#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014768.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_7014768
loop_
_publ_author_name
'Malaestean, Iurii L.'
'Speldrich, Manfred'
'Ellern, Arkady'
'Baca, Svetlana G.'
'Kögerler, Paul'
_publ_section_title
;
 Heterometal expansion of oxozirconium carboxylate clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              331
_journal_page_last               333
_journal_paper_doi               10.1039/c0dt01136c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '(C72 H139 N3 Ni3 O38 Zr6), 0.67(C2 H3 N)'
_chemical_formula_sum            'C73.33 H141 N3.67 Ni3 O38 Zr6'
_chemical_formula_weight         2405.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.3626(7)
_cell_length_b                   31.9190(11)
_cell_length_c                   47.5022(17)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.20
_cell_volume                     30874.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            277215
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14816
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.864
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.522(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3365
_refine_ls_number_reflns         63297
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+104.3032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                48346
_reflns_number_total             63297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01136C.TXT
_cod_data_source_block           ym340
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7014768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1517(8) 0.63821(12) 0.7489(4) 0.227(9) Uani 1 1 d D . .
H1A H 0.1507 0.6463 0.7290 0.340 Uiso 1 1 calc R . .
H1B H 0.1932 0.6474 0.7574 0.340 Uiso 1 1 calc R . .
H1C H 0.1149 0.6515 0.7588 0.340 Uiso 1 1 calc R . .
C2 C 0.1461(5) 0.59246(15) 0.7513(2) 0.081(3) Uani 1 1 d D . .
N1 N 0.1401(4) 0.5597(2) 0.75095(19) 0.093(3) Uani 1 1 d . . .
C3 C 0.5906(3) 0.8834(3) 0.01408(17) 0.089(3) Uani 1 1 d D . .
C4 C 0.6416(5) 0.8725(5) 0.0348(2) 0.196(7) Uani 1 1 d DU . .
H4A H 0.6241 0.8518 0.0480 0.294 Uiso 1 1 calc R . .
H4B H 0.6548 0.8977 0.0451 0.294 Uiso 1 1 calc R . .
H4C H 0.6797 0.8607 0.0250 0.294 Uiso 1 1 calc R . .
N2 N 0.5493(5) 0.8909(3) -0.0005(2) 0.125(4) Uani 1 1 d . . .
Zr1A Zr 0.53796(3) 0.141441(16) 0.964423(11) 0.02627(13) Uani 1 1 d . . .
Zr2A Zr 0.64212(3) 0.204369(18) 0.877274(12) 0.03031(14) Uani 1 1 d . A .
Zr3A Zr 0.58784(3) 0.245965(16) 0.942958(12) 0.02919(13) Uani 1 1 d . A .
Zr4A Zr 0.47751(3) 0.184942(16) 0.898307(12) 0.02725(13) Uani 1 1 d . A .
Zr5A Zr 0.59434(3) 0.101603(16) 0.898713(12) 0.02857(13) Uani 1 1 d . . .
Zr6A Zr 0.70195(3) 0.161841(17) 0.941367(12) 0.02822(13) Uani 1 1 d . . .
Ni1A Ni 0.42924(3) 0.10034(2) 0.925999(17) 0.03414(19) Uani 1 1 d . . .
Ni2A Ni 0.61924(4) 0.20429(2) 1.002069(16) 0.03470(19) Uani 1 1 d . . .
Ni3A Ni 0.51333(4) 0.28002(2) 0.889570(16) 0.03413(19) Uani 1 1 d . A .
C1A C 0.5831(3) 0.05725(18) 0.99702(13) 0.0373(15) Uani 1 1 d . . .
C2A C 0.5672(3) 0.03406(19) 1.02376(14) 0.0453(18) Uani 1 1 d . . .
H2A H 0.5774 0.0530 1.0399 0.054 Uiso 1 1 calc R . .
C3A C 0.6090(4) -0.0045(2) 1.0268(2) 0.087(3) Uani 1 1 d . . .
H3A1 H 0.5978 -0.0189 1.0444 0.131 Uiso 1 1 calc R . .
H3A2 H 0.6554 0.0036 1.0271 0.131 Uiso 1 1 calc R . .
H3A3 H 0.6010 -0.0233 1.0108 0.131 Uiso 1 1 calc R . .
C4A C 0.4949(5) 0.0236(4) 1.0251(2) 0.118(4) Uani 1 1 d . . .
H4A1 H 0.4855 0.0087 1.0427 0.177 Uiso 1 1 calc R . .
H4A2 H 0.4832 0.0057 1.0091 0.177 Uiso 1 1 calc R . .
H4A3 H 0.4691 0.0495 1.0244 0.177 Uiso 1 1 calc R . .
C5A C 0.7957(3) 0.19596(19) 0.89231(14) 0.0420(17) Uani 1 1 d . . .
C6A C 0.8645(3) 0.2094(2) 0.88403(14) 0.0437(17) Uani 1 1 d . . .
H6A H 0.8625 0.2228 0.8650 0.052 Uiso 1 1 calc R . .
C7A C 0.8915(4) 0.2406(3) 0.9043(2) 0.113(4) Uani 1 1 d . . .
H7A1 H 0.9357 0.2490 0.8984 0.169 Uiso 1 1 calc R . .
H7A2 H 0.8936 0.2280 0.9231 0.169 Uiso 1 1 calc R . .
H7A3 H 0.8629 0.2653 0.9048 0.169 Uiso 1 1 calc R . .
C8A C 0.9084(4) 0.1700(3) 0.8822(2) 0.106(3) Uani 1 1 d . . .
H8A1 H 0.8900 0.1506 0.8683 0.160 Uiso 1 1 calc R . .
H8A2 H 0.9101 0.1563 0.9006 0.160 Uiso 1 1 calc R . .
H8A3 H 0.9528 0.1782 0.8764 0.160 Uiso 1 1 calc R . .
C9A C 0.6710(2) 0.1221(2) 0.84067(9) 0.0493(19) Uani 1 1 d D . .
C10A C 0.71321(12) 0.11021(19) 0.81962(10) 0.264(5) Uani 1 1 d D . .
H10A H 0.7166 0.1366 0.8084 0.316 Uiso 1 1 calc R . .
C11A C 0.6789(5) 0.0849(3) 0.8016(2) 0.264(5) Uani 1 1 d DU . .
H11G H 0.6321 0.0917 0.8026 0.396 Uiso 1 1 calc R . .
H11H H 0.6855 0.0555 0.8069 0.396 Uiso 1 1 calc R . .
H11I H 0.6947 0.0892 0.7823 0.396 Uiso 1 1 calc R . .
C12A C 0.7780(3) 0.1008(5) 0.8241(3) 0.264(5) Uani 1 1 d D . .
H12D H 0.7942 0.1165 0.8404 0.396 Uiso 1 1 calc R . .
H12E H 0.8036 0.1084 0.8074 0.396 Uiso 1 1 calc R . .
H12F H 0.7826 0.0707 0.8276 0.396 Uiso 1 1 calc R . .
C13A C 0.6463(3) 0.3057(2) 0.87255(16) 0.053(2) Uani 1 1 d . . .
C14A C 0.6910(4) 0.3407(3) 0.8600(3) 0.117(4) Uani 1 1 d . . .
H14A H 0.6848 0.3298 0.8404 0.140 Uiso 1 1 calc R . .
C15A C 0.7545(6) 0.3336(4) 0.8590(2) 0.130(3) Uani 1 1 d . . .
H15A H 0.7629 0.3038 0.8623 0.195 Uiso 1 1 calc R . .
H15B H 0.7766 0.3503 0.8735 0.195 Uiso 1 1 calc R . .
H15C H 0.7713 0.3415 0.8404 0.195 Uiso 1 1 calc R . .
C16A C 0.6570(5) 0.3795(3) 0.8532(3) 0.138(5) Uani 1 1 d . . .
H16D H 0.6095 0.3747 0.8533 0.207 Uiso 1 1 calc R . .
H16E H 0.6706 0.3892 0.8345 0.207 Uiso 1 1 calc R . .
H16F H 0.6681 0.4009 0.8672 0.207 Uiso 1 1 calc R . .
C17A C 0.5421(3) 0.2488(2) 0.83207(12) 0.0405(16) Uani 1 1 d . A .
C18A C 0.53089(13) 0.25218(7) 0.80043(13) 0.062(2) Uani 1 1 d D . .
H18A H 0.4851 0.2453 0.7990 0.075 Uiso 1 1 d R A .
C19A C 0.5386(10) 0.29854(13) 0.7920(3) 0.121(3) Uani 0.50 1 d PDU A 1
H19B H 0.4987 0.3139 0.7971 0.182 Uiso 0.50 1 calc PR A 1
H19C H 0.5458 0.3005 0.7717 0.182 Uiso 0.50 1 calc PR A 1
H19D H 0.5762 0.3106 0.8020 0.182 Uiso 0.50 1 calc PR A 1
C20A C 0.5629(2) 0.21857(16) 0.78164(17) 0.105(6) Uani 0.50 1 d PD A 1
H20B H 0.6108 0.2202 0.7835 0.157 Uiso 0.50 1 calc PR A 1
H20C H 0.5504 0.2234 0.7620 0.157 Uiso 0.50 1 calc PR A 1
H20D H 0.5479 0.1908 0.7875 0.157 Uiso 0.50 1 calc PR A 1
C19' C 0.4669(2) 0.27585(16) 0.79366(17) 0.119(3) Uani 0.50 1 d PRDU A 2
H19E H 0.4316 0.2655 0.8058 0.179 Uiso 0.50 1 d PR A 2
H19F H 0.4547 0.2717 0.7739 0.179 Uiso 0.50 1 d PR A 2
H19G H 0.4739 0.3058 0.7972 0.179 Uiso 0.50 1 d PR A 2
C20' C 0.5904(7) 0.2768(6) 0.7884(3) 0.105(6) Uani 0.50 1 d PD A 2
H20E H 0.5874 0.3062 0.7942 0.157 Uiso 0.50 1 calc PR A 2
H20F H 0.5902 0.2749 0.7678 0.157 Uiso 0.50 1 calc PR A 2
H20G H 0.6312 0.2646 0.7957 0.157 Uiso 0.50 1 calc PR A 2
C21A C 0.7050(4) 0.3136(2) 0.94239(15) 0.060(2) Uani 1 1 d . . .
C22A C 0.7181(6) 0.3587(3) 0.9498(3) 0.118(4) Uani 1 1 d . . .
H22A H 0.6961 0.3745 0.9342 0.142 Uiso 1 1 calc R . .
C23A C 0.6828(5) 0.3741(3) 0.9758(3) 0.131(5) Uani 1 1 d . . .
H23D H 0.6369 0.3650 0.9752 0.197 Uiso 1 1 calc R . .
H23E H 0.6847 0.4048 0.9765 0.197 Uiso 1 1 calc R . .
H23F H 0.7041 0.3626 0.9926 0.197 Uiso 1 1 calc R . .
C24A C 0.7886(6) 0.3712(3) 0.9470(3) 0.135(4) Uani 1 1 d . . .
H24A H 0.7933 0.4010 0.9515 0.202 Uiso 1 1 calc R . .
H24B H 0.8033 0.3662 0.9276 0.202 Uiso 1 1 calc R . .
H24C H 0.8154 0.3545 0.9600 0.202 Uiso 1 1 calc R . .
C25A C 0.4332(4) 0.1630(3) 0.83527(16) 0.061(2) Uani 1 1 d . . .
C26A C 0.3681(5) 0.1649(4) 0.81721(19) 0.109(4) Uani 1 1 d . . .
H26A H 0.3495 0.1932 0.8215 0.131 Uiso 1 1 calc R . .
C27A C 0.3186(4) 0.1340(3) 0.8310(2) 0.097(4) Uani 1 1 d . . .
H27D H 0.3195 0.1376 0.8515 0.146 Uiso 1 1 calc R . .
H27E H 0.3308 0.1052 0.8262 0.146 Uiso 1 1 calc R . .
H27F H 0.2743 0.1399 0.8240 0.146 Uiso 1 1 calc R . .
C28A C 0.3766(5) 0.1652(5) 0.7877(2) 0.139(6) Uani 1 1 d . . .
H28G H 0.4089 0.1866 0.7826 0.209 Uiso 1 1 calc R . .
H28H H 0.3345 0.1715 0.7786 0.209 Uiso 1 1 calc R . .
H28I H 0.3921 0.1376 0.7815 0.209 Uiso 1 1 calc R . .
C29A C 0.7387(3) 0.07175(19) 0.91741(16) 0.0455(18) Uani 1 1 d . . .
C30A C 0.7906(4) 0.0372(2) 0.9147(2) 0.073(3) Uani 1 1 d . . .
H30A H 0.8017 0.0362 0.9352 0.087 Uiso 1 1 calc R . .
C31A C 0.8532(4) 0.0546(3) 0.9058(2) 0.102(4) Uani 1 1 d . . .
H31D H 0.8533 0.0849 0.9089 0.153 Uiso 1 1 calc R . .
H31E H 0.8599 0.0489 0.8857 0.153 Uiso 1 1 calc R . .
H31F H 0.8888 0.0417 0.9167 0.153 Uiso 1 1 calc R . .
C32A C 0.7684(5) -0.0013(3) 0.9133(4) 0.182(8) Uani 1 1 d . . .
H32D H 0.7240 -0.0025 0.9212 0.273 Uiso 1 1 calc R . .
H32E H 0.7974 -0.0199 0.9240 0.273 Uiso 1 1 calc R . .
H32F H 0.7673 -0.0104 0.8936 0.273 Uiso 1 1 calc R . .
C33A C 0.5179(3) 0.02752(17) 0.93353(15) 0.0417(17) Uani 1 1 d . . .
C34A C 0.5271(3) -0.0167(2) 0.9457(2) 0.060(2) Uani 1 1 d . . .
H34A H 0.5224 -0.0130 0.9665 0.072 Uiso 1 1 calc R . .
C35A C 0.5957(3) -0.0312(2) 0.94168(18) 0.058(2) Uani 1 1 d . . .
H35A H 0.6261 -0.0094 0.9481 0.087 Uiso 1 1 calc R . .
H35B H 0.6033 -0.0369 0.9217 0.087 Uiso 1 1 calc R . .
H35C H 0.6028 -0.0569 0.9526 0.087 Uiso 1 1 calc R . .
C36A C 0.4758(4) -0.0433(2) 0.9382(2) 0.090(4) Uani 1 1 d . . .
H36A H 0.4337 -0.0295 0.9420 0.135 Uiso 1 1 calc R . .
H36B H 0.4788 -0.0693 0.9491 0.135 Uiso 1 1 calc R . .
H36C H 0.4789 -0.0498 0.9180 0.135 Uiso 1 1 calc R . .
C37A C 0.4602(3) 0.0651(2) 0.86984(14) 0.0416(17) Uani 1 1 d . . .
C38A C 0.4405(4) 0.0362(2) 0.84634(16) 0.059(2) Uani 1 1 d . . .
H38A H 0.3945 0.0430 0.8406 0.071 Uiso 1 1 calc R . .
C39A C 0.4823(5) 0.0375(3) 0.82123(17) 0.083(3) Uani 1 1 d . . .
H39A H 0.4656 0.0177 0.8072 0.125 Uiso 1 1 calc R . .
H39B H 0.5273 0.0298 0.8264 0.125 Uiso 1 1 calc R . .
H39C H 0.4820 0.0659 0.8133 0.125 Uiso 1 1 calc R . .
C40A C 0.4419(4) -0.0100(2) 0.85808(19) 0.069(3) Uani 1 1 d . . .
H40A H 0.4142 -0.0119 0.8749 0.103 Uiso 1 1 calc R . .
H40B H 0.4871 -0.0177 0.8630 0.103 Uiso 1 1 calc R . .
H40C H 0.4253 -0.0293 0.8437 0.103 Uiso 1 1 calc R . .
C41A C 0.7549(3) 0.2298(2) 0.98695(15) 0.0473(18) Uani 1 1 d . . .
C42A C 0.8213(4) 0.2518(2) 0.99438(17) 0.071(2) Uani 1 1 d . . .
H42A H 0.8377 0.2686 0.9781 0.085 Uiso 1 1 calc R . .
C43A C 0.8715(4) 0.2177(3) 1.0027(3) 0.136(5) Uani 1 1 d . . .
H43D H 0.8754 0.1972 0.9874 0.204 Uiso 1 1 calc R . .
H43E H 0.8565 0.2034 1.0198 0.204 Uiso 1 1 calc R . .
H43F H 0.9143 0.2306 1.0062 0.204 Uiso 1 1 calc R . .
C44A C 0.8150(6) 0.2766(5) 1.0180(3) 0.227(6) Uani 1 1 d . . .
H44A H 0.8572 0.2902 1.0221 0.341 Uiso 1 1 calc R . .
H44B H 0.8019 0.2592 1.0341 0.341 Uiso 1 1 calc R . .
H44C H 0.7816 0.2981 1.0147 0.341 Uiso 1 1 calc R . .
C45A C 0.7079(3) 0.12944(17) 1.00653(13) 0.0353(15) Uani 1 1 d . . .
C46A C 0.7448(3) 0.0991(2) 1.02548(13) 0.0410(17) Uani 1 1 d . . .
H46A H 0.7116 0.0848 1.0377 0.049 Uiso 1 1 calc R . .
C47A C 0.7800(4) 0.0660(2) 1.00926(17) 0.066(2) Uani 1 1 d . . .
H47A H 0.7487 0.0510 0.9972 0.099 Uiso 1 1 calc R . .
H47B H 0.8005 0.0461 1.0224 0.099 Uiso 1 1 calc R . .
H47C H 0.8140 0.0789 0.9975 0.099 Uiso 1 1 calc R . .
C48A C 0.7913(4) 0.1219(2) 1.04454(15) 0.058(2) Uani 1 1 d . . .
H48A H 0.7671 0.1429 1.0554 0.088 Uiso 1 1 calc R . .
H48B H 0.8252 0.1358 1.0332 0.088 Uiso 1 1 calc R . .
H48C H 0.8121 0.1019 1.0574 0.088 Uiso 1 1 calc R . .
C49A C 0.3262(3) 0.1083(2) 0.96698(15) 0.051(2) Uani 1 1 d . . .
H49C H 0.2927 0.0927 0.9778 0.061 Uiso 1 1 calc R . .
H49D H 0.3121 0.1379 0.9657 0.061 Uiso 1 1 calc R . .
C50A C 0.3921(3) 0.1057(2) 0.98197(15) 0.0496(19) Uani 1 1 d . . .
H50A H 0.3890 0.1195 1.0006 0.060 Uiso 1 1 calc R . .
H50B H 0.4042 0.0760 0.9849 0.060 Uiso 1 1 calc R . .
C51A C 0.2954(3) 0.1158(2) 0.91719(18) 0.055(2) Uani 1 1 d . . .
H51C H 0.2493 0.1189 0.9235 0.067 Uiso 1 1 calc R . .
H51D H 0.2951 0.1007 0.8990 0.067 Uiso 1 1 calc R . .
C52A C 0.3251(3) 0.15885(19) 0.91297(14) 0.0374(16) Uani 1 1 d . . .
H52A H 0.3102 0.1705 0.8947 0.045 Uiso 1 1 calc R . .
H52B H 0.3098 0.1778 0.9281 0.045 Uiso 1 1 calc R . .
C53A C 0.3136(3) 0.0459(2) 0.93725(18) 0.057(2) Uani 1 1 d . . .
H53A H 0.3406 0.0306 0.9512 0.068 Uiso 1 1 calc R . .
H53B H 0.3248 0.0349 0.9184 0.068 Uiso 1 1 calc R . .
C54A C 0.2417(3) 0.0364(2) 0.9430(2) 0.072(3) Uani 1 1 d . . .
H54A H 0.2288 0.0489 0.9613 0.087 Uiso 1 1 calc R . .
H54B H 0.2142 0.0491 0.9281 0.087 Uiso 1 1 calc R . .
C55A C 0.2296(4) -0.0106(3) 0.9439(2) 0.091(3) Uani 1 1 d . . .
H55A H 0.2608 -0.0241 0.9570 0.110 Uiso 1 1 calc R . .
H55B H 0.2365 -0.0228 0.9249 0.110 Uiso 1 1 calc R . .
C56A C 0.1567(5) -0.0188(3) 0.9539(3) 0.110(4) Uani 1 1 d . . .
H56D H 0.1478 -0.0489 0.9536 0.164 Uiso 1 1 calc R . .
H56E H 0.1262 -0.0044 0.9412 0.164 Uiso 1 1 calc R . .
H56F H 0.1510 -0.0080 0.9730 0.164 Uiso 1 1 calc R . .
C57A C 0.5421(4) 0.2635(2) 1.03311(15) 0.066(2) Uani 1 1 d . . .
H57E H 0.5437 0.2843 1.0485 0.080 Uiso 1 1 calc R . .
H57F H 0.4960 0.2539 1.0312 0.080 Uiso 1 1 calc R . .
C58A C 0.5626(4) 0.2838(2) 1.00660(14) 0.052(2) Uani 1 1 d . . .
H58E H 0.5291 0.3046 1.0009 0.063 Uiso 1 1 calc R . .
H58F H 0.6045 0.2989 1.0096 0.063 Uiso 1 1 calc R . .
C59A C 0.5408(4) 0.1936(3) 1.05073(16) 0.070(3) Uani 1 1 d . . .
H59E H 0.5116 0.2050 1.0656 0.084 Uiso 1 1 calc R . .
H59F H 0.5684 0.1716 1.0594 0.084 Uiso 1 1 calc R . .
C60A C 0.4996(4) 0.1743(2) 1.02826(15) 0.064(2) Uani 1 1 d . . .
H60C H 0.4875 0.1455 1.0340 0.076 Uiso 1 1 calc R . .
H60D H 0.4586 0.1906 1.0262 0.076 Uiso 1 1 calc R . .
C61A C 0.6376(3) 0.2358(2) 1.06033(13) 0.051(2) Uani 1 1 d . . .
H61A H 0.6666 0.2571 1.0516 0.061 Uiso 1 1 calc R . .
H61B H 0.6636 0.2097 1.0619 0.061 Uiso 1 1 calc R . .
C62A C 0.6226(4) 0.2504(3) 1.08995(16) 0.071(3) Uani 1 1 d . . .
