . ?
N17 C96 1.458(14) . ?
N17 C97 1.447(14) . ?
C1 C28 1.507(6) . ?
C1AA C12 1.517(5) . ?
C2AA C7 1.401(5) . ?
C2AA C15 1.379(6) . ?
C4 C8 1.505(5) . ?
C5 C20 1.505(5) . ?
C3AA C9 1.397(6) . ?
C3AA C23 1.497(6) . ?
C7 C27 1.487(5) . ?
C8 C30 1.385(6) . ?
C8 C52 1.387(7) . ?
C9 C10 1.367(6) . ?
C10 C44 1.503(6) . ?
C11 C40 1.362(7) . ?
C11 C54 1.493(6) . ?
C12 C45 1.381(7) . ?
C12 C49 1.371(7) . ?
C0AA C26 1.499(5) . ?
C4AA C18 1.504(5) . ?
C15 C41 1.486(6) . ?
C16 C21 1.508(6) . ?
C17 C19 1.505(5) . ?
C18 C32 1.374(7) . ?
C18 C67 1.373(7) . ?
C19 C29 1.382(6) . ?
C19 C55 1.388(6) . ?
C20 C38 1.381(6) . ?
C20 C42 1.382(6) . ?
C21 C31 1.374(6) . ?
C21 C50 1.396(6) . ?
C22 C48 1.494(7) . ?
C22 C59 1.348(7) . ?
C24 C33 1.400(7) . ?
C24 C46 1.484(8) . ?
C25 C39 1.408(7) . ?
C25 C68 1.501(7) . ?
C26 C47 1.367(7) . ?
C26 C61 1.402(7) . ?
C28 C56 1.375(7) . ?
C28 C65 1.375(7) . ?
C29 C35 1.389(6) . ?
C30 C58 1.388(7) . ?
C31 C43 1.392(6) . ?
C32 C51 1.400(6) . ?
C33 C34 1.365(8) . ?
C34 C63 1.491(8) . ?
C35 C37 1.364(7) . ?
C36 C39 1.369(7) . ?
C36 C69 1.500(7) . ?
C37 C74 1.376(8) . ?
C38 C66 1.397(7) . ?
C40 C76 1.432(7) . ?
C42 C62 1.383(7) . ?
C43 C64 1.353(7) . ?
C45 C79 1.396(7) . ?
C47 C72 1.391(7) . ?
C49 C81 1.381(7) . ?
C50 C73 1.388(7) . ?
C51 C57 1.367(9) . ?
C52 C70 1.398(7) . ?
C53 C62 1.373(8) . ?
C53 C66 1.365(8) . ?
C55 C74 1.378(7) . ?
C56 C78 1.386(8) . ?
C57 C85 1.365(9) . ?
C58 C71 1.375(10) . ?
C59 C60 1.405(7) . ?
C60 C87 1.503(8) . ?
C61 C77 1.387(7) . ?
C64 C73 1.389(8) . ?
C65 C80 1.373(8) . ?
C67 C85 1.392(7) . ?
C70 C71 1.355(11) . ?
C72 C75 1.373(9) . ?
C75 C77 1.398(9) . ?
C76 C86 1.514(8) . ?
C78 C84 1.355(11) . ?
C79 C83 1.368(9) . ?
C80 C84 1.363(11) . ?
C81 C83 1.361(10) . ?
O31 C82 1.237(11) . ?
N15 C82 1.339(11) . ?
N15 C90 1.399(9) . ?
N15 C93 1.454(11) . ?
O32 C91 1.422(8) . ?
C91 C94 1.497(8) . ?
O33 C95 1.247(12) . ?
N18 C95 1.295(11) . ?
N18 C98 1.463(15) . ?
N18 C100 1.416(17) . ?