H62E H 0.5915 0.2742 1.0890 0.085 Uiso 1 1 calc R . .
H62F H 0.6007 0.2273 1.1003 0.085 Uiso 1 1 calc R . .
C63A C 0.6828(5) 0.2638(4) 1.10609(17) 0.105(3) Uani 1 1 d . . .
H63C H 0.7129 0.2396 1.1077 0.126 Uiso 1 1 calc R . .
H63D H 0.7057 0.2859 1.0952 0.126 Uiso 1 1 calc R . .
C64A C 0.6691(6) 0.2798(4) 1.13436(18) 0.131(5) Uani 1 1 d . . .
H64G H 0.7105 0.2873 1.1436 0.196 Uiso 1 1 calc R . .
H64H H 0.6467 0.2582 1.1454 0.196 Uiso 1 1 calc R . .
H64I H 0.6410 0.3046 1.1330 0.196 Uiso 1 1 calc R . .
C65A C 0.4545(8) 0.3473(3) 0.9175(2) 0.251(6) Uani 1 1 d . . .
H65E H 0.4738 0.3752 0.9139 0.301 Uiso 1 1 calc R . .
H65F H 0.4105 0.3522 0.9258 0.301 Uiso 1 1 calc R . .
C66A C 0.4918(3) 0.32895(19) 0.93782(15) 0.0471(18) Uani 1 1 d . A .
H66A H 0.4643 0.3257 0.9549 0.057 Uiso 1 1 calc R . .
H66B H 0.5278 0.3485 0.9427 0.057 Uiso 1 1 calc R . .
C67A C 0.3824(4) 0.3073(3) 0.8868(4) 0.168(6) Uani 1 1 d . . .
H67E H 0.3514 0.3196 0.9005 0.201 Uiso 1 1 calc R . .
H67F H 0.3661 0.3151 0.8678 0.201 Uiso 1 1 calc R . .
C68A C 0.3768(3) 0.26379(19) 0.88902(16) 0.0489(19) Uani 1 1 d . A .
H68A H 0.3413 0.2573 0.9026 0.059 Uiso 1 1 calc R . .
H68B H 0.3633 0.2525 0.8705 0.059 Uiso 1 1 calc R . .
C69A C 0.4554(4) 0.3602(2) 0.8692(2) 0.082(3) Uani 1 1 d . . .
H69E H 0.5009 0.3703 0.8720 0.099 Uiso 1 1 calc R . .
H69F H 0.4547 0.3457 0.8508 0.099 Uiso 1 1 calc R . .
C70A C 0.4148(5) 0.3970(2) 0.86619(18) 0.080(3) Uani 1 1 d . . .
H70E H 0.4196 0.4146 0.8833 0.096 Uiso 1 1 calc R . .
H70F H 0.3683 0.3882 0.8650 0.096 Uiso 1 1 calc R . .
C71A C 0.4316(6) 0.4237(3) 0.8402(2) 0.130(4) Uani 1 1 d . . .
H71E H 0.4193 0.4083 0.8229 0.156 Uiso 1 1 calc R . .
H71F H 0.4795 0.4290 0.8396 0.156 Uiso 1 1 calc R . .
C72A C 0.3942(5) 0.4661(3) 0.8413(3) 0.130(4) Uani 1 1 d . . .
H72D H 0.4048 0.4827 0.8245 0.195 Uiso 1 1 calc R . .
H72E H 0.4075 0.4816 0.8582 0.195 Uiso 1 1 calc R . .
H72F H 0.3469 0.4608 0.8419 0.195 Uiso 1 1 calc R . .
N1A N 0.3320(2) 0.09036(16) 0.93827(13) 0.0476(16) Uani 1 1 d . . .
N2A N 0.5839(3) 0.22765(18) 1.04045(11) 0.0494(16) Uani 1 1 d . . .
N3A N 0.4441(3) 0.32792(15) 0.89057(11) 0.0472(15) Uani 1 1 d . . .
O1A O 0.51706(17) 0.13206(11) 0.92036(7) 0.0255(9) Uani 1 1 d . . .
O2A O 0.61665(18) 0.18596(11) 0.96023(7) 0.0276(9) Uani 1 1 d . . .
O3A O 0.62212(17) 0.11038(11) 0.94590(8) 0.0274(9) Uani 1 1 d . . .
H3K H 0.6352 0.0869 0.9548 0.033 Uiso 1 1 d R . .
O4A O 0.49622(17) 0.20250(11) 0.94529(8) 0.0282(9) Uani 1 1 d . . .
H4K H 0.4595 0.2139 0.9549 0.034 Uiso 1 1 d R . .
O5A O 0.65442(18) 0.15325(11) 0.90354(8) 0.0315(10) Uani 1 1 d . . .
O6A O 0.55385(17) 0.15793(11) 0.87269(7) 0.0285(9) Uani 1 1 d . . .
H6M H 0.5422 0.1519 0.8549 0.034 Uiso 1 1 d R . .
O7A O 0.56167(17) 0.22480(11) 0.90108(8) 0.0297(9) Uani 1 1 d . . .
O8A O 0.67645(18) 0.22567(12) 0.92150(8) 0.0316(10) Uani 1 1 d . . .
H8K H 0.7094 0.2445 0.9215 0.038 Uiso 1 1 d R . .
O9A O 0.5456(2) 0.08949(12) 0.99162(9) 0.0443(12) Uani 1 1 d . . .
O10A O 0.6316(2) 0.04841(13) 0.98282(9) 0.0442(12) Uani 1 1 d . . .
O11A O 0.74973(19) 0.20618(13) 0.87537(8) 0.0362(11) Uani 1 1 d . . .
O12A O 0.7884(2) 0.17852(13) 0.91574(9) 0.0406(12) Uani 1 1 d . . .
O13A O 0.6720(2) 0.16081(14) 0.84393(9) 0.0444(12) Uani 1 1 d . . .
O14A O 0.6425(2) 0.09652(13) 0.85741(9) 0.0434(12) Uani 1 1 d . . .
O15A O 0.6684(2) 0.26984(13) 0.87113(9) 0.0441(12) Uani 1 1 d . . .
O16A O 0.5926(2) 0.31687(14) 0.88217(11) 0.0570(15) Uani 1 1 d . . .
O17A O 0.5889(2) 0.22486(14) 0.83994(8) 0.0436(12) Uani 1 1 d . . .
O18A O 0.5055(2) 0.27038(15) 0.84781(9) 0.0507(13) Uani 1 1 d . . .
O19A O 0.6475(2) 0.29928(13) 0.94888(10) 0.0517(13) Uani 1 1 d . . .
O20A O 0.7487(3) 0.29319(15) 0.93056(12) 0.0638(16) Uani 1 1 d . . .
O21A O 0.4266(2) 0.17792(14) 0.86016(9) 0.0487(13) Uani 1 1 d . . .
O22A O 0.4833(2) 0.14928(17) 0.82507(10) 0.0582(15) Uani 1 1 d . . .
O23A O 0.6848(2) 0.06486(13) 0.90444(9) 0.0410(12) Uani 1 1 d . . .
O24A O 0.75337(19) 0.10369(13) 0.93095(9) 0.0377(11) Uani 1 1 d . . .
O25A O 0.56176(19) 0.04386(12) 0.91917(9) 0.0381(11) Uani 1 1 d . . .
O26A O 0.4645(2) 0.04508(12) 0.93997(11) 0.0462(12) Uani 1 1 d . . .
O27A O 0.5208(2) 0.07468(14) 0.87169(10) 0.0463(13) Uani 1 1 d . . .
O28A O 0.4175(2) 0.07598(14) 0.88689(10) 0.0518(13) Uani 1 1 d . . .
O29A O 0.7583(2) 0.20663(14) 0.96577(10) 0.0462(12) Uani 1 1 d . . .
O30A O 0.7051(2) 0.23661(15) 1.00198(10) 0.0536(14) Uani 1 1 d . . .
O31A O 0.7230(2) 0.13152(14) 0.98146(8) 0.0425(12) Uani 1 1 d . . .
O32A O 0.6662(2) 0.15319(14) 1.01861(9) 0.0467(12) Uani 1 1 d . . .
O33A O 0.43968(18) 0.12557(12) 0.96562(9) 0.0342(10) Uani 1 1 d . . .
O34A O 0.39363(18) 0.15695(12) 0.91330(9) 0.0364(11) Uani 1 1 d . . .
O35A O 0.5706(2) 0.25438(11) 0.98517(8) 0.0389(11) Uani 1 1 d . . .
O36A O 0.53226(19) 0.17275(12) 1.00207(8) 0.0343(10) Uani 1 1 d . . .
O37A O 0.5196(2) 0.29020(12) 0.93176(9) 0.0432(12) Uani 1 1 d . . .
O38A O 0.43256(18) 0.24325(12) 0.89746(9) 0.0383(11) Uani 1 1 d . . .
Zr1B Zr 0.49994(3) 0.637492(17) 0.966264(12) 0.02946(13) Uani 1 1 d . C .
Zr2B Zr 0.38887(3) 0.703476(17) 0.881957(12) 0.03124(14) Uani 1 1 d . C .
Zr3B Zr 0.44684(3) 0.742600(17) 0.947760(12) 0.03259(14) Uani 1 1 d . C .
Zr4B Zr 0.55524(3) 0.684582(16) 0.900582(12) 0.02719(13) Uani 1 1 d . C .
Zr5B Zr 0.43984(2) 0.600352(16) 0.900723(12) 0.02865(13) Uani 1 1 d . C .
Zr6B Zr 0.33409(3) 0.658171(18) 0.945860(13) 0.03224(14) Uani 1 1 d . C .
Ni1B Ni 0.42128(4) 0.69848(3) 1.006374(17) 0.0408(2) Uani 1 1 d . C .
Ni2B Ni 0.60728(3) 0.59890(2) 0.925384(17) 0.03331(19) Uani 1 1 d . C .
Ni3B Ni 0.51695(4) 0.77939(2) 0.893556(16) 0.03302(19) Uani 1 1 d . C .
C1B C 0.4577(3) 0.5519(2) 0.99730(15) 0.0462(18) Uani 1 1 d . . .
C2B C 0.4791(4) 0.5245(2) 1.02174(17) 0.066(2) Uani 1 1 d . . .
H2B H 0.5245 0.5139 1.0181 0.080 Uiso 1 1 calc R . .
C3B C 0.4788(5) 0.5499(3) 1.04942(19) 0.091(3) Uani 1 1 d . . .
H3B1 H 0.5089 0.5737 1.0477 0.137 Uiso 1 1 calc R . .
H3B2 H 0.4931 0.5319 1.0650 0.137 Uiso 1 1 calc R . .
H3B3 H 0.4343 0.5601 1.0532 0.137 Uiso 1 1 calc R . .
C4B C 0.4345(6) 0.4884(3) 1.0268(3) 0.137(4) Uani 1 1 d . . .
H4B1 H 0.4508 0.4720 1.0427 0.205 Uiso 1 1 calc R . .
H4B2 H 0.4331 0.4707 1.0099 0.205 Uiso 1 1 calc R . .
H4B3 H 0.3903 0.4987 1.0310 0.205 Uiso 1 1 calc R . .
C5B C 0.2373(3) 0.6946(2) 0.89816(16) 0.0452(19) Uani 1 1 d . . .
C6B C 0.1682(3) 0.7077(2) 0.89092(17) 0.054(2) Uani 1 1 d . . .
H6B H 0.1705 0.7144 0.8704 0.065 Uiso 1 1 calc R . .
C7B C 0.1202(4) 0.6760(4) 0.8925(4) 0.213(9) Uani 1 1 d . . .
H7B1 H 0.1355 0.6512 0.8823 0.320 Uiso 1 1 calc R . .
H7B2 H 0.0792 0.6861 0.8840 0.320 Uiso 1 1 calc R . .
H7B3 H 0.1124 0.6687 0.9123 0.320 Uiso 1 1 calc R . .
C8B C 0.1512(5) 0.7483(3) 0.9040(3) 0.139(6) Uani 1 1 d . . .
H8B1 H 0.1863 0.7686 0.9004 0.209 Uiso 1 1 calc R . .
H8B2 H 0.1461 0.7445 0.9244 0.209 Uiso 1 1 calc R . .
H8B3 H 0.1099 0.7587 0.8960 0.209 Uiso 1 1 calc R . .
C9B C 0.3644(3) 0.6228(2) 0.84348(12) 0.0378(16) Uani 1 1 d . C .
C10B C 0.3314(4) 0.6061(2) 0.81620(15) 0.071(2) Uani 1 1 d D . .
H10B H 0.3650 0.5848 0.8108 0.085 Uiso 1 1 calc R B 1
C11B C 0.2788(7) 0.5784(4) 0.8231(3) 0.215(7) Uani 1 1 d D C .
H11K H 0.2585 0.5680 0.8058 0.323 Uiso 1 1 calc R . .
H11L H 0.2460 0.5935 0.8343 0.323 Uiso 1 1 calc R . .
H11M H 0.2959 0.5548 0.8340 0.323 Uiso 1 1 calc R . .
C12B C 0.3428(19) 0.6356(6) 0.7944(3) 0.216(19) Uani 0.50 1 d PD C 1
H12G H 0.3832 0.6512 0.7984 0.324 Uiso 0.50 1 calc PR C 1
H12H H 0.3057 0.6552 0.7934 0.324 Uiso 0.50 1 calc PR C 1
H12I H 0.3473 0.6209 0.7764 0.324 Uiso 0.50 1 calc PR C 1
C12' C 0.3735(9) 0.5814(5) 0.7987(3) 0.071(2) Uani 0.50 1 d PD C 2
H12J H 0.3563 0.5811 0.7794 0.106 Uiso 0.50 1 calc PR C 2
H12K H 0.3754 0.5527 0.8060 0.106 Uiso 0.50 1 calc PR C 2
H12L H 0.4177 0.5935 0.7987 0.106 Uiso 0.50 1 calc PR C 2
C13B C 0.4852(3) 0.74920(19) 0.83646(13) 0.0410(17) Uani 1 1 d . C .
C14B C 0.4916(4) 0.7548(2) 0.80461(15) 0.057(2) Uani 1 1 d . . .
H14B H 0.4869 0.7280 0.7938 0.069 Uiso 1 1 calc R . .
C15B C 0.4426(6) 0.7883(4) 0.7960(2) 0.130(3) Uani 1 1 d . . .
H15G H 0.3979 0.7783 0.7997 0.195 Uiso 1 1 calc R . .
H15H H 0.4474 0.7942 0.7758 0.195 Uiso 1 1 calc R . .
H15I H 0.4507 0.8139 0.8068 0.195 Uiso 1 1 calc R . .
C16B C 0.5498(7) 0.7785(5) 0.7972(2) 0.196(7) Uani 1 1 d . . .
H16G H 0.5523 0.7812 0.7766 0.294 Uiso 1 1 calc R . .
H16H H 0.5889 0.7639 0.8041 0.294 Uiso 1 1 calc R . .
H16I H 0.5474 0.8064 0.8057 0.294 Uiso 1 1 calc R . .
C17B C 0.3804(3) 0.80662(18) 0.87962(13) 0.0405(17) Uani 1 1 d . C .
C18B C 0.3311(4) 0.8403(2) 0.87241(18) 0.062(2) Uani 1 1 d . . .
H18B H 0.2993 0.8398 0.8885 0.074 Uiso 1 1 calc R . .
C19B C 0.2925(5) 0.8316(3) 0.8488(2) 0.100(3) Uani 1 1 d . . .
H19K H 0.2750 0.8031 0.8502 0.150 Uiso 1 1 calc R . .
H19L H 0.3193 0.8341 0.8318 0.150 Uiso 1 1 calc R . .
H19M H 0.2560 0.8516 0.8479 0.150 Uiso 1 1 calc R . .
C20B C 0.3608(5) 0.8833(3) 0.8736(3) 0.118(5) Uani 1 1 d . . .
H20K H 0.3846 0.8866 0.8914 0.177 Uiso 1 1 calc R . .
H20L H 0.3259 0.9043 0.8724 0.177 Uiso 1 1 calc R . .
H20M H 0.3912 0.8869 0.8578 0.177 Uiso 1 1 calc R . .
C21B C 0.3277(4) 0.8092(2) 0.95047(19) 0.066(3) Uani 1 1 d . . .
C22B C 0.3149(6) 0.8543(3) 0.9611(3) 0.165(5) Uani 1 1 d . . .
H22B H 0.2956 0.8428 0.9789 0.198 Uiso 1 1 calc R . .
C23B C 0.2493(4) 0.8685(2) 0.9521(2) 0.089(3) Uani 1 1 d . . .
H23G H 0.2267 0.8456 0.9424 0.134 Uiso 1 1 calc R . .
H23H H 0.2539 0.8924 0.9393 0.134 Uiso 1 1 calc R . .
H23I H 0.2237 0.8769 0.9686 0.134 Uiso 1 1 calc R . .
C24B C 0.3586(6) 0.8738(3) 0.9756(3) 0.165(6) Uani 1 1 d . . .
H24D H 0.3959 0.8551 0.9791 0.248 Uiso 1 1 calc R . .
H24E H 0.3396 0.8828 0.9935 0.248 Uiso 1 1 calc R . .
H24F H 0.3737 0.8984 0.9650 0.248 Uiso 1 1 calc R . .
C25B C 0.5960(3) 0.6685(2) 0.83550(15) 0.0464(18) Uani 1 1 d . . .
C26B C 0.6571(4) 0.6726(3) 0.81803(13) 0.055(2) Uani 1 1 d . . .
H26B H 0.6744 0.7015 0.8213 0.066 Uiso 1 1 calc R . .
C27B C 0.7081(4) 0.6439(3) 0.8267(2) 0.094(4) Uani 1 1 d . . .
H27A H 0.7470 0.6480 0.8149 0.141 Uiso 1 1 calc R . .
H27B H 0.6924 0.6151 0.8247 0.141 Uiso 1 1 calc R . .
H27C H 0.7194 0.6493 0.8465 0.141 Uiso 1 1 calc R . .
C28B C 0.6404(5) 0.6695(4) 0.78630(17) 0.103(4) Uani 1 1 d . . .
H28A H 0.6055 0.6895 0.7817 0.154 Uiso 1 1 calc R . .
H28B H 0.6255 0.6410 0.7819 0.154 Uiso 1 1 calc R . .
H28C H 0.6796 0.6759 0.7752 0.154 Uiso 1 1 calc R . .
C29B C 0.5719(3) 0.56627(19) 0.86871(15) 0.0436(18) Uani 1 1 d . C .
C30B C 0.5896(4) 0.5403(2) 0.84323(16) 0.060(2) Uani 1 1 d . . .
H30B H 0.6343 0.5486 0.8365 0.072 Uiso 1 1 calc R . .
C31B C 0.5413(4) 0.5451(3) 0.81934(17) 0.067(2) Uani 1 1 d . . .
H31A H 0.5399 0.5745 0.8134 0.101 Uiso 1 1 calc R . .
H31B H 0.4975 0.5364 0.8257 0.101 Uiso 1 1 calc R . .
H31C H 0.5551 0.5276 0.8035 0.101 Uiso 1 1 calc R . .
C32B C 0.5915(5) 0.4950(3) 0.8528(3) 0.106(4) Uani 1 1 d . . .
H32A H 0.6035 0.4770 0.8369 0.159 Uiso 1 1 calc R . .
H32B H 0.5482 0.4868 0.8599 0.159 Uiso 1 1 calc R . .
H32C H 0.6241 0.4919 0.8679 0.159 Uiso 1 1 calc R . .
C33B C 0.5210(3) 0.52536(19) 0.93241(15) 0.0419(17) Uani 1 1 d . C .
C34B C 0.5123(4) 0.4801(2) 0.9427(2) 0.075(3) Uani 1 1 d . . .
H34B H 0.5191 0.4823 0.9635 0.090 Uiso 1 1 calc R . .
C35B C 0.4453(4) 0.4642(2) 0.94020(19) 0.068(2) Uani 1 1 d . . .
H35G H 0.4431 0.4358 0.9479 0.103 Uiso 1 1 calc R . .
H35H H 0.4325 0.4638 0.9203 0.103 Uiso 1 1 calc R . .
H35I H 0.4154 0.4825 0.9507 0.103 Uiso 1 1 calc R . .
C36B C 0.5672(5) 0.4531(3) 0.9333(3) 0.149(7) Uani 1 1 d . . .
H36D H 0.6089 0.4678 0.9362 0.223 Uiso 1 1 calc R . .
H36E H 0.5619 0.4464 0.9133 0.223 Uiso 1 1 calc R . .
H36F H 0.5672 0.4270 0.9443 0.223 Uiso 1 1 calc R . .
C37B C 0.2978(3) 0.56861(19) 0.91989(14) 0.0382(16) Uani 1 1 d . C .
C38B C 0.2441(3) 0.5352(2) 0.91736(19) 0.058(2) Uani 1 1 d . . .
H38B H 0.2274 0.5359 0.9371 0.069 Uiso 1 1 calc R . .
C39B C 0.1884(5) 0.5516(4) 0.9036(3) 0.141(5) Uani 1 1 d . . .
H39D H 0.1831 0.5812 0.9086 0.211 Uiso 1 1 calc R . .
H39E H 0.1493 0.5359 0.9093 0.211 Uiso 1 1 calc R . .
H39F H 0.1942 0.5491 0.8831 0.211 Uiso 1 1 calc R . .
C40B C 0.2662(5) 0.4950(3) 0.9167(4) 0.181(8) Uani 1 1 d . . .
H40G H 0.3049 0.4924 0.9289 0.271 Uiso 1 1 calc R . .
H40H H 0.2781 0.4875 0.8974 0.271 Uiso 1 1 calc R . .
H40I H 0.2316 0.4762 0.9235 0.271 Uiso 1 1 calc R . .
C41B C 0.2836(3) 0.7251(2) 0.99328(16) 0.053(2) Uani 1 1 d . C .
C42B C 0.2220(4) 0.74746(14) 1.00274(19) 0.108(4) Uani 1 1 d D . .
H42B H 0.1976 0.7208 1.0064 0.130 Uiso 1 1 calc R D 1
C43B C 0.2243(6) 0.7592(5) 1.0331(3) 0.210(6) Uani 1 1 d . E .
H43G H 0.1830 0.7728 1.0384 0.314 Uiso 1 1 calc R . .
H43H H 0.2609 0.7786 1.0363 0.314 Uiso 1 1 calc R . .
H43I H 0.2306 0.7340 1.0446 0.314 Uiso 1 1 calc R . .
C44B C 0.1745(4) 0.7635(6) 0.9867(3) 0.151(2) Uani 0.50 1 d PDU E 1
H44D H 0.1410 0.7763 0.9988 0.226 Uiso 0.50 1 calc PR E 1
H44E H 0.1545 0.7411 0.9755 0.226 Uiso 0.50 1 calc PR E 1
H44F H 0.1930 0.7848 0.9742 0.226 Uiso 0.50 1 calc PR E 1
C44' C 0.1657(5) 0.7275(6) 0.9978(5) 0.147(3) Uani 0.50 1 d PDU E 2
H44I H 0.1295 0.7477 0.9973 0.221 Uiso 0.50 1 calc PR E 2
H44J H 0.1577 0.7070 1.0128 0.221 Uiso 0.50 1 calc PR E 2
H44K H 0.1683 0.7129 0.9797 0.221 Uiso 0.50 1 calc PR E 2
C45B C 0.3323(3) 0.6246(2) 1.01158(14) 0.0438(18) Uani 1 1 d . C .
C46B C 0.2949(3) 0.5939(2) 1.02990(14) 0.0409(17) Uani 1 1 d . . .
H46B H 0.3273 0.5808 1.0431 0.049 Uiso 1 1 calc R . .
C47B C 0.2618(4) 0.5587(2) 1.01406(17) 0.057(2) Uani 1 1 d . . .
H47D H 0.2391 0.5403 1.0274 0.086 Uiso 1 1 calc R . .
H47E H 0.2950 0.5425 1.0038 0.086 Uiso 1 1 calc R . .
H47F H 0.2300 0.5704 1.0007 0.086 Uiso 1 1 calc R . .
C48B C 0.2462(3) 0.6190(3) 1.04780(14) 0.055(2) Uani 1 1 d . . .
H48D H 0.2695 0.6415 1.0577 0.082 Uiso 1 1 calc R . .
H48E H 0.2254 0.6004 1.0616 0.082 Uiso 1 1 calc R . .
H48F H 0.2124 0.6312 1.0356 0.082 Uiso 1 1 calc R . .
C49B C 0.5002(4) 0.6852(3) 1.05344(14) 0.060(2) Uani 1 1 d . . .
H49A H 0.4717 0.6620 1.0599 0.072 Uiso 1 1 calc R . .
H49B H 0.5281 0.6939 1.0695 0.072 Uiso 1 1 calc R . .
C50B C 0.5439(4) 0.6693(2) 1.02990(12) 0.0504(19) Uani 1 1 d . C .
H50C H 0.5815 0.6886 1.0274 0.060 Uiso 1 1 calc R . .
H50D H 0.5613 0.6413 1.0348 0.060 Uiso 1 1 calc R . .
C51B C 0.4971(4) 0.7585(2) 1.03795(15) 0.058(2) Uani 1 1 d . . .
H51E H 0.5437 0.7508 1.0349 0.070 Uiso 1 1 calc R . .
H51F H 0.4951 0.7783 1.0540 0.070 Uiso 1 1 calc R . .
C52B C 0.4709(4) 0.7795(2) 1.01200(14) 0.053(2) Uani 1 1 d . C .
H52C H 0.4263 0.7905 1.0157 0.064 Uiso 1 1 calc R . .
H52D H 0.4996 0.8032 1.0067 0.064 Uiso 1 1 calc R . .
C53B C 0.4064(4) 0.7308(3) 1.06487(14) 0.077(3) Uani 1 1 d . . .
H53E H 0.3741 0.7076 1.0647 0.093 Uiso 1 1 calc R . .
H53F H 0.3837 0.7563 1.0581 0.093 Uiso 1 1 calc R . .
C54B C 0.4277(4) 0.7381(4) 1.09518(17) 0.115(4) Uani 1 1 d . . .
H54E H 0.4535 0.7134 1.1012 0.139 Uiso 1 1 calc R . .
H54F H 0.4579 0.7624 1.0953 0.139 Uiso 1 1 calc R . .
C55B C 0.3792(6) 0.7454(4) 1.1160(3) 0.134(5) Uani 1 1 d . . .
H55E H 0.3394 0.7284 1.1125 0.161 Uiso 1 1 calc R . .
H55F H 0.3962 0.7390 1.1351 0.161 Uiso 1 1 calc R . .
C56B C 0.3675(5) 0.7843(3) 1.1132(2) 0.0838(18) Uani 1 1 d . . .
H56G H 0.3331 0.7926 1.1265 0.126 Uiso 1 1 calc R . .
H56H H 0.3529 0.7898 1.0939 0.126 Uiso 1 1 calc R . .
H56I H 0.4076 0.8003 1.1171 0.126 Uiso 1 1 calc R . .
C57B C 0.7111(4) 0.6054(3) 0.9647(2) 0.0838(18) Uani 1 1 d . . .
H57A H 0.7248 0.6351 0.9642 0.101 Uiso 1 1 calc R . .
H57B H 0.7461 0.5894 0.9744 0.101 Uiso 1 1 calc R . .
C58B C 0.6486(3) 0.6018(2) 0.98148(14) 0.0437(17) Uani 1 1 d . C .
H58A H 0.6374 0.5721 0.9847 0.052 Uiso 1 1 calc R . .
H58B H 0.6536 0.6159 0.9999 0.052 Uiso 1 1 calc R . .
C59B C 0.7399(3) 0.6155(2) 0.91433(15) 0.0441(18) Uani 1 1 d . . .
H59A H 0.7376 0.6009 0.8960 0.053 Uiso 1 1 calc R . .
H59B H 0.7867 0.6186 0.9195 0.053 Uiso 1 1 calc R . .
C60B C 0.7089(3) 0.65801(19) 0.91182(15) 0.0414(17) Uani 1 1 d . C .
H60A H 0.7256 0.6763 0.9271 0.050 Uiso 1 1 calc R . .
H60B H 0.7217 0.6707 0.8936 0.050 Uiso 1 1 calc R . .
C61B C 0.7260(3) 0.5456(2) 0.93441(17) 0.051(2) Uani 1 1 d . . .
H61C H 0.7104 0.5342 0.9162 0.061 Uiso 1 1 calc R . .
H61D H 0.7035 0.5299 0.9496 0.061 Uiso 1 1 calc R . .
C62B C 0.8005(4) 0.5369(2) 0.93676(18) 0.062(2) Uani 1 1 d . . .
H62C H 0.8211 0.5401 0.9180 0.075 Uiso 1 1 calc R . .
H62D H 0.8207 0.5577 0.9496 0.075 Uiso 1 1 calc R . .
C63B C 0.8138(4) 0.4932(2) 0.94776(16) 0.063(2) Uani 1 1 d . . .
H63A H 0.7854 0.4732 0.9374 0.076 Uiso 1 1 calc R . .
H63B H 0.8600 0.4858 0.9436 0.076 Uiso 1 1 calc R . .
C64B C 0.8026(5) 0.4882(3) 0.9772(2) 0.098(4) Uani 1 1 d . . .
H64D H 0.8118 0.4591 0.9826 0.147 Uiso 1 1 calc R . .
H64E H 0.7567 0.4949 0.9816 0.147 Uiso 1 1 calc R . .
H64F H 0.8315 0.5071 0.9877 0.147 Uiso 1 1 calc R . .
C65B C 0.5603(5) 0.8520(2) 0.92101(15) 0.069(2) Uani 1 1 d . . .
H65A H 0.5957 0.8712 0.9270 0.083 Uiso 1 1 calc R . .
H65B H 0.5216 0.8693 0.9161 0.083 Uiso 1 1 calc R . .
C66B C 0.5432(4) 0.8256(2) 0.94442(16) 0.054(2) Uani 1 1 d . C .
H66E H 0.5836 0.8179 0.9548 0.065 Uiso 1 1 calc R . .
H66F H 0.5144 0.8414 0.9575 0.065 Uiso 1 1 calc R . .
C67B C 0.6486(4) 0.8100(2) 0.8981(2) 0.079(3) Uani 1 1 d . . .
H67A H 0.6616 0.8122 0.9181 0.095 Uiso 1 1 calc R . .
H67B H 0.6806 0.8261 0.8868 0.095 Uiso 1 1 calc R . .
C68B C 0.6516(3) 0.76520(19) 0.88944(15) 0.0444(18) Uani 1 1 d . C .
H68C H 0.6505 0.7633 0.8686 0.053 Uiso 1 1 calc R . .
H68D H 0.6933 0.7527 0.8961 0.053 Uiso 1 1 calc R . .
C69B C 0.5760(3) 0.8567(2) 0.87037(14) 0.0445(18) Uani 1 1 d . . .
H69A H 0.5287 0.8628 0.8680 0.053 Uiso 1 1 calc R . .
H69B H 0.5906 0.8413 0.8534 0.053 Uiso 1 1 calc R . .
C70B C 0.6126(4) 0.8985(2) 0.87116(17) 0.058(2) Uani 1 1 d . . .
H70A H 0.5963 0.9148 0.8874 0.069 Uiso 1 1 calc R . .
H70B H 0.6598 0.8927 0.8745 0.069 Uiso 1 1 calc R . .
C71B C 0.6070(5) 0.9245(2) 0.84609(18) 0.069(3) Uani 1 1 d . . .
H71A H 0.5600 0.9274 0.8412 0.083 Uiso 1 1 calc R . .
H71B H 0.6292 0.9101 0.8302 0.083 Uiso 1 1 calc R . .
C72B C 0.6369(4) 0.9682(2) 0.8496(2) 0.077(3) Uani 1 1 d . . .
H72A H 0.6322 0.9838 0.8319 0.116 Uiso 1 1 calc R . .
H72B H 0.6835 0.9656 0.8543 0.116 Uiso 1 1 calc R . .
H72C H 0.6139 0.9831 0.8647 0.116 Uiso 1 1 calc R . .
N1B N 0.4590(3) 0.72055(18) 1.04483(11) 0.0499(16) Uani 1 1 d . . .
N2B N 0.7053(2) 0.59012(15) 0.93618(12) 0.0418(14) Uani 1 1 d . . .
N3B N 0.5831(3) 0.82872(15) 0.89453(11) 0.0422(14) Uani 1 1 d . . .
O1B O 0.42029(18) 0.68263(12) 0.96406(8) 0.0304(10) Uani 1 1 d . . .
O2B O 0.51726(17) 0.63003(11) 0.92220(8) 0.0260(9) Uani 1 1 d . . .
O3B O 0.41484(18) 0.60712(11) 0.94814(8) 0.0290(9) Uani 1 1 d . . .
H3L H 0.4026 0.5832 0.9567 0.035 Uiso 1 1 d R . .
O4B O 0.53887(18) 0.69988(11) 0.94800(8) 0.0294(9) Uani 1 1 d . . .
H4L H 0.5760 0.7112 0.9574 0.035 Uiso 1 1 d R . .
O5B O 0.37905(17) 0.65167(11) 0.90722(8) 0.0282(9) Uani 1 1 d . . .
O6B O 0.47752(18) 0.65805(12) 0.87543(8) 0.0319(10) Uani 1 1 d . . .
H6K H 0.4881 0.6529 0.8574 0.038 Uiso 1 1 d R . .
O7B O 0.47062(18) 0.72402(11) 0.90543(8) 0.0287(10) Uani 1 1 d . . .
O8B O 0.35697(19) 0.72300(12) 0.92703(9) 0.0353(11) Uani 1 1 d . . .
H8L H 0.3238 0.7416 0.9278 0.042 Uiso 1 1 d R . .
O9B O 0.4954(2) 0.58352(14) 0.99190(9) 0.0464(12) Uani 1 1 d . . .
O10B O 0.4085(2) 0.54339(14) 0.98434(10) 0.0479(13) Uani 1 1 d . . .
O11B O 0.28106(19) 0.70330(13) 0.88140(9) 0.0408(12) Uani 1 1 d . . .
O12B O 0.2453(2) 0.67586(14) 0.92131(10) 0.0465(13) Uani 1 1 d . . .
O13B O 0.3581(2) 0.66149(13) 0.84794(9) 0.0396(11) Uani 1 1 d . . .
O14B O 0.3900(2) 0.59649(13) 0.85980(9) 0.0394(11) Uani 1 1 d . . .
O15B O 0.4381(2) 0.72681(14) 0.84448(9) 0.0446(12) Uani 1 1 d . . .
O16B O 0.5235(2) 0.76881(14) 0.85231(9) 0.0447(12) Uani 1 1 d . . .
O17B O 0.3599(2) 0.76883(14) 0.87824(10) 0.0496(13) Uani 1 1 d . . .
O18B O 0.4380(2) 0.81660(13) 0.88736(10) 0.0494(13) Uani 1 1 d . . .
O19B O 0.3856(2) 0.79422(14) 0.95653(11) 0.0601(15) Uani 1 1 d . . .
O20B O 0.2866(3) 0.79009(16) 0.93751(13) 0.0684(17) Uani 1 1 d . . .
O21B O 0.6034(2) 0.68065(14) 0.86136(9) 0.0443(12) Uani 1 1 d . . .
O22B O 0.5439(2) 0.65356(17) 0.82644(10) 0.0596(15) Uani 1 1 d . . .
O23B O 0.5120(2) 0.57569(13) 0.87233(9) 0.0415(12) Uani 1 1 d . . .
O24B O 0.6165(2) 0.57649(14) 0.88533(11) 0.0521(14) Uani 1 1 d . . .
O25B O 0.47353(19) 0.54194(12) 0.92040(10) 0.0410(12) Uani 1 1 d . . .
O26B O 0.5745(2) 0.54251(13) 0.93856(11) 0.0502(13) Uani 1 1 d . . .
O27B O 0.35060(18) 0.56252(13) 0.90690(9) 0.0383(11) Uani 1 1 d . . .
O28B O 0.28356(19) 0.59998(13) 0.93434(9) 0.0386(11) Uani 1 1 d . . .
O29B O 0.2793(2) 0.70239(16) 0.97245(11) 0.0538(14) Uani 1 1 d . . .
O30B O 0.3353(2) 0.73089(15) 1.00747(10) 0.0543(14) Uani 1 1 d . . .
O31B O 0.3159(2) 0.62658(15) 0.98530(9) 0.0448(12) Uani 1 1 d . . .
O32B O 0.3750(2) 0.64752(16) 1.02243(9) 0.0520(14) Uani 1 1 d . . .
O33B O 0.50792(19) 0.66678(14) 1.00484(8) 0.0386(11) Uani 1 1 d . . .
O34B O 0.4688(2) 0.74980(14) 0.98993(9) 0.0471(13) Uani 1 1 d . . .
O35B O 0.5984(2) 0.62180(13) 0.96533(9) 0.0394(11) Uani 1 1 d . . .
O36B O 0.63979(19) 0.65600(12) 0.91343(9) 0.0382(11) Uani 1 1 d . . .
O37B O 0.59877(18) 0.74296(12) 0.90074(9) 0.0342(10) Uani 1 1 d . . .
O38B O 0.5106(2) 0.78868(12) 0.93581(9) 0.0418(12) Uani 1 1 d . . .
Zr1C Zr -0.04761(3) 0.491614(18) 0.755535(13) 0.03445(14) Uani 1 1 d . G .
Zr2C Zr 0.04877(3) 0.345647(17) 0.753512(12) 0.03157(14) Uani 1 1 d . G .
Zr3C Zr 0.07558(3) 0.438254(19) 0.714004(12) 0.03248(14) Uani 1 1 d . G .
Zr4C Zr 0.08769(3) 0.439287(19) 0.790007(12) 0.03302(14) Uani 1 1 d . G .
Zr5C Zr -0.07419(3) 0.397548(18) 0.794069(12) 0.03240(14) Uani 1 1 d . G .
Zr6C Zr -0.08582(3) 0.396575(19) 0.719773(12) 0.03276(14) Uani 1 1 d . G .
Ni1C Ni -0.03627(4) 0.49540(3) 0.689025(18) 0.0419(2) Uani 1 1 d . G .
Ni2C Ni -0.01306(4) 0.49654(3) 0.820642(18) 0.0426(2) Uani 1 1 d . G .
Ni3C Ni 0.19918(4) 0.40627(3) 0.748851(18) 0.0394(2) Uani 1 1 d . G .
C1C C -0.2015(3) 0.5153(2) 0.76100(17) 0.056(2) Uani 1 1 d . . .
C2C C -0.2446(4) 0.5557(3) 0.7618(2) 0.082(3) Uani 1 1 d . . .
H2C H -0.2362 0.5684 0.7807 0.099 Uiso 1 1 calc R . .
C3C C -0.2256(6) 0.5878(3) 0.7418(3) 0.145(5) Uani 1 1 d . . .
H3C1 H -0.1784 0.5934 0.7436 0.217 Uiso 1 1 calc R . .
H3C2 H -0.2502 0.6136 0.7456 0.217 Uiso 1 1 calc R . .
H3C3 H -0.2352 0.5782 0.7226 0.217 Uiso 1 1 calc R . .
C4C C -0.3152(4) 0.5446(4) 0.7619(3) 0.136(5) Uani 1 1 d . . .
H4C1 H -0.3236 0.5238 0.7766 0.204 Uiso 1 1 calc R . .
H4C2 H -0.3274 0.5330 0.7435 0.204 Uiso 1 1 calc R . .
H4C3 H -0.3414 0.5698 0.7656 0.204 Uiso 1 1 calc R . .
C5C C -0.0361(3) 0.3013(2) 0.80144(12) 0.0399(16) Uani 1 1 d . . .
C6C C -0.0421(4) 0.2611(2) 0.81953(15) 0.057(2) Uani 1 1 d . . .
H6C H -0.0822 0.2638 0.8315 0.069 Uiso 1 1 calc R . .
C7C C 0.0141(6) 0.2584(4) 0.8380(3) 0.176(4) Uani 1 1 d . . .
H7C1 H 0.0154 0.2831 0.8502 0.264 Uiso 1 1 calc R . .
H7C2 H 0.0544 0.2572 0.8267 0.264 Uiso 1 1 calc R . .
H7C3 H 0.0108 0.2330 0.8495 0.264 Uiso 1 1 calc R . .
C8C C -0.0501(9) 0.2239(3) 0.8016(3) 0.173(8) Uani 1 1 d . . .
H8C1 H -0.0899 0.2269 0.7902 0.259 Uiso 1 1 calc R . .
H8C2 H -0.0539 0.1989 0.8135 0.259 Uiso 1 1 calc R . .
H8C3 H -0.0119 0.2211 0.7892 0.259 Uiso 1 1 calc R . .
C9C C -0.0526(3) 0.2992(2) 0.71234(12) 0.0415(17) Uani 1 1 d . G .
C10C C -0.06992(12) 0.25759(17) 0.69704(15) 0.068(2) Uani 1 1 d D . .
H10C H -0.0497 0.2323 0.7059 0.082 Uiso 1 1 calc R F 1
C11C C -0.1514(3) 0.2557(5) 0.6956(6) 0.167(8) Uani 0.50 1 d PD G 1
H11A H -0.1691 0.2514 0.7145 0.251 Uiso 0.50 1 calc PR G 1
H11B H -0.1649 0.2325 0.6834 0.251 Uiso 0.50 1 calc PR G 1
H11C H -0.1682 0.2821 0.6879 0.251 Uiso 0.50 1 calc PR G 1
C11' C -0.0232(7) 0.2180(3) 0.7076(5) 0.167(8) Uani 0.50 1 d PD G 2
H11D H 0.0038 0.2082 0.6919 0.251 Uiso 0.50 1 calc PR G 2
H11E H -0.0513 0.1950 0.7142 0.251 Uiso 0.50 1 calc PR G 2
H11F H 0.0053 0.2273 0.7230 0.251 Uiso 0.50 1 calc PR G 2
C12C C -0.0517(9) 0.2631(4) 0.6666(2) 0.181(7) Uani 1 1 d . G .
H12A H -0.0613 0.2372 0.6563 0.271 Uiso 1 1 calc R . .
H12B H -0.0048 0.2694 0.6651 0.271 Uiso 1 1 calc R . .
H12C H -0.0773 0.2861 0.6585 0.271 Uiso 1 1 calc R . .
C13C C 0.1912(3) 0.3305(2) 0.78495(13) 0.0461(18) Uani 1 1 d . G .
C14C C 0.2261(5) 0.2966(3) 0.8016(2) 0.081(3) Uani 1 1 d . . .
H14C H 0.2010 0.2955 0.8197 0.097 Uiso 1 1 calc R . .
C15C C 0.2916(6) 0.3077(4) 0.8105(3) 0.204(6) Uani 1 1 d . . .
H15D H 0.2921 0.3369 0.8169 0.306 Uiso 1 1 calc R . .
H15E H 0.3220 0.3045 0.7946 0.306 Uiso 1 1 calc R . .
H15F H 0.3053 0.2894 0.8259 0.306 Uiso 1 1 calc R . .
C16C C 0.2136(11) 0.2579(4) 0.7896(4) 0.335(11) Uani 1 1 d . . .
H16A H 0.1671 0.2561 0.7844 0.503 Uiso 1 1 calc R . .
H16B H 0.2241 0.2357 0.8031 0.503 Uiso 1 1 calc R . .
H16C H 0.2407 0.2545 0.7727 0.503 Uiso 1 1 calc R . .
C17C C 0.1782(3) 0.3310(2) 0.71380(14) 0.0469(18) Uani 1 1 d . G .
C18C C 0.2036(4) 0.3014(3) 0.69184(19) 0.069(2) Uani 1 1 d . . .
H18C H 0.1778 0.3068 0.6743 0.083 Uiso 1 1 calc R . .
C19C C 0.2727(5) 0.3063(3) 0.6845(3) 0.138(5) Uani 1 1 d . . .
H19O H 0.2808 0.3353 0.6786 0.207 Uiso 1 1 calc R . .
H19P H 0.2837 0.2873 0.6690 0.207 Uiso 1 1 calc R . .
H19R H 0.3000 0.2997 0.7009 0.207 Uiso 1 1 calc R . .
C20C C 0.1896(7) 0.2581(4) 0.7001(4) 0.209(7) Uani 1 1 d . . .
H20O H 0.2062 0.2390 0.6857 0.314 Uiso 1 1 calc R . .
H20P H 0.1421 0.2544 0.7022 0.314 Uiso 1 1 calc R . .
H20R H 0.2112 0.2521 0.7181 0.314 Uiso 1 1 calc R . .
C21C C -0.0620(3) 0.4202(2) 0.65330(14) 0.0447(18) Uani 1 1 d . G .
C22C C -0.0774(5) 0.4042(2) 0.62412(14) 0.064(2) Uani 1 1 d . . .
H22C H -0.0385 0.4105 0.6120 0.077 Uiso 1 1 calc R . .
C23C C -0.0884(6) 0.3583(3) 0.62302(19) 0.109(4) Uani 1 1 d . . .
H23A H -0.0488 0.3438 0.6296 0.163 Uiso 1 1 calc R . .
H23B H -0.0980 0.3499 0.6036 0.163 Uiso 1 1 calc R . .
H23C H -0.1255 0.3509 0.6352 0.163 Uiso 1 1 calc R . .
C24C C -0.1318(8) 0.4278(4) 0.6130(3) 0.218(7) Uani 1 1 d . . .
H24G H -0.1218 0.4578 0.6141 0.328 Uiso 1 1 calc R . .
H24H H -0.1713 0.4218 0.6241 0.328 Uiso 1 1 calc R . .
H24I H -0.1393 0.4199 0.5934 0.328 Uiso 1 1 calc R . .
C25C C 0.1321(4) 0.3871(3) 0.84506(17) 0.063(2) Uani 1 1 d . I .
C26C C 0.1797(5) 0.3918(4) 0.8695(2) 0.161(4) Uani 1 1 d D . .
H26C H 0.1562 0.4091 0.8839 0.194 Uiso 1 1 calc R H 1
C27C C 0.1926(10) 0.3483(5) 0.8840(4) 0.145(3) Uani 0.50 1 d PDU I 1
H27G H 0.1506 0.3355 0.8892 0.217 Uiso 0.50 1 calc PR I 1
H27H H 0.2193 0.3524 0.9009 0.217 Uiso 0.50 1 calc PR I 1
H27I H 0.2159 0.3298 0.8709 0.217 Uiso 0.50 1 calc PR I 1
C27' C 0.1495(10) 0.3682(8) 0.8954(4) 0.144(3) Uani 0.50 1 d PDU I 2
H27J H 0.1842 0.3618 0.9090 0.216 Uiso 0.50 1 calc PR I 2
H27K H 0.1290 0.3421 0.8891 0.216 Uiso 0.50 1 calc PR I 2
H27L H 0.1162 0.3860 0.9044 0.216 Uiso 0.50 1 calc PR I 2
C28C C 0.2345(6) 0.4101(5) 0.8655(3) 0.184(6) Uani 1 1 d . I .
H28D H 0.2583 0.4121 0.8833 0.276 Uiso 1 1 calc R . .
H28E H 0.2268 0.4382 0.8579 0.276 Uiso 1 1 calc R . .
H28F H 0.2607 0.3939 0.8520 0.276 Uiso 1 1 calc R . .
C29C C -0.0234(3) 0.4221(2) 0.85786(13) 0.0474(19) Uani 1 1 d . K .
C30C C -0.02028(17) 0.4017(3) 0.88758(15) 0.086(3) Uani 1 1 d D . .
H30C H -0.0610 0.4172 0.8932 0.103 Uiso 1 1 calc R J 1
C31C C -0.0567(7) 0.3613(4) 0.8890(2) 0.167(5) Uani 1 1 d . K .
H31G H -0.0550 0.3504 0.9083 0.251 Uiso 1 1 calc R . .
H31H H -0.0366 0.3411 0.8761 0.251 Uiso 1 1 calc R . .
H31I H -0.1026 0.3660 0.8836 0.251 Uiso 1 1 calc R . .
C32C C 0.0236(5) 0.4330(3) 0.9071(3) 0.177(14) Uani 0.50 1 d PD K 1
H32G H 0.0258 0.4218 0.9263 0.265 Uiso 0.50 1 calc PR K 1
H32H H 0.0034 0.4608 0.9074 0.265 Uiso 0.50 1 calc PR K 1
H32I H 0.0681 0.4350 0.8993 0.265 Uiso 0.50 1 calc PR K 1
C32' C -0.0651(8) 0.4304(5) 0.9085(3) 0.151(13) Uani 0.50 1 d PD K 2
H32J H -0.1109 0.4296 0.9021 0.226 Uiso 0.50 1 calc PR K 2
H32K H -0.0492 0.4593 0.9081 0.226 Uiso 0.50 1 calc PR K 2
H32L H -0.0623 0.4194 0.9277 0.226 Uiso 0.50 1 calc PR K 2
C33C C -0.1543(3) 0.4726(2) 0.82662(14) 0.0452(18) Uani 1 1 d . K .
C34C C -0.2175(4) 0.4818(2) 0.84168(17) 0.058(2) Uani 1 1 d . . .
H34C H -0.2555 0.4715 0.8303 0.070 Uiso 1 1 calc R . .
C35C C -0.2251(4) 0.5283(3) 0.8475(2) 0.086(3) Uani 1 1 d . . .
H35D H -0.2273 0.5436 0.8297 0.129 Uiso 1 1 calc R . .
H35E H -0.1873 0.5383 0.8585 0.129 Uiso 1 1 calc R . .
H35F H -0.2655 0.5331 0.8583 0.129 Uiso 1 1 calc R . .
C36C C -0.2151(5) 0.4592(3) 0.8695(2) 0.097(4) Uani 1 1 d . . .
H36G H -0.2110 0.4290 0.8662 0.146 Uiso 1 1 calc R . .
H36H H -0.2556 0.4647 0.8800 0.146 Uiso 1 1 calc R . .
H36I H -0.1773 0.4690 0.8804 0.146 Uiso 1 1 calc R . .
C37C C -0.1984(3) 0.3626(2) 0.76082(14) 0.0409(17) Uani 1 1 d . G .
C38C C -0.2690(3) 0.3478(3) 0.76389(17) 0.070(3) Uani 1 1 d . . .
H38C H -0.2708 0.3254 0.7786 0.084 Uiso 1 1 calc R . .
C39C C -0.3104(4) 0.3880(3) 0.7748(3) 0.112(4) Uani 1 1 d . . .
H39G H -0.3563 0.3799 0.7778 0.169 Uiso 1 1 calc R . .
H39H H -0.3082 0.4103 0.7607 0.169 Uiso 1 1 calc R . .
H39I H -0.2917 0.3980 0.7926 0.169 Uiso 1 1 calc R . .
C40C C -0.2969(4) 0.3313(4) 0.73748(19) 0.102(4) Uani 1 1 d . . .
H40D H -0.3420 0.3218 0.7409 0.153 Uiso 1 1 calc R . .
H40E H -0.2703 0.3077 0.7309 0.153 Uiso 1 1 calc R . .
H40F H -0.2971 0.3534 0.7232 0.153 Uiso 1 1 calc R . .
C41C C -0.1768(3) 0.4723(2) 0.69259(17) 0.057(2) Uani 1 1 d . G .
C42C C -0.2469(4) 0.4813(3) 0.6846(2) 0.093(3) Uani 1 1 d . . .
H42C H -0.2552 0.5071 0.6961 0.111 Uiso 1 1 calc R . .
C43C C -0.2964(4) 0.4534(4) 0.6962(2) 0.093(4) Uani 1 1 d . . .
H43A H -0.2858 0.4471 0.7158 0.139 Uiso 1 1 calc R . .
H43B H -0.2973 0.4274 0.6853 0.139 Uiso 1 1 calc R . .
H43C H -0.3396 0.4670 0.6952 0.139 Uiso 1 1 calc R . .
C44C C -0.2532(5) 0.4981(5) 0.6568(2) 0.151(2) Uani 1 1 d . . .
H44L H -0.2167 0.5172 0.6530 0.226 Uiso 1 1 calc R . .
H44M H -0.2949 0.5133 0.6552 0.226 Uiso 1 1 calc R . .
H44N H -0.2526 0.4751 0.6431 0.226 Uiso 1 1 calc R . .
C45C C 0.0999(3) 0.3846(3) 0.65752(13) 0.053(2) Uani 1 1 d . M .
C46C C 0.1358(4) 0.38819(13) 0.62988(15) 0.108(4) Uani 1 1 d D . .
H46C H 0.1412 0.3579 0.6249 0.129 Uiso 1 1 calc R L 1
C47C C 0.2024(5) 0.4002(4) 0.6335(2) 0.114(4) Uani 1 1 d . M .
H47G H 0.2237 0.4022 0.6150 0.170 Uiso 1 1 calc R . .
H47H H 0.2251 0.3792 0.6449 0.170 Uiso 1 1 calc R . .
H47I H 0.2043 0.4275 0.6429 0.170 Uiso 1 1 calc R . .
C48C C 0.0967(5) 0.4027(5) 0.6066(2) 0.101(3) Uani 0.50 1 d PDU M 1
H48G H 0.0531 0.3898 0.6075 0.151 Uiso 0.50 1 calc PR M 1
H48H H 0.1181 0.3949 0.5888 0.151 Uiso 0.50 1 calc PR M 1
H48I H 0.0923 0.4332 0.6075 0.151 Uiso 0.50 1 calc PR M 1
C48' C 0.1223(9) 0.3580(4) 0.6081(2) 0.103(3) Uani 0.50 1 d PDU M 2
H48J H 0.1236 0.3719 0.5897 0.155 Uiso 0.50 1 calc PR M 2
H48K H 0.0787 0.3458 0.6111 0.155 Uiso 0.50 1 calc PR M 2
H48L H 0.1554 0.3357 0.6086 0.155 Uiso 0.50 1 calc PR M 2
C49C C -0.0464(6) 0.5835(2) 0.68577(19) 0.085(3) Uani 1 1 d . . .
H49E H -0.0275 0.6111 0.6807 0.102 Uiso 1 1 calc R . .
H49F H -0.0943 0.5850 0.6823 0.102 Uiso 1 1 calc R . .
C50C C -0.0354(5) 0.5762(2) 0.71585(16) 0.071(3) Uani 1 1 d . G .
H50E H 0.0067 0.5893 0.7213 0.085 Uiso 1 1 calc R . .
H50F H -0.0707 0.5903 0.7266 0.085 Uiso 1 1 calc R . .
C51C C 0.0528(4) 0.5555(2) 0.66552(19) 0.065(2) Uani 1 1 d . . .
H51A H 0.0678 0.5739 0.6810 0.077 Uiso 1 1 calc R . .
H51B H 0.0648 0.5691 0.6475 0.077 Uiso 1 1 calc R . .
C52C C 0.0866(4) 0.5143(2) 0.66764(18) 0.064(2) Uani 1 1 d . G .
H52E H 0.0793 0.4983 0.6501 0.077 Uiso 1 1 calc R . .
H52F H 0.1344 0.5189 0.6697 0.077 Uiso 1 1 calc R . .
C53C C -0.0507(4) 0.5497(2) 0.63855(17) 0.077(2) Uani 1 1 d . . .
H53C H -0.0974 0.5423 0.6414 0.092 Uiso 1 1 calc R . .
H53D H -0.0303 0.5268 0.6275 0.092 Uiso 1 1 calc R . .
C54C C -0.0480(4) 0.5892(2) 0.62118(17) 0.062(2) Uani 1 1 d . . .
H54C H -0.0710 0.6119 0.6314 0.074 Uiso 1 1 calc R . .
H54D H -0.0015 0.5978 0.6189 0.074 Uiso 1 1 calc R . .
C55C C -0.0784(6) 0.5841(3) 0.5928(2) 0.116(4) Uani 1 1 d . . .
H55C H -0.1243 0.5747 0.5955 0.139 Uiso 1 1 calc R . .
H55D H -0.0548 0.5613 0.5829 0.139 Uiso 1 1 calc R . .
C56C C -0.0794(6) 0.6224(3) 0.5735(2) 0.122(4) Uani 1 1 d . . .
H56A H -0.0978 0.6145 0.5552 0.183 Uiso 1 1 calc R . .
H56B H -0.0345 0.6328 0.5709 0.183 Uiso 1 1 calc R . .
H56C H -0.1065 0.6444 0.5820 0.183 Uiso 1 1 calc R . .
C57C C -0.0288(5) 0.5836(3) 0.8245(2) 0.0838(18) Uani 1 1 d . . .
H57C H -0.0123 0.6120 0.8291 0.101 Uiso 1 1 calc R . .
H57D H -0.0755 0.5823 0.8303 0.101 Uiso 1 1 calc R . .
C58C C -0.0249(5) 0.5773(2) 0.79386(16) 0.068(3) Uani 1 1 d . G .
H58C H -0.0632 0.5908 0.7848 0.081 Uiso 1 1 calc R . .
H58D H 0.0153 0.5911 0.7866 0.081 Uiso 1 1 calc R . .
C59C C 0.0800(4) 0.5595(2) 0.83826(17) 0.063(2) Uani 1 1 d . . .
H59C H 0.0965 0.5735 0.8555 0.076 Uiso 1 1 calc R . .
H59D H 0.0888 0.5782 0.8221 0.076 Uiso 1 1 calc R . .
C60C C 0.1172(4) 0.5177(2) 0.83403(18) 0.067(2) Uani 1 1 d . G .
H60E H 0.1632 0.5234 0.8284 0.080 Uiso 1 1 calc R . .
H60F H 0.1178 0.5016 0.8519 0.080 Uiso 1 1 calc R . .
C61C C -0.0146(5) 0.5517(3) 0.87112(17) 0.072(3) Uani 1 1 d . . .
H61E H -0.0605 0.5415 0.8713 0.086 Uiso 1 1 calc R . .
H61F H 0.0124 0.5308 0.8813 0.086 Uiso 1 1 calc R . .
C62C C -0.0122(4) 0.5916(2) 0.88714(16) 0.068(2) Uani 1 1 d . . .
H62A H -0.0455 0.6112 0.8797 0.082 Uiso 1 1 calc R . .
H62B H 0.0316 0.6047 0.8849 0.082 Uiso 1 1 calc R . .
C63C C -0.0255(5) 0.5833(3) 0.91875(18) 0.084(3) Uani 1 1 d . . .
H63E H -0.0644 0.5649 0.9208 0.101 Uiso 1 1 calc R . .
H63F H 0.0127 0.5689 0.9272 0.101 Uiso 1 1 calc R . .
C64C C -0.0378(6) 0.6249(3) 0.9342(2) 0.102(4) Uani 1 1 d . . .
H64A H -0.0474 0.6193 0.9540 0.152 Uiso 1 1 calc R . .
H64B H -0.0752 0.6394 0.9256 0.152 Uiso 1 1 calc R . .
H64C H 0.0014 0.6426 0.9328 0.152 Uiso 1 1 calc R . .
C65C C 0.3003(4) 0.4526(3) 0.77487(18) 0.082(3) Uani 1 1 d . . .
H65C H 0.3338 0.4751 0.7740 0.098 Uiso 1 1 calc R . .
H65D H 0.3177 0.4303 0.7872 0.098 Uiso 1 1 calc R . .
C66C C 0.2412(3) 0.4698(3) 0.78801(17) 0.064(2) Uani 1 1 d . G .
H66C H 0.2454 0.4676 0.8087 0.077 Uiso 1 1 calc R . .
H66D H 0.2377 0.4999 0.7832 0.077 Uiso 1 1 calc R . .
C67C C 0.2845(4) 0.4680(3) 0.7250(2) 0.080(3) Uani 1 1 d . . .
H67C H 0.2771 0.4952 0.7344 0.096 Uiso 1 1 calc R . .
H67D H 0.3261 0.4702 0.7143 0.096 Uiso 1 1 calc R . .
C68C C 0.2321(3) 0.4613(3) 0.70535(17) 0.070(3) Uani 1 1 d . G .
H68E H 0.2239 0.4875 0.6948 0.084 Uiso 1 1 calc R . .
H68F H 0.2454 0.4394 0.6917 0.084 Uiso 1 1 calc R . .
C69C C 0.3446(3) 0.4057(3) 0.7402(2) 0.075(3) Uani 1 1 d . . .
H69C H 0.3360 0.3939 0.7212 0.090 Uiso 1 1 calc R . .
H69D H 0.3422 0.3823 0.7538 0.090 Uiso 1 1 calc R . .
C70C C 0.4153(3) 0.4234(3) 0.7405(2) 0.076(3) Uani 1 1 d . . .
H70C H 0.4187 0.4465 0.7267 0.091 Uiso 1 1 calc R . .
H70D H 0.4248 0.4351 0.7594 0.091 Uiso 1 1 calc R . .
C71C C 0.4650(4) 0.3908(3) 0.7337(3) 0.120(5) Uani 1 1 d . . .
H71C H 0.4517 0.3761 0.7162 0.144 Uiso 1 1 calc R . .
H71D H 0.4666 0.3700 0.7491 0.144 Uiso 1 1 calc R . .
C72C C 0.5342(5) 0.4100(4) 0.7295(4) 0.192(9) Uani 1 1 d . . .
H72G H 0.5659 0.3875 0.7259 0.288 Uiso 1 1 calc R . .
H72H H 0.5471 0.4252 0.7466 0.288 Uiso 1 1 calc R . .
H72I H 0.5335 0.4293 0.7135 0.288 Uiso 1 1 calc R . .
N1C N -0.0178(3) 0.55114(17) 0.66696(13) 0.0516(17) Uani 1 1 d . . .
N2C N 0.0083(3) 0.55292(19) 0.84088(13) 0.0534(17) Uani 1 1 d . . .
N3C N 0.2924(3) 0.43547(17) 0.74678(13) 0.0495(16) Uani 1 1 d . . .
O1C O -0.02741(18) 0.45103(12) 0.72100(8) 0.0320(10) Uani 1 1 d . . .
O2C O -0.01603(18) 0.45134(12) 0.78922(8) 0.0293(10) Uani 1 1 d . . .
O3C O -0.11401(18) 0.43812(12) 0.75782(8) 0.0337(10) Uani 1 1 d . . .
H3M H -0.1569 0.4447 0.7590 0.040 Uiso 1 1 d R . .
O4C O 0.06467(18) 0.48171(11) 0.75214(8) 0.0317(10) Uani 1 1 d . . .
H4M H 0.0898 0.5067 0.7512 0.038 Uiso 1 1 d R . .
O5C O -0.0424(2) 0.37401(12) 0.75579(8) 0.0342(10) Uani 1 1 d . . .
O6C O 0.03658(19) 0.38037(12) 0.79588(8) 0.0329(10) Uani 1 1 d . . .
H6L H 0.0489 0.3657 0.8112 0.039 Uiso 1 1 d R . .
O7C O 0.09576(19) 0.40351(12) 0.75189(8) 0.0323(10) Uani 1 1 d . . .
O8C O 0.02228(18) 0.37916(12) 0.71187(8) 0.0322(10) Uani 1 1 d . . .
H8M H 0.0295 0.3640 0.6962 0.039 Uiso 1 1 d R . .
O9C O -0.1386(2) 0.52332(14) 0.75884(11) 0.0530(14) Uani 1 1 d . . .
O10C O -0.2254(2) 0.48040(16) 0.76148(13) 0.0646(17) Uani 1 1 d . . .
O11C O 0.0074(2) 0.29866(13) 0.78282(9) 0.0417(12) Uani 1 1 d . . .
O12C O -0.0707(2) 0.33171(14) 0.80799(9) 0.0431(12) Uani 1 1 d . . .
O13C O -0.0012(2) 0.29865(13) 0.72802(8) 0.0409(11) Uani 1 1 d . . .
O14C O -0.0870(2) 0.33049(14) 0.70703(9) 0.0418(11) Uani 1 1 d . . .
O15C O 0.1324(2) 0.32421(14) 0.77887(9) 0.0456(12) Uani 1 1 d . . .
O16C O 0.2233(2) 0.36236(15) 0.77783(11) 0.0550(14) Uani 1 1 d . . .
O17C O 0.1229(2) 0.32356(14) 0.72370(9) 0.0429(12) Uani 1 1 d . . .
O18C O 0.2130(2) 0.36240(16) 0.71840(11) 0.0566(14) Uani 1 1 d . . .
O19C O -0.0767(2) 0.39752(14) 0.67414(9) 0.0469(12) Uani 1 1 d . . .
O20C O -0.0375(2) 0.45641(16) 0.65469(10) 0.0550(14) Uani 1 1 d . . .
O21C O 0.1325(2) 0.41788(15) 0.82780(10) 0.0513(14) Uani 1 1 d . . .
O22C O 0.0969(3) 0.35523(17) 0.84307(10) 0.0645(16) Uani 1 1 d . . .
O23C O -0.0513(2) 0.40029(15) 0.83828(9) 0.0498(13) Uani 1 1 d . . .
O24C O -0.0018(3) 0.45778(15) 0.85489(10) 0.0555(14) Uani 1 1 d . . .
O25C O -0.1487(2) 0.43813(15) 0.81386(10) 0.0495(13) Uani 1 1 d . . .
O26C O -0.1095(2) 0.49985(16) 0.82893(11) 0.0584(15) Uani 1 1 d . . .
O27C O -0.1684(2) 0.36973(14) 0.78384(9) 0.0422(12) Uani 1 1 d . . .
O28C O -0.17662(19) 0.37008(13) 0.73663(9) 0.0388(11) Uani 1 1 d . . .
O29C O -0.1649(2) 0.43719(15) 0.70413(10) 0.0492(13) Uani 1 1 d . . .
O30C O -0.1349(2) 0.49941(16) 0.68730(13) 0.0659(17) Uani 1 1 d . . .
O31C O 0.1074(2) 0.41487(16) 0.67409(10) 0.0513(14) Uani 1 1 d . . .
O32C O 0.0660(2) 0.35374(17) 0.66190(9) 0.0556(14) Uani 1 1 d . . .
O33C O -0.0339(2) 0.53397(13) 0.72332(10) 0.0438(12) Uani 1 1 d . . .
O34C O 0.0638(2) 0.49136(15) 0.69029(10) 0.0473(13) Uani 1 1 d . . .
O35C O -0.0235(2) 0.53470(13) 0.78641(9) 0.0433(12) Uani 1 1 d . . .
O36C O 0.0845(2) 0.49402(14) 0.81253(9) 0.0436(12) Uani 1 1 d . . .
O37C O 0.1838(2) 0.44934(14) 0.77950(9) 0.0409(12) Uani 1 1 d . . .
O38C O 0.17393(19) 0.44876(15) 0.71879(9) 0.0455(13) Uani 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 174.2(13) . . ?
N2 C3 C4 175.9(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O36A Zr1A O33A 92.32(16) . . ?
O36A Zr1A O9A 81.56(16) . . ?
O33A Zr1A O9A 82.06(16) . . ?
O36A Zr1A O2A 78.52(15) . . ?
O33A Zr1A O2A 152.44(15) . . ?
O9A Zr1A O2A 121.42(16) . . ?
O36A Zr1A O1A 154.46(14) . . ?
O33A Zr1A O1A 78.55(15) . . ?
O9A Zr1A O1A 120.01(15) . . ?
O2A Zr1A O1A 98.57(13) . . ?
O36A Zr1A O3A 128.44(15) . . ?
O33A Zr1A O3A 131.72(15) . . ?
O9A Zr1A O3A 80.23(15) . . ?
O2A Zr1A O3A 71.06(13) . . ?
O1A Zr1A O3A 72.44(14) . . ?
O36A Zr1A O4A 84.91(14) . . ?
O33A Zr1A O4A 82.03(14) . . ?
O9A Zr1A O4A 158.62(14) . . ?
O2A Zr1A O4A 71.38(13) . . ?
O1A Zr1A O4A 70.31(13) . . ?
O3A Zr1A O4A 121.12(13) . . ?
O36A Zr1A Ni1A 131.84(11) . . ?
O33A Zr1A Ni1A 40.00(11) . . ?
O9A Zr1A Ni1A 94.55(12) . . ?
O2A Zr1A Ni1A 138.07(10) . . ?
O1A Zr1A Ni1A 40.74(9) . . ?
O3A Zr1A Ni1A 97.46(10) . . ?
O4A Zr1A Ni1A 82.25(9) . . ?
O36A Zr1A Ni2A 39.31(11) . . ?
O33A Zr1A Ni2A 130.42(11) . . ?
O9A Zr1A Ni2A 96.54(13) . . ?
O2A Zr1A Ni2A 40.70(9) . . ?
O1A Zr1A Ni2A 137.87(10) . . ?
O3A Zr1A Ni2A 96.10(10) . . ?
O4A Zr1A Ni2A 83.10(9) . . ?
Ni1A Zr1A Ni2A 163.75(3) . . ?
O36A Zr1A Zr5A 162.98(11) . . ?
O33A Zr1A Zr5A 104.42(12) . . ?
O9A Zr1A Zr5A 103.44(12) . . ?
O2A Zr1A Zr5A 85.10(10) . . ?
O1A Zr1A Zr5A 33.21(9) . . ?
O3A Zr1A Zr5A 39.24(10) . . ?
O4A Zr1A Zr5A 94.30(9) . . ?
Ni1A Zr1A Zr5A 64.570(19) . . ?
Ni2A Zr1A Zr5A 123.68(2) . . ?
O36A Zr1A Zr6A 103.37(11) . . ?
O33A Zr1A Zr6A 163.44(12) . . ?
O9A Zr1A Zr6A 105.18(12) . . ?
O2A Zr1A Zr6A 32.36(10) . . ?
O1A Zr1A Zr6A 84.97(9) . . ?
O3A Zr1A Zr6A 38.73(9) . . ?
O4A Zr1A Zr6A 93.98(9) . . ?
Ni1A Zr1A Zr6A 123.65(2) . . ?
Ni2A Zr1A Zr6A 64.398(19) . . ?
Zr5A Zr1A Zr6A 59.681(15) . . ?
O36A Zr1A Zr3A 79.23(11) . . ?
O33A Zr1A Zr3A 120.25(11) . . ?
O9A Zr1A Zr3A 150.89(13) . . ?
O2A Zr1A Zr3A 32.77(10) . . ?
O1A Zr1A Zr3A 84.86(9) . . ?
O3A Zr1A Zr3A 94.88(9) . . ?
O4A Zr1A Zr3A 38.61(9) . . ?
Ni1A Zr1A Zr3A 114.56(2) . . ?
Ni2A Zr1A Zr3A 55.167(18) . . ?
Zr5A Zr1A Zr3A 89.529(17) . . ?
Zr6A Zr1A Zr3A 59.039(15) . . ?
O5A Zr2A O7A 90.84(14) . . ?
O5A Zr2A O15A 143.90(16) . . ?
O7A Zr2A O15A 88.06(16) . . ?
O5A Zr2A O17A 141.98(16) . . ?
O7A Zr2A O17A 87.54(15) . . ?
O15A Zr2A O17A 74.04(17) . . ?
O5A Zr2A O13A 84.38(16) . . ?
O7A Zr2A O13A 143.51(16) . . ?
O15A Zr2A O13A 116.31(17) . . ?
O17A Zr2A O13A 74.95(16) . . ?
O5A Zr2A O11A 85.68(15) . . ?
O7A Zr2A O11A 142.68(15) . . ?
O15A Zr2A O11A 73.93(16) . . ?
O17A Zr2A O11A 117.07(16) . . ?
O13A Zr2A O11A 73.14(16) . . ?
O5A Zr2A O8A 69.39(14) . . ?
O7A Zr2A O8A 69.82(14) . . ?
O15A Zr2A O8A 76.44(15) . . ?
O17A Zr2A O8A 143.16(15) . . ?
O13A Zr2A O8A 139.23(15) . . ?
O11A Zr2A O8A 74.23(14) . . ?
O5A Zr2A O6A 69.49(14) . . ?
O7A Zr2A O6A 69.31(13) . . ?
O15A Zr2A O6A 141.69(15) . . ?
O17A Zr2A O6A 74.48(15) . . ?
O13A Zr2A O6A 75.18(15) . . ?
O11A Zr2A O6A 141.27(14) . . ?
O8A Zr2A O6A 120.15(13) . . ?
O5A Zr2A Zr6A 30.64(11) . . ?
O7A Zr2A Zr6A 85.67(10) . . ?
O15A Zr2A Zr6A 113.43(12) . . ?
O17A Zr2A Zr6A 169.67(12) . . ?
O13A Zr2A Zr6A 106.37(12) . . ?
O11A Zr2A Zr6A 72.70(11) . . ?
O8A Zr2A Zr6A 39.70(9) . . ?
O6A Zr2A Zr6A 95.81(9) . . ?
O5A Zr2A Zr4A 78.87(11) . . ?
O7A Zr2A Zr4A 33.33(10) . . ?
O15A Zr2A Zr4A 115.95(12) . . ?
O17A Zr2A Zr4A 79.17(12) . . ?
O13A Zr2A Zr4A 110.74(12) . . ?
O11A Zr2A Zr4A 163.48(11) . . ?
O8A Zr2A Zr4A 94.64(10) . . ?
O6A Zr2A Zr4A 35.98(9) . . ?
Zr6A Zr2A Zr4A 90.909(18) . . ?
O5A Zr2A Zr3A 78.67(11) . . ?
O7A Zr2A Zr3A 33.85(10) . . ?
O15A Zr2A Zr3A 80.58(12) . . ?
O17A Zr2A Zr3A 116.50(12) . . ?
O13A Zr2A Zr3A 162.48(12) . . ?
O11A Zr2A Zr3A 109.62(11) . . ?
O8A Zr2A Zr3A 35.97(10) . . ?
O6A Zr2A Zr3A 94.54(9) . . ?
Zr6A Zr2A Zr3A 59.886(15) . . ?
Zr4A Zr2A Zr3A 61.738(15) . . ?
O5A Zr2A Zr5A 30.28(11) . . ?
O7A Zr2A Zr5A 85.35(10) . . ?
O15A Zr2A Zr5A 170.89(12) . . ?
O17A Zr2A Zr5A 111.87(12) . . ?
O13A Zr2A Zr5A 72.49(12) . . ?
O11A Zr2A Zr5A 107.95(11) . . ?
O8A Zr2A Zr5A 95.35(9) . . ?
O6A Zr2A Zr5A 40.10(9) . . ?
Zr6A Zr2A Zr5A 59.826(15) . . ?
Zr4A Zr2A Zr5A 60.145(15) . . ?
Zr3A Zr2A Zr5A 90.461(17) . . ?
O37A Zr3A O35A 92.70(16) . . ?
O37A Zr3A O19A 82.50(18) . . ?
O35A Zr3A O19A 82.12(18) . . ?
O37A Zr3A O2A 152.99(16) . . ?
O35A Zr3A O2A 78.00(14) . . ?
O19A Zr3A O2A 120.47(16) . . ?
O37A Zr3A O7A 79.04(15) . . ?
O35A Zr3A O7A 153.50(16) . . ?
O19A Zr3A O7A 121.02(17) . . ?
O2A Zr3A O7A 97.98(13) . . ?
O37A Zr3A O8A 130.28(16) . . ?
O35A Zr3A O8A 129.78(16) . . ?
O19A Zr3A O8A 79.89(16) . . ?
O2A Zr3A O8A 71.87(14) . . ?
O7A Zr3A O8A 71.37(14) . . ?
O37A Zr3A O4A 83.09(15) . . ?
O35A Zr3A O4A 83.93(15) . . ?
O19A Zr3A O4A 159.40(16) . . ?
O2A Zr3A O4A 70.84(13) . . ?
O7A Zr3A O4A 70.18(13) . . ?
O8A Zr3A O4A 120.71(13) . . ?
O37A Zr3A Ni3A 39.38(12) . . ?
O35A Zr3A Ni3A 131.20(12) . . ?
O19A Zr3A Ni3A 96.10(13) . . ?
O2A Zr3A Ni3A 137.85(10) . . ?
O7A Zr3A Ni3A 41.40(10) . . ?
O8A Zr3A Ni3A 97.20(10) . . ?
O4A Zr3A Ni3A 81.83(9) . . ?
O37A Zr3A Ni2A 130.90(12) . . ?
O35A Zr3A Ni2A 39.20(11) . . ?
O19A Zr3A Ni2A 95.98(14) . . ?
O2A Zr3A Ni2A 40.43(9) . . ?
O7A Zr3A Ni2A 136.99(10) . . ?
O8A Zr3A Ni2A 97.06(10) . . ?
O4A Zr3A Ni2A 82.50(9) . . ?
Ni3A Zr3A Ni2A 162.71(3) . . ?
O37A Zr3A Zr6A 163.35(12) . . ?
O35A Zr3A Zr6A 103.40(11) . . ?
O19A Zr3A Zr6A 103.64(13) . . ?
O2A Zr3A Zr6A 33.06(10) . . ?
O7A Zr3A Zr6A 84.59(10) . . ?
O8A Zr3A Zr6A 38.81(10) . . ?
O4A Zr3A Zr6A 94.29(9) . . ?
Ni3A Zr3A Zr6A 123.99(2) . . ?
Ni2A Zr3A Zr6A 64.528(19) . . ?
O37A Zr3A Zr2A 103.84(12) . . ?
O35A Zr3A Zr2A 162.96(11) . . ?
O19A Zr3A Zr2A 103.79(14) . . ?
O2A Zr3A Zr2A 85.31(9) . . ?
O7A Zr3A Zr2A 32.56(10) . . ?
O8A Zr3A Zr2A 38.81(10) . . ?
O4A Zr3A Zr2A 93.91(9) . . ?
Ni3A Zr3A Zr2A 64.74(2) . . ?
Ni2A Zr3A Zr2A 123.77(2) . . ?
Zr6A Zr3A Zr2A 59.815(15) . . ?
O37A Zr3A Zr1A 121.03(13) . . ?
O35A Zr3A Zr1A 78.36(11) . . ?
O19A Zr3A Zr1A 149.79(13) . . ?
O2A Zr3A Zr1A 32.54(10) . . ?
O7A Zr3A Zr1A 84.41(10) . . ?
O8A Zr3A Zr1A 95.17(10) . . ?
O4A Zr3A Zr1A 38.30(9) . . ?
Ni3A Zr3A Zr1A 114.10(2) . . ?
Ni2A Zr3A Zr1A 54.752(18) . . ?
Zr6A Zr3A Zr1A 59.646(14) . . ?
Zr2A Zr3A Zr1A 89.444(17) . . ?
O34A Zr4A O38A 91.72(15) . . ?
O34A Zr4A O21A 80.94(18) . . ?
O38A Zr4A O21A 82.02(17) . . ?
O34A Zr4A O7A 154.62(16) . . ?
O38A Zr4A O7A 79.69(15) . . ?
O21A Zr4A O7A 120.80(16) . . ?
O34A Zr4A O1A 78.49(14) . . ?
O38A Zr4A O1A 151.86(15) . . ?
O21A Zr4A O1A 121.54(16) . . ?
O7A Zr4A O1A 97.90(13) . . ?
O34A Zr4A O6A 128.43(15) . . ?
O38A Zr4A O6A 131.80(15) . . ?
O21A Zr4A O6A 79.97(16) . . ?
O7A Zr4A O6A 72.21(14) . . ?
O1A Zr4A O6A 71.93(13) . . ?
O34A Zr4A O4A 84.75(15) . . ?
O38A Zr4A O4A 82.83(15) . . ?
O21A Zr4A O4A 158.78(15) . . ?
O7A Zr4A O4A 70.57(13) . . ?
O1A Zr4A O4A 70.14(13) . . ?
O6A Zr4A O4A 121.25(13) . . ?
O34A Zr4A Ni3A 131.09(11) . . ?
O38A Zr4A Ni3A 40.09(11) . . ?
O21A Zr4A Ni3A 95.94(13) . . ?
O7A Zr4A Ni3A 41.33(10) . . ?
O1A Zr4A Ni3A 137.43(10) . . ?
O6A Zr4A Ni3A 98.29(10) . . ?
O4A Zr4A Ni3A 81.76(9) . . ?
O34A Zr4A Ni1A 39.26(11) . . ?
O38A Zr4A Ni1A 129.60(11) . . ?
O21A Zr4A Ni1A 96.58(13) . . ?
O7A Zr4A Ni1A 137.05(10) . . ?
O1A Zr4A Ni1A 40.59(9) . . ?
O6A Zr4A Ni1A 96.75(10) . . ?
O4A Zr4A Ni1A 81.82(9) . . ?
Ni3A Zr4A Ni1A 161.88(3) . . ?
O34A Zr4A Zr2A 163.27(11) . . ?
O38A Zr4A Zr2A 104.73(11) . . ?
O21A Zr4A Zr2A 103.98(13) . . ?
O7A Zr4A Zr2A 32.56(10) . . ?
O1A Zr4A Zr2A 85.44(9) . . ?
O6A Zr4A Zr2A 39.65(10) . . ?
O4A Zr4A Zr2A 94.19(9) . . ?
Ni3A Zr4A Zr2A 64.918(19) . . ?
Ni1A Zr4A Zr2A 124.03(2) . . ?
O34A Zr4A Zr5A 103.19(11) . . ?
O38A Zr4A Zr5A 164.36(11) . . ?
O21A Zr4A Zr5A 104.72(12) . . ?
O7A Zr4A Zr5A 84.77(10) . . ?
O1A Zr4A Zr5A 32.86(9) . . ?
O6A Zr4A Zr5A 39.08(10) . . ?
O4A Zr4A Zr5A 93.73(9) . . ?
Ni3A Zr4A Zr5A 124.38(2) . . ?
Ni1A Zr4A Zr5A 64.418(18) . . ?
Zr2A Zr4A Zr5A 60.172(15) . . ?
O34A Zr4A Zr1A 79.43(12) . . ?
O38A Zr4A Zr1A 120.47(12) . . ?
O21A Zr4A Zr1A 150.35(13) . . ?
O7A Zr4A Zr1A 84.44(10) . . ?
O1A Zr4A Zr1A 32.09(10) . . ?
O6A Zr4A Zr1A 95.19(10) . . ?
O4A Zr4A Zr1A 38.05(9) . . ?
Ni3A Zr4A Zr1A 113.71(2) . . ?
Ni1A Zr4A Zr1A 54.645(18) . . ?
Zr2A Zr4A Zr1A 89.437(17) . . ?
Zr5A Zr4A Zr1A 59.115(15) . . ?
O5A Zr5A O1A 91.14(14) . . ?
O5A Zr5A O27A 142.86(16) . . ?
O1A Zr5A O27A 87.44(15) . . ?
O5A Zr5A O25A 143.42(15) . . ?
O1A Zr5A O25A 86.88(14) . . ?
O27A Zr5A O25A 73.58(16) . . ?
O5A Zr5A O14A 83.90(16) . . ?
O1A Zr5A O14A 143.03(15) . . ?
O27A Zr5A O14A 75.47(17) . . ?
O25A Zr5A O14A 118.01(16) . . ?
O5A Zr5A O23A 85.17(15) . . ?
O1A Zr5A O23A 143.82(15) . . ?
O27A Zr5A O23A 116.35(16) . . ?
O25A Zr5A O23A 75.52(15) . . ?
O14A Zr5A O23A 72.39(16) . . ?
O5A Zr5A O3A 69.71(14) . . ?
O1A Zr5A O3A 69.98(13) . . ?
O27A Zr5A O3A 142.31(15) . . ?
O25A Zr5A O3A 75.36(14) . . ?
O14A Zr5A O3A 139.38(14) . . ?
O23A Zr5A O3A 75.04(14) . . ?
O5A Zr5A O6A 69.69(14) . . ?
O1A Zr5A O6A 68.93(13) . . ?
O27A Zr5A O6A 75.26(15) . . ?
O25A Zr5A O6A 141.08(14) . . ?
O14A Zr5A O6A 75.04(14) . . ?
O23A Zr5A O6A 140.55(14) . . ?
O3A Zr5A O6A 120.21(13) . . ?
O5A Zr5A Zr6A 30.56(10) . . ?
O1A Zr5A Zr6A 86.16(10) . . ?
O27A Zr5A Zr6A 170.55(12) . . ?
O25A Zr5A Zr6A 112.96(11) . . ?
O14A Zr5A Zr6A 105.88(12) . . ?
O23A Zr5A Zr6A 72.62(11) . . ?
O3A Zr5A Zr6A 40.14(9) . . ?
O6A Zr5A Zr6A 95.92(9) . . ?
O5A Zr5A Zr1A 78.97(11) . . ?
O1A Zr5A Zr1A 33.93(10) . . ?
O27A Zr5A Zr1A 116.17(12) . . ?
O25A Zr5A Zr1A 79.25(11) . . ?
O14A Zr5A Zr1A 162.19(12) . . ?
O23A Zr5A Zr1A 110.60(12) . . ?
O3A Zr5A Zr1A 36.05(9) . . ?
O6A Zr5A Zr1A 94.32(9) . . ?
Zr6A Zr5A Zr1A 60.347(15) . . ?
O5A Zr5A Zr4A 78.49(10) . . ?
O1A Zr5A Zr4A 33.34(10) . . ?
O27A Zr5A Zr4A 80.23(12) . . ?
O25A Zr5A Zr4A 115.36(10) . . ?
O14A Zr5A Zr4A 110.34(11) . . ?
O23A Zr5A Zr4A 162.92(11) . . ?
O3A Zr5A Zr4A 94.44(9) . . ?
O6A Zr5A Zr4A 35.61(9) . . ?
Zr6A Zr5A Zr4A 90.621(17) . . ?
Zr1A Zr5A Zr4A 61.550(15) . . ?
O5A Zr5A Zr2A 30.33(10) . . ?
O1A Zr5A Zr2A 85.37(10) . . ?
O27A Zr5A Zr2A 112.74(12) . . ?
O25A Zr5A Zr2A 169.72(11) . . ?
O14A Zr5A Zr2A 72.05(11) . . ?
O23A Zr5A Zr2A 107.27(11) . . ?
O3A Zr5A Zr2A 95.61(9) . . ?
O6A Zr5A Zr2A 40.26(9) . . ?
Zr6A Zr5A Zr2A 59.798(15) . . ?
Zr1A Zr5A Zr2A 90.562(17) . . ?
Zr4A Zr5A Zr2A 59.683(15) . . ?
O5A Zr6A O2A 91.86(14) . . ?
O5A Zr6A O29A 143.39(16) . . ?
O2A Zr6A O29A 88.14(15) . . ?
O5A Zr6A O31A 142.77(16) . . ?
O2A Zr6A O31A 87.30(15) . . ?
O29A Zr6A O31A 73.82(17) . . ?
O5A Zr6A O24A 85.10(15) . . ?
O2A Zr6A O24A 143.44(15) . . ?
O29A Zr6A O24A 115.29(16) . . ?
O31A Zr6A O24A 74.14(16) . . ?
O5A Zr6A O12A 85.73(15) . . ?
O2A Zr6A O12A 143.80(15) . . ?
O29A Zr6A O12A 73.37(17) . . ?
O31A Zr6A O12A 115.61(16) . . ?
O24A Zr6A O12A 72.42(15) . . ?
O5A Zr6A O8A 69.79(14) . . ?
O2A Zr6A O8A 70.39(14) . . ?
O29A Zr6A O8A 75.82(15) . . ?
O31A Zr6A O8A 142.65(15) . . ?
O24A Zr6A O8A 139.92(15) . . ?
O12A Zr6A O8A 74.95(14) . . ?
O5A Zr6A O3A 69.97(14) . . ?
O2A Zr6A O3A 68.94(13) . . ?
O29A Zr6A O3A 141.94(15) . . ?
O31A Zr6A O3A 75.09(15) . . ?
O24A Zr6A O3A 75.87(14) . . ?
O12A Zr6A O3A 141.36(15) . . ?
O8A Zr6A O3A 120.39(13) . . ?
O5A Zr6A Zr2A 30.80(10) . . ?
O2A Zr6A Zr2A 86.67(10) . . ?
O29A Zr6A Zr2A 112.82(12) . . ?
O31A Zr6A Zr2A 170.86(12) . . ?
O24A Zr6A Zr2A 107.14(11) . . ?
O12A Zr6A Zr2A 73.03(11) . . ?
O8A Zr6A Zr2A 39.94(9) . . ?
O3A Zr6A Zr2A 96.30(9) . . ?
O5A Zr6A Zr5A 30.67(10) . . ?
O2A Zr6A Zr5A 86.08(10) . . ?
O29A Zr6A Zr5A 171.31(12) . . ?
O31A Zr6A Zr5A 112.33(12) . . ?
O24A Zr6A Zr5A 72.95(11) . . ?
O12A Zr6A Zr5A 107.96(11) . . ?
O8A Zr6A Zr5A 96.09(10) . . ?
O3A Zr6A Zr5A 40.30(9) . . ?
Zr2A Zr6A Zr5A 60.376(16) . . ?
O5A Zr6A Zr3A 79.15(10) . . ?
O2A Zr6A Zr3A 34.20(10) . . ?
O29A Zr6A Zr3A 80.57(12) . . ?
O31A Zr6A Zr3A 116.50(11) . . ?
O24A Zr6A Zr3A 163.60(11) . . ?
O12A Zr6A Zr3A 110.57(11) . . ?
O8A Zr6A Zr3A 36.19(10) . . ?
O3A Zr6A Zr3A 94.29(9) . . ?
Zr2A Zr6A Zr3A 60.299(15) . . ?
Zr5A Zr6A Zr3A 91.022(17) . . ?
O5A Zr6A Zr1A 78.70(11) . . ?
O2A Zr6A Zr1A 33.23(10) . . ?
O29A Zr6A Zr1A 116.77(12) . . ?
O31A Zr6A Zr1A 80.53(11) . . ?
O24A Zr6A Zr1A 111.22(11) . . ?
O12A Zr6A Zr1A 163.51(11) . . ?
O8A Zr6A Zr1A 94.36(10) . . ?
O3A Zr6A Zr1A 35.73(9) . . ?
Zr2A Zr6A Zr1A 90.679(17) . . ?
Zr5A Zr6A Zr1A 59.972(15) . . ?
Zr3A Zr6A Zr1A 61.315(15) . . ?
O26A Ni1A O28A 90.5(2) . . ?
O26A Ni1A O34A 177.98(19) . . ?
O28A Ni1A O34A 91.54(18) . . ?
O26A Ni1A O33A 90.25(18) . . ?
O28A Ni1A O33A 179.05(18) . . ?
O34A Ni1A O33A 87.74(16) . . ?
O26A Ni1A O1A 99.35(15) . . ?
O28A Ni1A O1A 99.82(17) . . ?
O34A Ni1A O1A 80.54(15) . . ?
O33A Ni1A O1A 80.68(14) . . ?
O26A Ni1A N1A 96.46(19) . . ?
O28A Ni1A N1A 94.9(2) . . ?
O34A Ni1A N1A 83.13(18) . . ?
O33A Ni1A N1A 84.4(2) . . ?
O1A Ni1A N1A 158.24(18) . . ?
O26A Ni1A Zr1A 85.61(13) . . ?
O28A Ni1A Zr1A 140.54(13) . . ?
O34A Ni1A Zr1A 93.00(11) . . ?
O33A Ni1A Zr1A 40.16(10) . . ?
O1A Ni1A Zr1A 42.79(10) . . ?
N1A Ni1A Zr1A 124.56(17) . . ?
O26A Ni1A Zr4A 140.67(12) . . ?
O28A Ni1A Zr4A 89.03(14) . . ?
O34A Ni1A Zr4A 39.65(11) . . ?
O33A Ni1A Zr4A 90.81(10) . . ?
O1A Ni1A Zr4A 42.30(10) . . ?
N1A Ni1A Zr4A 122.77(15) . . ?
Zr1A Ni1A Zr4A 70.57(2) . . ?
O30A Ni2A O36A 179.06(19) . . ?
O30A Ni2A O35A 91.10(19) . . ?
O36A Ni2A O35A 88.00(16) . . ?
O30A Ni2A O32A 90.22(19) . . ?
O36A Ni2A O32A 90.69(17) . . ?
O35A Ni2A O32A 178.57(18) . . ?
O30A Ni2A O2A 99.40(17) . . ?
O36A Ni2A O2A 80.70(15) . . ?
O35A Ni2A O2A 80.33(15) . . ?
O32A Ni2A O2A 98.92(16) . . ?
O30A Ni2A N2A 96.7(2) . . ?
O36A Ni2A N2A 82.9(2) . . ?
O35A Ni2A N2A 84.08(19) . . ?
O32A Ni2A N2A 96.3(2) . . ?
O2A Ni2A N2A 157.7(2) . . ?
O30A Ni2A Zr1A 140.67(14) . . ?
O36A Ni2A Zr1A 39.65(11) . . ?
O35A Ni2A Zr1A 91.17(11) . . ?
O32A Ni2A Zr1A 87.46(13) . . ?
O2A Ni2A Zr1A 42.60(10) . . ?
N2A Ni2A Zr1A 122.58(17) . . ?
O30A Ni2A Zr3A 87.63(14) . . ?
O36A Ni2A Zr3A 91.83(11) . . ?
O35A Ni2A Zr3A 39.39(11) . . ?
O32A Ni2A Zr3A 140.17(13) . . ?
O2A Ni2A Zr3A 42.64(10) . . ?
N2A Ni2A Zr3A 123.45(16) . . ?
Zr1A Ni2A Zr3A 70.08(2) . . ?
O18A Ni3A O16A 88.9(2) . . ?
O18A Ni3A O37A 179.00(19) . . ?
O16A Ni3A O37A 91.6(2) . . ?
O18A Ni3A O38A 91.68(18) . . ?
O16A Ni3A O38A 179.2(2) . . ?
O37A Ni3A O38A 87.81(18) . . ?
O18A Ni3A N3A 94.7(2) . . ?
O16A Ni3A N3A 96.7(2) . . ?
O37A Ni3A N3A 84.42(19) . . ?
O38A Ni3A N3A 82.73(19) . . ?
O18A Ni3A O7A 99.54(17) . . ?
O16A Ni3A O7A 99.16(17) . . ?
O37A Ni3A O7A 81.23(15) . . ?
O38A Ni3A O7A 81.23(15) . . ?
N3A Ni3A O7A 158.82(18) . . ?
O18A Ni3A Zr4A 87.95(14) . . ?
O16A Ni3A Zr4A 140.00(13) . . ?
O37A Ni3A Zr4A 92.21(12) . . ?
O38A Ni3A Zr4A 40.54(11) . . ?
N3A Ni3A Zr4A 123.27(16) . . ?
O7A Ni3A Zr4A 42.46(10) . . ?
O18A Ni3A Zr3A 141.13(14) . . ?
O16A Ni3A Zr3A 87.48(15) . . ?
O37A Ni3A Zr3A 39.77(12) . . ?
O38A Ni3A Zr3A 92.38(12) . . ?
N3A Ni3A Zr3A 124.19(16) . . ?
O7A Ni3A Zr3A 43.27(10) . . ?
Zr4A Ni3A Zr3A 70.90(2) . . ?
O10A C1A O9A 122.9(5) . . ?
O10A C1A C2A 121.5(5) . . ?
O9A C1A C2A 115.3(5) . . ?
C3A C2A C1A 111.2(6) . . ?
C3A C2A C4A 111.5(7) . . ?
C1A C2A C4A 110.8(6) . . ?
C3A C2A H2A 107.8 . . ?
C1A C2A H2A 107.8 . . ?
C4A C2A H2A 107.8 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O12A C5A O11A 125.8(6) . . ?
O12A C5A C6A 117.8(6) . . ?
O11A C5A C6A 116.2(6) . . ?
C7A C6A C5A 111.2(6) . . ?
C7A C6A C8A 111.6(7) . . ?
C5A C6A C8A 108.5(5) . . ?
C7A C6A H6A 108.5 . . ?
C5A C6A H6A 108.5 . . ?
C8A C6A H6A 108.5 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
O13A C9A O14A 124.3(5) . . ?
O13A C9A C10A 110.7(5) . . ?
O14A C9A C10A 124.2(6) . . ?
C11A C10A C12A 117.3(9) . . ?
C11A C10A C9A 107.4(5) . . ?
C12A C10A C9A 123.5(7) . . ?
C11A C10A H10A 101.5 . . ?
C12A C10A H10A 101.5 . . ?
C9A C10A H10A 101.5 . . ?
C10A C11A H11G 109.5 . . ?
C10A C11A H11H 109.5 . . ?
H11G C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O15A C13A O16A 127.6(6) . . ?
O15A C13A C14A 115.5(6) . . ?
O16A C13A C14A 116.9(6) . . ?
C15A C14A C16A 127.4(9) . . ?
C15A C14A C13A 117.8(9) . . ?
C16A C14A C13A 114.6(7) . . ?
C15A C14A H14A 91.8 . . ?
C16A C14A H14A 91.8 . . ?
C13A C14A H14A 91.8 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O18A C17A O17A 126.4(5) . . ?
O18A C17A C18A 117.3(5) . . ?
O17A C17A C18A 116.2(5) . . ?
C17A C18A C20A 117.3(4) . . ?
C17A C18A C19' 111.5(4) . . ?
C20A C18A C19' 125.4(6) . . ?
C17A C18A C19A 107.9(6) . . ?
C20A C18A C19A 118.4(7) . . ?
C19' C18A C19A 64.0(8) . . ?
C17A C18A C20' 106.3(7) . . ?
C20A C18A C20' 79.0(8) . . ?
C19' C18A C20' 109.7(8) . . ?
C19A C18A C20' 48.7(10) . . ?
C17A C18A H18A 101.5 . . ?
C20A C18A H18A 102.1 . . ?
C19' C18A H18A 43.7 . . ?
C19A C18A H18A 107.6 . . ?
C20' C18A H18A 148.0 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18A C19A H19D 109.5 . . ?
H19B C19A H19D 109.5 . . ?
H19C C19A H19D 109.5 . . ?
C18A C19A H19G 91.0 . . ?
H19B C19A H19G 21.0 . . ?
H19C C19A H19G 108.2 . . ?
H19D C19A H19G 127.1 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C20A H20D 109.5 . . ?
H20B C20A H20D 109.5 . . ?
H20C C20A H20D 109.5 . . ?
C18A C19' H18A 38.1 . . ?
C18A C19' H19E 109.4 . . ?
H18A C19' H19E 78.9 . . ?
C18A C19' H19F 110.4 . . ?
H18A C19' H19F 101.0 . . ?
H19E C19' H19F 109.5 . . ?
C18A C19' H19G 108.6 . . ?
H18A C19' H19G 142.6 . . ?
H19E C19' H19G 109.5 . . ?
H19F C19' H19G 109.5 . . ?
C18A C20' H20E 109.5 . . ?
C18A C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18A C20' H20G 109.5 . . ?
H20E C20' H20G 109.5 . . ?
H20F C20' H20G 109.5 . . ?
O20A C21A O19A 125.0(6) . . ?
O20A C21A C22A 118.7(8) . . ?
O19A C21A C22A 116.2(8) . . ?
C24A C22A C21A 113.8(9) . . ?
C24A C22A C23A 116.2(9) . . ?
C21A C22A C23A 114.7(8) . . ?
C24A C22A H22A 103.3 . . ?
C21A C22A H22A 103.3 . . ?
C23A C22A H22A 103.3 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O22A C25A O21A 126.3(7) . . ?
O22A C25A C26A 120.2(7) . . ?
O21A C25A C26A 113.5(7) . . ?
C28A C26A C27A 120.1(10) . . ?
C28A C26A C25A 115.9(8) . . ?
C27A C26A C25A 107.0(8) . . ?
C28A C26A H26A 104.0 . . ?
C27A C26A H26A 104.0 . . ?
C25A C26A H26A 104.0 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28G 109.5 . . ?
C26A C28A H28H 109.5 . . ?
H28G C28A H28H 109.5 . . ?
C26A C28A H28I 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
O24A C29A O23A 126.7(6) . . ?
O24A C29A C30A 117.9(6) . . ?
O23A C29A C30A 115.3(6) . . ?
C32A C30A C31A 130.1(9) . . ?
C32A C30A C29A 116.2(7) . . ?
C31A C30A C29A 110.7(6) . . ?
C32A C30A H30A 95.6 . . ?
C31A C30A H30A 95.6 . . ?
C29A C30A H30A 95.6 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
O25A C33A O26A 124.6(5) . . ?
O25A C33A C34A 120.5(5) . . ?
O26A C33A C34A 114.9(6) . . ?
C36A C34A C35A 118.8(7) . . ?
C36A C34A C33A 111.9(7) . . ?
C35A C34A C33A 110.6(6) . . ?
C36A C34A H34A 104.7 . . ?
C35A C34A H34A 104.7 . . ?
C33A C34A H34A 104.7 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O28A C37A O27A 124.5(6) . . ?
O28A C37A C38A 118.1(6) . . ?
O27A C37A C38A 117.2(6) . . ?
C39A C38A C37A 115.6(6) . . ?
C39A C38A C40A 107.7(7) . . ?
C37A C38A C40A 107.8(6) . . ?
C39A C38A H38A 108.5 . . ?
C37A C38A H38A 108.5 . . ?
C40A C38A H38A 108.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O29A C41A O30A 127.0(6) . . ?
O29A C41A C42A 113.6(6) . . ?
O30A C41A C42A 119.3(6) . . ?
C44A C42A C43A 104.9(10) . . ?
C44A C42A C41A 111.2(8) . . ?
C43A C42A C41A 108.1(6) . . ?
C44A C42A H42A 110.8 . . ?
C43A C42A H42A 110.8 . . ?
C41A C42A H42A 110.8 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O31A C45A O32A 124.7(5) . . ?
O31A C45A C46A 118.9(5) . . ?
O32A C45A C46A 116.2(5) . . ?
C47A C46A C48A 110.6(6) . . ?
C47A C46A C45A 112.5(5) . . ?
C48A C46A C45A 111.1(6) . . ?
C47A C46A H46A 107.4 . . ?
C48A C46A H46A 107.4 . . ?
C45A C46A H46A 107.4 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46A C48A H48A 109.5 . . ?
C46A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N1A C49A C50A 109.9(5) . . ?
N1A C49A H49C 109.7 . . ?
C50A C49A H49C 109.7 . . ?
N1A C49A H49D 109.7 . . ?
C50A C49A H49D 109.7 . . ?
H49C C49A H49D 108.2 . . ?
O33A C50A C49A 109.1(5) . . ?
O33A C50A H50A 109.9 . . ?
C49A C50A H50A 109.9 . . ?
O33A C50A H50B 109.9 . . ?
C49A C50A H50B 109.9 . . ?
H50A C50A H50B 108.3 . . ?
N1A C51A C52A 112.6(5) . . ?
N1A C51A H51C 109.1 . . ?
C52A C51A H51C 109.1 . . ?
N1A C51A H51D 109.1 . . ?
C52A C51A H51D 109.1 . . ?
H51C C51A H51D 107.8 . . ?
O34A C52A C51A 110.9(5) . . ?
O34A C52A H52A 109.5 . . ?
C51A C52A H52A 109.5 . . ?
O34A C52A H52B 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 108.0 . . ?
N1A C53A C54A 115.7(6) . . ?
N1A C53A H53A 108.4 . . ?
C54A C53A H53A 108.4 . . ?
N1A C53A H53B 108.4 . . ?
C54A C53A H53B 108.4 . . ?
H53A C53A H53B 107.4 . . ?
C55A C54A C53A 111.0(6) . . ?
C55A C54A H54A 109.4 . . ?
C53A C54A H54A 109.4 . . ?
C55A C54A H54B 109.4 . . ?
C53A C54A H54B 109.4 . . ?
H54A C54A H54B 108.0 . . ?
C54A C55A C56A 108.8(7) . . ?
C54A C55A H55A 109.9 . . ?
C56A C55A H55A 109.9 . . ?
C54A C55A H55B 109.9 . . ?
C56A C55A H55B 109.9 . . ?
H55A C55A H55B 108.3 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N2A C57A C58A 112.4(6) . . ?
N2A C57A H57E 109.1 . . ?
C58A C57A H57E 109.1 . . ?
N2A C57A H57F 109.1 . . ?
C58A C57A H57F 109.1 . . ?
H57E C57A H57F 107.9 . . ?
O35A C58A C57A 111.0(6) . . ?
O35A C58A H58E 109.4 . . ?
C57A C58A H58E 109.4 . . ?
O35A C58A H58F 109.4 . . ?
C57A C58A H58F 109.4 . . ?
H58E C58A H58F 108.0 . . ?
N2A C59A C60A 113.7(6) . . ?
N2A C59A H59E 108.8 . . ?
C60A C59A H59E 108.8 . . ?
N2A C59A H59F 108.8 . . ?
C60A C59A H59F 108.8 . . ?
H59E C59A H59F 107.7 . . ?
O36A C60A C59A 112.3(6) . . ?
O36A C60A H60C 109.1 . . ?
C59A C60A H60C 109.1 . . ?
O36A C60A H60D 109.1 . . ?
C59A C60A H60D 109.1 . . ?
H60C C60A H60D 107.9 . . ?
N2A C61A C62A 120.1(6) . . ?
N2A C61A H61A 107.3 . . ?
C62A C61A H61A 107.3 . . ?
N2A C61A H61B 107.3 . . ?
C62A C61A H61B 107.3 . . ?
H61A C61A H61B 106.9 . . ?
C63A C62A C61A 113.3(7) . . ?
C63A C62A H62E 108.9 . . ?
C61A C62A H62E 108.9 . . ?
C63A C62A H62F 108.9 . . ?
C61A C62A H62F 108.9 . . ?
H62E C62A H62F 107.7 . . ?
C64A C63A C62A 114.3(8) . . ?
C64A C63A H63C 108.7 . . ?
C62A C63A H63C 108.7 . . ?
C64A C63A H63D 108.7 . . ?
C62A C63A H63D 108.7 . . ?
H63C C63A H63D 107.6 . . ?
C63A C64A H64G 109.5 . . ?
C63A C64A H64H 109.5 . . ?
H64G C64A H64H 109.5 . . ?
C63A C64A H64I 109.5 . . ?
H64G C64A H64I 109.5 . . ?
H64H C64A H64I 109.5 . . ?
C66A C65A N3A 121.9(8) . . ?
C66A C65A H65E 106.9 . . ?
N3A C65A H65E 106.9 . . ?
C66A C65A H65F 106.9 . . ?
N3A C65A H65F 106.9 . . ?
H65E C65A H65F 106.7 . . ?
C65A C66A O37A 117.6(7) . . ?
C65A C66A H66A 107.9 . . ?
O37A C66A H66A 107.9 . . ?
C65A C66A H66B 107.9 . . ?
O37A C66A H66B 107.9 . . ?
H66A C66A H66B 107.2 . . ?
C68A C67A N3A 121.3(7) . . ?
C68A C67A H67E 107.0 . . ?
N3A C67A H67E 107.0 . . ?
C68A C67A H67F 107.0 . . ?
N3A C67A H67F 107.0 . . ?
H67E C67A H67F 106.7 . . ?
O38A C68A C67A 115.5(6) . . ?
O38A C68A H68A 108.4 . . ?
C67A C68A H68A 108.4 . . ?
O38A C68A H68B 108.4 . . ?
C67A C68A H68B 108.4 . . ?
H68A C68A H68B 107.5 . . ?
C70A C69A N3A 123.6(8) . . ?
C70A C69A H69E 106.4 . . ?
N3A C69A H69E 106.4 . . ?
C70A C69A H69F 106.4 . . ?
N3A C69A H69F 106.4 . . ?
H69E C69A H69F 106.5 . . ?
C69A C70A C71A 113.8(9) . . ?
C69A C70A H70E 108.8 . . ?
C71A C70A H70E 108.8 . . ?
C69A C70A H70F 108.8 . . ?
C71A C70A H70F 108.8 . . ?
H70E C70A H70F 107.7 . . ?
C70A C71A C72A 110.2(10) . . ?
C70A C71A H71E 109.6 . . ?
C72A C71A H71E 109.6 . . ?
C70A C71A H71F 109.6 . . ?
C72A C71A H71F 109.6 . . ?
H71E C71A H71F 108.1 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C53A N1A C49A 112.6(6) . . ?
C53A N1A C51A 112.1(6) . . ?
C49A N1A C51A 111.6(5) . . ?
C53A N1A Ni1A 112.3(4) . . ?
C49A N1A Ni1A 105.8(4) . . ?
C51A N1A Ni1A 101.7(4) . . ?
C61A N2A C57A 116.5(6) . . ?
C61A N2A C59A 111.1(5) . . ?
C57A N2A C59A 107.9(6) . . ?
C61A N2A Ni2A 111.4(4) . . ?
C57A N2A Ni2A 105.6(4) . . ?
C59A N2A Ni2A 103.3(4) . . ?
C67A N3A C65A 116.1(10) . . ?
C67A N3A C69A 112.0(7) . . ?
C65A N3A C69A 106.9(7) . . ?
C67A N3A Ni3A 104.7(4) . . ?
C65A N3A Ni3A 103.7(5) . . ?
C69A N3A Ni3A 113.3(5) . . ?
Ni1A O1A Zr5A 118.70(17) . . ?
Ni1A O1A Zr4A 97.11(14) . . ?
Zr5A O1A Zr4A 113.81(16) . . ?
Ni1A O1A Zr1A 96.46(14) . . ?
Zr5A O1A Zr1A 112.86(16) . . ?
Zr4A O1A Zr1A 116.04(16) . . ?
Ni2A O2A Zr6A 119.44(17) . . ?
Ni2A O2A Zr1A 96.70(15) . . ?
Zr6A O2A Zr1A 114.41(16) . . ?
Ni2A O2A Zr3A 96.93(15) . . ?
Zr6A O2A Zr3A 112.75(16) . . ?
Zr1A O2A Zr3A 114.69(16) . . ?
Zr1A O3A Zr6A 105.54(14) . . ?
Zr1A O3A Zr5A 104.71(14) . . ?
Zr6A O3A Zr5A 99.56(14) . . ?
Zr1A O3A H3K 115.1 . . ?
Zr6A O3A H3K 115.1 . . ?
Zr5A O3A H3K 115.1 . . ?
Zr1A O4A Zr3A 103.09(14) . . ?
Zr1A O4A Zr4A 103.51(14) . . ?
Zr3A O4A Zr4A 103.21(14) . . ?
Zr1A O4A H4K 115.1 . . ?
Zr3A O4A H4K 115.2 . . ?
Zr4A O4A H4K 115.1 . . ?
Zr6A O5A Zr5A 118.77(18) . . ?
Zr6A O5A Zr2A 118.56(18) . . ?
Zr5A O5A Zr2A 119.39(18) . . ?
Zr4A O6A Zr5A 105.32(14) . . ?
Zr4A O6A Zr2A 104.37(15) . . ?
Zr5A O6A Zr2A 99.64(13) . . ?
Zr4A O6A H6M 115.2 . . ?
Zr5A O6A H6M 115.2 . . ?
Zr2A O6A H6M 115.2 . . ?
Ni3A O7A Zr2A 119.30(17) . . ?
Ni3A O7A Zr4A 96.21(15) . . ?
Zr2A O7A Zr4A 114.10(17) . . ?
Ni3A O7A Zr3A 95.33(15) . . ?
Zr2A O7A Zr3A 113.59(16) . . ?
Zr4A O7A Zr3A 116.03(17) . . ?
Zr3A O8A Zr6A 104.99(15) . . ?
Zr3A O8A Zr2A 105.22(15) . . ?
Zr6A O8A Zr2A 100.36(14) . . ?
Zr3A O8A H8K 114.9 . . ?
Zr6A O8A H8K 114.9 . . ?
Zr2A O8A H8K 114.9 . . ?
C1A O9A Zr1A 141.6(4) . . ?
C5A O11A Zr2A 134.4(4) . . ?
C5A O12A Zr6A 133.8(4) . . ?
C9A O13A Zr2A 135.6(4) . . ?
C9A O14A Zr5A 135.2(4) . . ?
C13A O15A Zr2A 142.6(4) . . ?
C13A O16A Ni3A 126.9(5) . . ?
C17A O17A Zr2A 142.1(4) . . ?
C17A O18A Ni3A 128.4(4) . . ?
C21A O19A Zr3A 140.7(5) . . ?
C25A O21A Zr4A 141.6(5) . . ?
C29A O23A Zr5A 133.4(4) . . ?
C29A O24A Zr6A 134.3(4) . . ?
C33A O25A Zr5A 144.9(4) . . ?
C33A O26A Ni1A 128.0(4) . . ?
C37A O27A Zr5A 144.2(4) . . ?
C37A O28A Ni1A 128.6(4) . . ?
C41A O29A Zr6A 142.3(4) . . ?
C41A O30A Ni2A 127.4(4) . . ?
C45A O31A Zr6A 145.0(4) . . ?
C45A O32A Ni2A 127.7(4) . . ?
C50A O33A Ni1A 105.0(4) . . ?
C50A O33A Zr1A 143.2(4) . . ?
Ni1A O33A Zr1A 99.83(16) . . ?
C52A O34A Ni1A 113.4(3) . . ?
C52A O34A Zr4A 143.9(4) . . ?
Ni1A O34A Zr4A 101.08(16) . . ?
C58A O35A Ni2A 107.3(4) . . ?
C58A O35A Zr3A 145.1(4) . . ?
Ni2A O35A Zr3A 101.41(17) . . ?
C60A O36A Ni2A 113.1(4) . . ?
C60A O36A Zr1A 144.2(4) . . ?
Ni2A O36A Zr1A 101.04(17) . . ?
C66A O37A Ni3A 108.7(4) . . ?
C66A O37A Zr3A 146.6(4) . . ?
Ni3A O37A Zr3A 100.85(18) . . ?
C68A O38A Ni3A 109.7(4) . . ?
C68A O38A Zr4A 143.1(4) . . ?
Ni3A O38A Zr4A 99.37(16) . . ?
O33B Zr1B O35B 93.00(16) . . ?
O33B Zr1B O9B 82.01(17) . . ?
O35B Zr1B O9B 81.77(17) . . ?
O33B Zr1B O2B 155.19(15) . . ?
O35B Zr1B O2B 77.99(15) . . ?
O9B Zr1B O2B 118.77(16) . . ?
O33B Zr1B O3B 128.25(15) . . ?
O35B Zr1B O3B 131.27(15) . . ?
O9B Zr1B O3B 80.16(15) . . ?
O2B Zr1B O3B 72.09(14) . . ?
O33B Zr1B O1B 78.52(15) . . ?
O35B Zr1B O1B 152.13(16) . . ?
O9B Zr1B O1B 122.45(16) . . ?
O2B Zr1B O1B 98.63(14) . . ?
O3B Zr1B O1B 71.34(14) . . ?
O33B Zr1B O4B 85.18(15) . . ?
O35B Zr1B O4B 82.42(15) . . ?
O9B Zr1B O4B 159.04(15) . . ?
O2B Zr1B O4B 70.84(13) . . ?
O3B Zr1B O4B 120.74(13) . . ?
O1B Zr1B O4B 70.53(14) . . ?
O33B Zr1B Ni1B 39.23(11) . . ?
O35B Zr1B Ni1B 130.83(12) . . ?
O9B Zr1B Ni1B 97.64(13) . . ?
O2B Zr1B Ni1B 138.01(10) . . ?
O3B Zr1B Ni1B 96.31(10) . . ?
O1B Zr1B Ni1B 40.70(10) . . ?
O4B Zr1B Ni1B 82.50(9) . . ?
O33B Zr1B Ni2B 131.70(11) . . ?
O35B Zr1B Ni2B 39.16(12) . . ?
O9B Zr1B Ni2B 93.79(13) . . ?
O2B Zr1B Ni2B 40.81(10) . . ?
O3B Zr1B Ni2B 97.72(10) . . ?
O1B Zr1B Ni2B 137.95(10) . . ?
O4B Zr1B Ni2B 82.45(9) . . ?
Ni1B Zr1B Ni2B 163.22(3) . . ?
O33B Zr1B Zr5B 163.23(11) . . ?
O35B Zr1B Zr5B 103.58(12) . . ?
O9B Zr1B Zr5B 102.62(12) . . ?
O2B Zr1B Zr5B 32.86(10) . . ?
O3B Zr1B Zr5B 39.23(10) . . ?
O1B Zr1B Zr5B 85.52(10) . . ?
O4B Zr1B Zr5B 94.40(9) . . ?
Ni1B Zr1B Zr5B 124.05(2) . . ?
Ni2B Zr1B Zr5B 64.593(19) . . ?
O33B Zr1B Zr6B 103.38(11) . . ?
O35B Zr1B Zr6B 162.79(12) . . ?
O9B Zr1B Zr6B 105.42(12) . . ?
O2B Zr1B Zr6B 84.89(10) . . ?
O3B Zr1B Zr6B 38.60(9) . . ?
O1B Zr1B Zr6B 32.76(10) . . ?
O4B Zr1B Zr6B 93.62(9) . . ?
Ni1B Zr1B Zr6B 64.59(2) . . ?
Ni2B Zr1B Zr6B 123.82(2) . . ?
Zr5B Zr1B Zr6B 59.874(15) . . ?
O33B Zr1B Zr3B 79.62(12) . . ?
O35B Zr1B Zr3B 120.48(12) . . ?
O9B Zr1B Zr3B 151.65(13) . . ?
O2B Zr1B Zr3B 85.13(9) . . ?
O3B Zr1B Zr3B 94.54(9) . . ?
O1B Zr1B Zr3B 32.17(10) . . ?
O4B Zr1B Zr3B 38.37(9) . . ?
Ni1B Zr1B Zr3B 54.98(2) . . ?
Ni2B Zr1B Zr3B 114.55(2) . . ?
Zr5B Zr1B Zr3B 89.633(18) . . ?
Zr6B Zr1B Zr3B 58.851(16) . . ?
O5B Zr2B O7B 91.05(14) . . ?
O5B Zr2B O15B 143.05(16) . . ?
O7B Zr2B O15B 87.82(15) . . ?
O5B Zr2B O17B 142.52(17) . . ?
O7B Zr2B O17B 87.64(16) . . ?
O15B Zr2B O17B 74.36(18) . . ?
O5B Zr2B O13B 84.86(15) . . ?
O7B Zr2B O13B 143.72(15) . . ?
O15B Zr2B O13B 74.79(16) . . ?
O17B Zr2B O13B 116.70(17) . . ?
O5B Zr2B O11B 84.70(15) . . ?
O7B Zr2B O11B 142.83(15) . . ?
O15B Zr2B O11B 116.89(17) . . ?
O17B Zr2B O11B 74.35(16) . . ?
O13B Zr2B O11B 72.76(16) . . ?
O5B Zr2B O8B 69.51(14) . . ?
O7B Zr2B O8B 69.50(14) . . ?
O15B Zr2B O8B 142.34(15) . . ?
O17B Zr2B O8B 75.03(16) . . ?
O13B Zr2B O8B 139.83(15) . . ?
O11B Zr2B O8B 74.47(15) . . ?
O5B Zr2B O6B 69.69(14) . . ?
O7B Zr2B O6B 69.70(13) . . ?
O15B Zr2B O6B 75.37(15) . . ?
O17B Zr2B O6B 142.58(16) . . ?
O13B Zr2B O6B 75.13(14) . . ?
O11B Zr2B O6B 140.31(15) . . ?
O8B Zr2B O6B 120.33(14) . . ?
O5B Zr2B Zr6B 30.65(10) . . ?
O7B Zr2B Zr6B 85.55(10) . . ?
O15B Zr2B Zr6B 170.53(12) . . ?
O17B Zr2B Zr6B 112.06(13) . . ?
O13B Zr2B Zr6B 106.99(11) . . ?
O11B Zr2B Zr6B 72.21(12) . . ?
O8B Zr2B Zr6B 39.78(10) . . ?
O6B Zr2B Zr6B 95.95(10) . . ?
O5B Zr2B Zr4B 79.08(10) . . ?
O7B Zr2B Zr4B 33.71(10) . . ?
O15B Zr2B Zr4B 79.75(12) . . ?
O17B Zr2B Zr4B 116.21(12) . . ?
O13B Zr2B Zr4B 110.64(11) . . ?
O11B Zr2B Zr4B 162.94(12) . . ?
O8B Zr2B Zr4B 94.74(10) . . ?
O6B Zr2B Zr4B 35.99(9) . . ?
Zr6B Zr2B Zr4B 91.007(18) . . ?
O5B Zr2B Zr5B 30.50(10) . . ?
O7B Zr2B Zr5B 85.70(10) . . ?
O15B Zr2B Zr5B 112.74(12) . . ?
O17B Zr2B Zr5B 170.03(13) . . ?
O13B Zr2B Zr5B 72.71(11) . . ?
O11B Zr2B Zr5B 106.96(11) . . ?
O8B Zr2B Zr5B 95.66(10) . . ?
O6B Zr2B Zr5B 40.10(10) . . ?
Zr6B Zr2B Zr5B 60.031(16) . . ?
Zr4B Zr2B Zr5B 60.221(15) . . ?
O5B Zr2B Zr3B 78.58(10) . . ?
O7B Zr2B Zr3B 33.52(10) . . ?
O15B Zr2B Zr3B 116.40(12) . . ?
O17B Zr2B Zr3B 79.93(13) . . ?
O13B Zr2B Zr3B 162.77(11) . . ?
O11B Zr2B Zr3B 110.02(12) . . ?
O8B Zr2B Zr3B 35.98(10) . . ?
O6B Zr2B Zr3B 94.46(9) . . ?
Zr6B Zr2B Zr3B 59.751(16) . . ?
Zr4B Zr2B Zr3B 61.682(16) . . ?
Zr5B Zr2B Zr3B 90.445(18) . . ?
O38B Zr3B O34B 92.99(17) . . ?
O38B Zr3B O19B 82.42(18) . . ?
O34B Zr3B O19B 81.3(2) . . ?
O38B Zr3B O1B 155.19(16) . . ?
O34B Zr3B O1B 78.61(16) . . ?
O19B Zr3B O1B 118.65(18) . . ?
O38B Zr3B O7B 78.21(15) . . ?
O34B Zr3B O7B 152.69(16) . . ?
O19B Zr3B O7B 122.23(18) . . ?
O1B Zr3B O7B 98.57(14) . . ?
O38B Zr3B O8B 128.14(16) . . ?
O34B Zr3B O8B 130.87(17) . . ?
O19B Zr3B O8B 79.41(17) . . ?
O1B Zr3B O8B 72.09(15) . . ?
O7B Zr3B O8B 71.72(15) . . ?
O38B Zr3B O4B 84.90(15) . . ?
O34B Zr3B O4B 83.45(16) . . ?
O19B Zr3B O4B 159.59(17) . . ?
O1B Zr3B O4B 71.06(13) . . ?
O7B Zr3B O4B 70.16(13) . . ?
O8B Zr3B O4B 120.96(14) . . ?
O38B Zr3B Ni1B 132.05(12) . . ?
O34B Zr3B Ni1B 39.76(13) . . ?
O19B Zr3B Ni1B 94.39(15) . . ?
O1B Zr3B Ni1B 40.51(10) . . ?
O7B Zr3B Ni1B 137.47(10) . . ?
O8B Zr3B Ni1B 97.60(11) . . ?
O4B Zr3B Ni1B 82.34(9) . . ?
O38B Zr3B Ni3B 38.84(12) . . ?
O34B Zr3B Ni3B 130.50(13) . . ?
O19B Zr3B Ni3B 97.90(15) . . ?
O1B Zr3B Ni3B 137.82(10) . . ?
O7B Zr3B Ni3B 40.67(10) . . ?
O8B Zr3B Ni3B 96.78(11) . . ?
O4B Zr3B Ni3B 81.83(9) . . ?
Ni1B Zr3B Ni3B 162.56(3) . . ?
O38B Zr3B Zr6B 162.38(12) . . ?
O34B Zr3B Zr6B 104.45(13) . . ?
O19B Zr3B Zr6B 102.49(14) . . ?
O1B Zr3B Zr6B 33.14(10) . . ?
O7B Zr3B Zr6B 84.97(10) . . ?
O8B Zr3B Zr6B 38.95(10) . . ?
O4B Zr3B Zr6B 94.39(9) . . ?
Ni1B Zr3B Zr6B 64.98(2) . . ?
Ni3B Zr3B Zr6B 123.59(2) . . ?
O38B Zr3B Zr2B 102.65(12) . . ?
O34B Zr3B Zr2B 163.84(13) . . ?
O19B Zr3B Zr2B 104.54(14) . . ?
O1B Zr3B Zr2B 85.42(10) . . ?
O7B Zr3B Zr2B 32.76(10) . . ?
O8B Zr3B Zr2B 38.96(11) . . ?
O4B Zr3B Zr2B 93.78(9) . . ?
Ni1B Zr3B Zr2B 124.13(2) . . ?
Ni3B Zr3B Zr2B 64.34(2) . . ?
Zr6B Zr3B Zr2B 59.782(16) . . ?
O38B Zr3B Zr1B 122.90(12) . . ?
O34B Zr3B Zr1B 78.68(13) . . ?
O19B Zr3B Zr1B 148.22(15) . . ?
O1B Zr3B Zr1B 32.80(10) . . ?
O7B Zr3B Zr1B 84.53(10) . . ?
O8B Zr3B Zr1B 95.42(10) . . ?
O4B Zr3B Zr1B 38.26(9) . . ?
Ni1B Zr3B Zr1B 54.89(2) . . ?
Ni3B Zr3B Zr1B 113.87(2) . . ?
Zr6B Zr3B Zr1B 59.760(15) . . ?
Zr2B Zr3B Zr1B 89.268(17) . . ?
O36B Zr4B O37B 92.30(16) . . ?
O36B Zr4B O21B 81.12(17) . . ?
O37B Zr4B O21B 81.80(16) . . ?
O36B Zr4B O7B 155.08(16) . . ?
O37B Zr4B O7B 79.33(14) . . ?
O21B Zr4B O7B 120.18(16) . . ?
O36B Zr4B O6B 127.52(16) . . ?
O37B Zr4B O6B 132.22(15) . . ?
O21B Zr4B O6B 80.11(16) . . ?
O7B Zr4B O6B 72.58(14) . . ?
O36B Zr4B O2B 78.46(15) . . ?
O37B Zr4B O2B 151.43(15) . . ?
O21B Zr4B O2B 122.51(16) . . ?
O7B Zr4B O2B 97.71(14) . . ?
O6B Zr4B O2B 71.62(14) . . ?
O36B Zr4B O4B 85.71(15) . . ?
O37B Zr4B O4B 82.45(14) . . ?
O21B Zr4B O4B 158.98(15) . . ?
O7B Zr4B O4B 70.03(13) . . ?
O6B Zr4B O4B 120.88(14) . . ?
O2B Zr4B O4B 70.04(13) . . ?
O36B Zr4B Ni3B 132.16(12) . . ?
O37B Zr4B Ni3B 40.31(11) . . ?
O21B Zr4B Ni3B 94.52(12) . . ?
O7B Zr4B Ni3B 41.19(10) . . ?
O6B Zr4B Ni3B 97.89(10) . . ?
O2B Zr4B Ni3B 137.42(10) . . ?
O4B Zr4B Ni3B 82.26(9) . . ?
O36B Zr4B Ni2B 38.67(11) . . ?
O37B Zr4B Ni2B 129.49(11) . . ?
O21B Zr4B Ni2B 97.01(12) . . ?
O7B Zr4B Ni2B 137.45(10) . . ?
O6B Zr4B Ni2B 96.47(10) . . ?
O2B Zr4B Ni2B 41.14(10) . . ?
O4B Zr4B Ni2B 82.46(9) . . ?
Ni3B Zr4B Ni2B 162.92(3) . . ?
O36B Zr4B Zr2B 162.60(11) . . ?
O37B Zr4B Zr2B 104.91(11) . . ?
O21B Zr4B Zr2B 103.49(12) . . ?
O7B Zr4B Zr2B 33.04(10) . . ?
O6B Zr4B Zr2B 39.54(10) . . ?
O2B Zr4B Zr2B 85.07(10) . . ?
O4B Zr4B Zr2B 93.95(9) . . ?
Ni3B Zr4B Zr2B 64.757(19) . . ?
Ni2B Zr4B Zr2B 124.01(2) . . ?
O36B Zr4B Zr5B 102.58(11) . . ?
O37B Zr4B Zr5B 164.28(11) . . ?
O21B Zr4B Zr5B 105.23(12) . . ?
O7B Zr4B Zr5B 85.02(10) . . ?
O6B Zr4B Zr5B 38.95(10) . . ?
O2B Zr4B Zr5B 32.67(10) . . ?
O4B Zr4B Zr5B 93.55(9) . . ?
Ni3B Zr4B Zr5B 124.19(2) . . ?
Ni2B Zr4B Zr5B 64.434(18) . . ?
Zr2B Zr4B Zr5B 60.051(15) . . ?
O36B Zr4B Zr1B 79.64(12) . . ?
O37B Zr4B Zr1B 120.16(11) . . ?
O21B Zr4B Zr1B 151.17(12) . . ?
O7B Zr4B Zr1B 84.38(10) . . ?
O6B Zr4B Zr1B 94.92(11) . . ?
O2B Zr4B Zr1B 31.89(10) . . ?
O4B Zr4B Zr1B 38.15(9) . . ?
Ni3B Zr4B Zr1B 114.31(2) . . ?
Ni2B Zr4B Zr1B 55.055(19) . . ?
Zr2B Zr4B Zr1B 89.345(17) . . ?
Zr5B Zr4B Zr1B 58.945(15) . . ?
O5B Zr5B O2B 91.12(14) . . ?
O5B Zr5B O23B 142.34(16) . . ?
O2B Zr5B O23B 87.52(15) . . ?
O5B Zr5B O25B 142.47(16) . . ?
O2B Zr5B O25B 86.66(14) . . ?
O23B Zr5B O25B 75.04(17) . . ?
O5B Zr5B O14B 84.27(15) . . ?
O2B Zr5B O14B 143.23(15) . . ?
O23B Zr5B O14B 74.91(16) . . ?
O25B Zr5B O14B 118.26(16) . . ?
O5B Zr5B O27B 85.45(15) . . ?
O2B Zr5B O27B 143.23(15) . . ?
O23B Zr5B O27B 116.64(16) . . ?
O25B Zr5B O27B 74.66(15) . . ?
O14B Zr5B O27B 72.88(16) . . ?
O5B Zr5B O3B 69.60(14) . . ?
O2B Zr5B O3B 69.60(13) . . ?
O23B Zr5B O3B 142.69(15) . . ?
O25B Zr5B O3B 74.59(15) . . ?
O14B Zr5B O3B 139.75(14) . . ?
O27B Zr5B O3B 74.95(15) . . ?
O5B Zr5B O6B 69.47(14) . . ?
O2B Zr5B O6B 69.34(13) . . ?
O23B Zr5B O6B 74.93(15) . . ?
O25B Zr5B O6B 142.01(14) . . ?
O14B Zr5B O6B 74.94(14) . . ?
O27B Zr5B O6B 140.76(14) . . ?
O3B Zr5B O6B 119.98(13) . . ?
O5B Zr5B Zr1B 79.15(10) . . ?
O2B Zr5B Zr1B 33.44(10) . . ?
O23B Zr5B Zr1B 115.97(11) . . ?
O25B Zr5B Zr1B 78.61(12) . . ?
O14B Zr5B Zr1B 162.65(11) . . ?
O27B Zr5B Zr1B 110.54(12) . . ?
O3B Zr5B Zr1B 36.16(9) . . ?
O6B Zr5B Zr1B 94.29(9) . . ?
O5B Zr5B Zr6B 30.65(10) . . ?
O2B Zr5B Zr6B 85.85(10) . . ?
O23B Zr5B Zr6B 170.04(12) . . ?
O25B Zr5B Zr6B 111.92(12) . . ?
O14B Zr5B Zr6B 106.43(11) . . ?
O27B Zr5B Zr6B 72.80(11) . . ?
O3B Zr5B Zr6B 39.92(9) . . ?
O6B Zr5B Zr6B 95.75(9) . . ?
Zr1B Zr5B Zr6B 60.425(16) . . ?
O5B Zr5B Zr2B 30.12(10) . . ?
O2B Zr5B Zr2B 85.62(10) . . ?
O23B Zr5B Zr2B 112.41(12) . . ?
O25B Zr5B Zr2B 168.99(12) . . ?
O14B Zr5B Zr2B 72.30(11) . . ?
O27B Zr5B Zr2B 107.42(10) . . ?
O3B Zr5B Zr2B 95.33(9) . . ?
O6B Zr5B Zr2B 40.25(9) . . ?
Zr1B Zr5B Zr2B 90.650(18) . . ?
Zr6B Zr5B Zr2B 59.677(16) . . ?
O5B Zr5B Zr4B 78.38(10) . . ?
O2B Zr5B Zr4B 33.75(10) . . ?
O23B Zr5B Zr4B 79.87(11) . . ?
O25B Zr5B Zr4B 115.76(10) . . ?
O14B Zr5B Zr4B 110.17(11) . . ?
O27B Zr5B Zr4B 163.03(11) . . ?
O3B Zr5B Zr4B 94.37(9) . . ?
O6B Zr5B Zr4B 35.59(9) . . ?
Zr1B Zr5B Zr4B 61.524(15) . . ?
Zr6B Zr5B Zr4B 90.509(18) . . ?
Zr2B Zr5B Zr4B 59.728(15) . . ?
O5B Zr6B O1B 91.88(14) . . ?
O5B Zr6B O31B 143.29(16) . . ?
O1B Zr6B O31B 87.72(15) . . ?
O5B Zr6B O28B 84.31(15) . . ?
O1B Zr6B O28B 143.83(15) . . ?
O31B Zr6B O28B 74.95(17) . . ?
O5B Zr6B O29B 143.28(17) . . ?
O1B Zr6B O29B 87.06(16) . . ?
O31B Zr6B O29B 73.39(18) . . ?
O28B Zr6B O29B 116.71(17) . . ?
O5B Zr6B O12B 85.40(16) . . ?
O1B Zr6B O12B 142.98(16) . . ?
O31B Zr6B O12B 115.69(17) . . ?
O28B Zr6B O12B 72.71(16) . . ?
O29B Zr6B O12B 74.10(17) . . ?
O5B Zr6B O8B 69.80(14) . . ?
O1B Zr6B O8B 69.98(14) . . ?
O31B Zr6B O8B 142.32(16) . . ?
O28B Zr6B O8B 139.42(15) . . ?
O29B Zr6B O8B 75.44(17) . . ?
O12B Zr6B O8B 74.50(16) . . ?
O5B Zr6B O3B 69.87(14) . . ?
O1B Zr6B O3B 69.52(13) . . ?
O31B Zr6B O3B 75.70(15) . . ?
O28B Zr6B O3B 75.46(14) . . ?
O29B Zr6B O3B 141.67(16) . . ?
O12B Zr6B O3B 141.24(15) . . ?
O8B Zr6B O3B 120.44(14) . . ?
O5B Zr6B Zr3B 79.13(10) . . ?
O1B Zr6B Zr3B 33.63(10) . . ?
O31B Zr6B Zr3B 116.40(12) . . ?
O28B Zr6B Zr3B 162.77(11) . . ?
O29B Zr6B Zr3B 79.95(13) . . ?
O12B Zr6B Zr3B 110.32(12) . . ?
O8B Zr6B Zr3B 36.35(10) . . ?
O3B Zr6B Zr3B 94.24(9) . . ?
O5B Zr6B Zr2B 30.50(10) . . ?
O1B Zr6B Zr2B 86.45(10) . . ?
O31B Zr6B Zr2B 171.11(12) . . ?
O28B Zr6B Zr2B 106.24(12) . . ?
O29B Zr6B Zr2B 112.96(14) . . ?
O12B Zr6B Zr2B 72.73(12) . . ?
O8B Zr6B Zr2B 40.22(10) . . ?
O3B Zr6B Zr2B 95.95(9) . . ?
Zr3B Zr6B Zr2B 60.467(16) . . ?
O5B Zr6B Zr5B 30.89(10) . . ?
O1B Zr6B Zr5B 86.29(10) . . ?
O31B Zr6B Zr5B 112.64(12) . . ?
O28B Zr6B Zr5B 72.18(11) . . ?
O29B Zr6B Zr5B 170.81(13) . . ?
O12B Zr6B Zr5B 107.93(12) . . ?
O8B Zr6B Zr5B 96.30(10) . . ?
O3B Zr6B Zr5B 39.96(9) . . ?
Zr3B Zr6B Zr5B 91.013(18) . . ?
Zr2B Zr6B Zr5B 60.293(16) . . ?
O5B Zr6B Zr1B 78.66(10) . . ?
O1B Zr6B Zr1B 33.91(10) . . ?
O31B Zr6B Zr1B 80.85(12) . . ?
O28B Zr6B Zr1B 110.77(11) . . ?
O29B Zr6B Zr1B 116.22(13) . . ?
O12B Zr6B Zr1B 163.11(12) . . ?
O8B Zr6B Zr1B 94.59(10) . . ?
O3B Zr6B Zr1B 35.63(9) . . ?
Zr3B Zr6B Zr1B 61.389(16) . . ?
Zr2B Zr6B Zr1B 90.586(18) . . ?
Zr5B Zr6B Zr1B 59.701(15) . . ?
O32B Ni1B O30B 89.9(2) . . ?
O32B Ni1B O33B 91.01(19) . . ?
O30B Ni1B O33B 179.1(2) . . ?
O32B Ni1B O34B 179.5(2) . . ?
O30B Ni1B O34B 90.55(19) . . ?
O33B Ni1B O34B 88.56(18) . . ?
O32B Ni1B O1B 99.45(17) . . ?
O30B Ni1B O1B 98.08(17) . . ?
O33B Ni1B O1B 81.51(15) . . ?
O34B Ni1B O1B 80.25(16) . . ?
O32B Ni1B N1B 96.4(2) . . ?
O30B Ni1B N1B 97.0(2) . . ?
O33B Ni1B N1B 83.1(2) . . ?
O34B Ni1B N1B 83.8(2) . . ?
O1B Ni1B N1B 158.04(19) . . ?
O32B Ni1B Zr1B 88.18(14) . . ?
O30B Ni1B Zr1B 139.90(14) . . ?
O33B Ni1B Zr1B 39.88(11) . . ?
O34B Ni1B Zr1B 91.34(12) . . ?
O1B Ni1B Zr1B 43.10(10) . . ?
N1B Ni1B Zr1B 123.00(17) . . ?
O32B Ni1B Zr3B 139.83(13) . . ?
O30B Ni1B Zr3B 86.44(14) . . ?
O33B Ni1B Zr3B 92.70(12) . . ?
O34B Ni1B Zr3B 39.97(12) . . ?
O1B Ni1B Zr3B 41.99(11) . . ?
N1B Ni1B Zr3B 123.72(16) . . ?
Zr1B Ni1B Zr3B 70.13(2) . . ?
O26B Ni2B O36B 178.2(2) . . ?
O26B Ni2B O24B 90.4(2) . . ?
O36B Ni2B O24B 91.38(18) . . ?
O26B Ni2B O35B 90.10(19) . . ?
O36B Ni2B O35B 88.11(17) . . ?
O24B Ni2B O35B 179.49(19) . . ?
O26B Ni2B N2B 96.95(19) . . ?
O36B Ni2B N2B 82.90(18) . . ?
O24B Ni2B N2B 95.4(2) . . ?
O35B Ni2B N2B 84.5(2) . . ?
O26B Ni2B O2B 98.97(16) . . ?
O36B Ni2B O2B 80.69(15) . . ?
O24B Ni2B O2B 100.37(17) . . ?
O35B Ni2B O2B 79.61(15) . . ?
N2B Ni2B O2B 157.43(17) . . ?
O26B Ni2B Zr4B 140.88(13) . . ?
O36B Ni2B Zr4B 39.16(11) . . ?
O24B Ni2B Zr4B 89.24(13) . . ?
O35B Ni2B Zr4B 90.41(12) . . ?
N2B Ni2B Zr4B 122.02(14) . . ?
O2B Ni2B Zr4B 42.93(10) . . ?
O26B Ni2B Zr1B 85.89(14) . . ?
O36B Ni2B Zr1B 92.72(12) . . ?
O24B Ni2B Zr1B 140.36(13) . . ?
O35B Ni2B Zr1B 39.76(11) . . ?
N2B Ni2B Zr1B 124.24(16) . . ?
O2B Ni2B Zr1B 41.89(10) . . ?
Zr4B Ni2B Zr1B 70.20(2) . . ?
O16B Ni3B O18B 90.56(19) . . ?
O16B Ni3B O38B 178.61(18) . . ?
O18B Ni3B O38B 90.43(19) . . ?
O16B Ni3B O37B 90.74(17) . . ?
O18B Ni3B O37B 178.08(18) . . ?
O38B Ni3B O37B 88.29(17) . . ?
O16B Ni3B N3B 96.2(2) . . ?
O18B Ni3B N3B 94.22(19) . . ?
O38B Ni3B N3B 84.74(19) . . ?
O37B Ni3B N3B 84.24(18) . . ?
O16B Ni3B O7B 98.80(17) . . ?
O18B Ni3B O7B 100.25(16) . . ?
O38B Ni3B O7B 80.07(15) . . ?
O37B Ni3B O7B 80.93(15) . . ?
N3B Ni3B O7B 159.01(18) . . ?
O16B Ni3B Zr4B 85.67(13) . . ?
O18B Ni3B Zr4B 141.16(13) . . ?
O38B Ni3B Zr4B 92.95(12) . . ?
O37B Ni3B Zr4B 40.39(10) . . ?
N3B Ni3B Zr4B 124.62(15) . . ?
O7B Ni3B Zr4B 42.78(10) . . ?
O16B Ni3B Zr3B 140.01(13) . . ?
O18B Ni3B Zr3B 88.73(14) . . ?
O38B Ni3B Zr3B 39.05(12) . . ?
O37B Ni3B Zr3B 91.18(11) . . ?
N3B Ni3B Zr3B 123.77(15) . . ?
O7B Ni3B Zr3B 42.37(10) . . ?
Zr4B Ni3B Zr3B 70.65(2) . . ?
O10B C1B O9B 124.5(6) . . ?
O10B C1B C2B 120.1(6) . . ?
O9B C1B C2B 115.4(6) . . ?
C4B C2B C1B 113.1(7) . . ?
C4B C2B C3B 105.5(8) . . ?
C1B C2B C3B 110.4(7) . . ?
C4B C2B H2B 109.2 . . ?
C1B C2B H2B 109.2 . . ?
C3B C2B H2B 109.2 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O11B C5B O12B 125.3(6) . . ?
O11B C5B C6B 117.9(6) . . ?
O12B C5B C6B 116.8(6) . . ?
C7B C6B C8B 116.4(9) . . ?
C7B C6B C5B 115.8(7) . . ?
C8B C6B C5B 111.4(7) . . ?
C7B C6B H6B 103.7 . . ?
C8B C6B H6B 103.7 . . ?
C5B C6B H6B 103.7 . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
O14B C9B O13B 126.5(6) . . ?
O14B C9B C10B 117.6(6) . . ?
O13B C9B C10B 115.7(6) . . ?
C12B C10B C11B 134.6(16) . . ?
C12B C10B C12' 81.0(13) . . ?
C11B C10B C12' 104.1(10) . . ?
C12B C10B C9B 108.0(11) . . ?
C11B C10B C9B 110.2(7) . . ?
C12' C10B C9B 114.4(9) . . ?
C12B C10B H10B 98.7 . . ?
C11B C10B H10B 98.7 . . ?
C12' C10B H10B 20.6 . . ?
C9B C10B H10B 98.7 . . ?
C10B C11B H11K 109.5 . . ?
C10B C11B H11L 109.5 . . ?
H11K C11B H11L 109.5 . . ?
C10B C11B H11M 109.5 . . ?
H11K C11B H11M 109.5 . . ?
H11L C11B H11M 109.5 . . ?
C10B C12B H12G 109.5 . . ?
C10B C12B H12H 109.5 . . ?
H12G C12B H12H 109.5 . . ?
C10B C12B H12I 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
C10B C12' H12J 109.5 . . ?
C10B C12' H12K 109.5 . . ?
H12J C12' H12K 109.5 . . ?
C10B C12' H12L 109.5 . . ?
H12J C12' H12L 109.5 . . ?
H12K C12' H12L 109.5 . . ?
O16B C13B O15B 125.3(6) . . ?
O16B C13B C14B 119.0(6) . . ?
O15B C13B C14B 115.6(6) . . ?
C16B C14B C15B 95.9(9) . . ?
C16B C14B C13B 111.8(7) . . ?
C15B C14B C13B 107.0(7) . . ?
C16B C14B H14B 113.5 . . ?
C15B C14B H14B 113.5 . . ?
C13B C14B H14B 113.5 . . ?
C14B C15B H15G 109.5 . . ?
C14B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C14B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C14B C16B H16G 109.5 . . ?
C14B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C14B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
O18B C17B O17B 123.6(6) . . ?
O18B C17B C18B 120.1(6) . . ?
O17B C17B C18B 116.3(6) . . ?
C19B C18B C20B 116.1(8) . . ?
C19B C18B C17B 114.5(7) . . ?
C20B C18B C17B 112.0(7) . . ?
C19B C18B H18B 104.2 . . ?
C20B C18B H18B 104.2 . . ?
C17B C18B H18B 104.2 . . ?
C18B C19B H19K 109.5 . . ?
C18B C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
C18B C19B H19M 109.5 . . ?
H19K C19B H19M 109.5 . . ?
H19L C19B H19M 109.5 . . ?
C18B C20B H20K 109.5 . . ?
C18B C20B H20L 109.5 . . ?
H20K C20B H20L 109.5 . . ?
C18B C20B H20M 109.5 . . ?
H20K C20B H20M 109.5 . . ?
H20L C20B H20M 109.5 . . ?
O20B C21B O19B 123.6(7) . . ?
O20B C21B C22B 121.5(8) . . ?
O19B C21B C22B 114.8(8) . . ?
C24B C22B C23B 129.3(9) . . ?
C24B C22B C21B 120.6(10) . . ?
C23B C22B C21B 110.0(9) . . ?
C24B C22B H22B 90.0 . . ?
C23B C22B H22B 90.0 . . ?
C21B C22B H22B 90.0 . . ?
C22B C23B H23G 109.5 . . ?
C22B C23B H23H 109.4 . . ?
H23G C23B H23H 109.5 . . ?
C22B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.4 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O22B C25B O21B 122.9(6) . . ?
O22B C25B C26B 123.4(6) . . ?
O21B C25B C26B 113.6(6) . . ?
C27B C26B C25B 112.5(7) . . ?
C27B C26B C28B 113.3(7) . . ?
C25B C26B C28B 110.5(7) . . ?
C27B C26B H26B 106.7 . . ?
C25B C26B H26B 106.7 . . ?
C28B C26B H26B 106.7 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26B C28B H28A 109.5 . . ?
C26B C28B H28B 109.5 . . ?
H28A C28B H28B 109.5 . . ?
C26B C28B H28C 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
O24B C29B O23B 123.6(6) . . ?
O24B C29B C30B 118.5(6) . . ?
O23B C29B C30B 118.0(6) . . ?
C31B C30B C29B 113.0(6) . . ?
C31B C30B C32B 109.9(7) . . ?
C29B C30B C32B 106.8(7) . . ?
C31B C30B H30B 109.0 . . ?
C29B C30B H30B 109.0 . . ?
C32B C30B H30B 109.0 . . ?
C30B C31B H31A 109.5 . . ?
C30B C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C30B C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C30B C32B H32A 109.5 . . ?
C30B C32B H32B 109.5 . . ?
H32A C32B H32B 109.5 . . ?
C30B C32B H32C 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
O25B C33B O26B 126.7(6) . . ?
O25B C33B C34B 117.3(6) . . ?
O26B C33B C34B 115.9(6) . . ?
C35B C34B C36B 118.6(8) . . ?
C35B C34B C33B 114.0(6) . . ?
C36B C34B C33B 111.4(7) . . ?
C35B C34B H34B 103.5 . . ?
C36B C34B H34B 103.5 . . ?
C33B C34B H34B 103.5 . . ?
C34B C35B H35G 109.5 . . ?
C34B C35B H35H 109.5 . . ?
H35G C35B H35H 109.5 . . ?
C34B C35B H35I 109.5 . . ?
H35G C35B H35I 109.5 . . ?
H35H C35B H35I 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
O28B C37B O27B 126.4(5) . . ?
O28B C37B C38B 115.9(6) . . ?
O27B C37B C38B 117.7(6) . . ?
C40B C38B C39B 127.4(10) . . ?
C40B C38B C37B 115.0(7) . . ?
C39B C38B C37B 110.6(7) . . ?
C40B C38B H38B 98.9 . . ?
C39B C38B H38B 98.9 . . ?
C37B C38B H38B 98.9 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C40B H40G 109.5 . . ?
C38B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C38B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
O29B C41B O30B 125.1(6) . . ?
O29B C41B C42B 117.3(7) . . ?
O30B C41B C42B 117.6(7) . . ?
C44B C42B C44' 57.2(12) . . ?
C44B C42B C43B 118.6(10) . . ?
C44' C42B C43B 108.5(12) . . ?
C44B C42B C41B 127.9(9) . . ?
C44' C42B C41B 115.8(9) . . ?
C43B C42B C41B 112.3(8) . . ?
C44B C42B H42B 93.6 . . ?
C44' C42B H42B 36.4 . . ?
C43B C42B H42B 93.6 . . ?
C41B C42B H42B 93.6 . . ?
C42B C43B H43G 109.5 . . ?
C42B C43B H43H 109.5 . . ?
H43G C43B H43H 109.5 . . ?
C42B C43B H43I 109.5 . . ?
H43G C43B H43I 109.5 . . ?
H43H C43B H43I 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C42B C44' H44I 109.5 . . ?
C42B C44' H44J 109.5 . . ?
H44I C44' H44J 109.5 . . ?
C42B C44' H44K 109.5 . . ?
H44I C44' H44K 109.5 . . ?
H44J C44' H44K 109.5 . . ?
O32B C45B O31B 123.3(6) . . ?
O32B C45B C46B 119.5(6) . . ?
O31B C45B C46B 117.2(6) . . ?
C47B C46B C45B 114.7(6) . . ?
C47B C46B C48B 112.1(5) . . ?
C45B C46B C48B 107.8(6) . . ?
C47B C46B H46B 107.3 . . ?
C45B C46B H46B 107.3 . . ?
C48B C46B H46B 107.3 . . ?
C46B C47B H47D 109.5 . . ?
C46B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C46B C48B H48D 109.5 . . ?
C46B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1B C49B C50B 112.8(6) . . ?
N1B C49B H49A 109.0 . . ?
C50B C49B H49A 109.0 . . ?
N1B C49B H49B 109.0 . . ?
C50B C49B H49B 109.0 . . ?
H49A C49B H49B 107.8 . . ?
O33B C50B C49B 109.9(6) . . ?
O33B C50B H50C 109.7 . . ?
C49B C50B H50C 109.7 . . ?
O33B C50B H50D 109.7 . . ?
C49B C50B H50D 109.7 . . ?
H50C C50B H50D 108.2 . . ?
N1B C51B C52B 111.1(6) . . ?
N1B C51B H51E 109.4 . . ?
C52B C51B H51E 109.4 . . ?
N1B C51B H51F 109.4 . . ?
C52B C51B H51F 109.4 . . ?
H51E C51B H51F 108.0 . . ?
O34B C52B C51B 108.8(6) . . ?
O34B C52B H52C 109.9 . . ?
C51B C52B H52C 109.9 . . ?
O34B C52B H52D 109.9 . . ?
C51B C52B H52D 109.9 . . ?
H52C C52B H52D 108.3 . . ?
N1B C53B C54B 116.1(7) . . ?
N1B C53B H53E 108.3 . . ?
C54B C53B H53E 108.3 . . ?
N1B C53B H53F 108.3 . . ?
C54B C53B H53F 108.3 . . ?
H53E C53B H53F 107.4 . . ?
C55B C54B C53B 119.3(9) . . ?
C55B C54B H54E 107.5 . . ?
C53B C54B H54E 107.5 . . ?
C55B C54B H54F 107.5 . . ?
C53B C54B H54F 107.5 . . ?
H54E C54B H54F 107.0 . . ?
C56B C55B C54B 102.6(11) . . ?
C56B C55B H55E 111.3 . . ?
C54B C55B H55E 111.3 . . ?
C56B C55B H55F 111.3 . . ?
C54B C55B H55F 111.3 . . ?
H55E C55B H55F 109.2 . . ?
C55B C56B H56G 109.5 . . ?
C55B C56B H56H 109.5 . . ?
H56G C56B H56H 109.5 . . ?
C55B C56B H56I 109.5 . . ?
H56G C56B H56I 109.5 . . ?
H56H C56B H56I 109.5 . . ?
N2B C57B C58B 113.7(7) . . ?
N2B C57B H57A 108.8 . . ?
C58B C57B H57A 108.8 . . ?
N2B C57B H57B 108.8 . . ?
C58B C57B H57B 108.8 . . ?
H57A C57B H57B 107.7 . . ?
O35B C58B C57B 106.7(6) . . ?
O35B C58B H58A 110.4 . . ?
C57B C58B H58A 110.4 . . ?
O35B C58B H58B 110.4 . . ?
C57B C58B H58B 110.4 . . ?
H58A C58B H58B 108.6 . . ?
N2B C59B C60B 110.3(5) . . ?
N2B C59B H59A 109.6 . . ?
C60B C59B H59A 109.6 . . ?
N2B C59B H59B 109.6 . . ?
C60B C59B H59B 109.6 . . ?
H59A C59B H59B 108.1 . . ?
O36B C60B C59B 111.9(5) . . ?
O36B C60B H60A 109.2 . . ?
C59B C60B H60A 109.2 . . ?
O36B C60B H60B 109.2 . . ?
C59B C60B H60B 109.2 . . ?
H60A C60B H60B 107.9 . . ?
N2B C61B C62B 116.6(6) . . ?
N2B C61B H61C 108.2 . . ?
C62B C61B H61C 108.2 . . ?
N2B C61B H61D 108.2 . . ?
C62B C61B H61D 108.2 . . ?
H61C C61B H61D 107.3 . . ?
C63B C62B C61B 111.5(6) . . ?
C63B C62B H62C 109.3 . . ?
C61B C62B H62C 109.3 . . ?
C63B C62B H62D 109.3 . . ?
C61B C62B H62D 109.3 . . ?
H62C C62B H62D 108.0 . . ?
C64B C63B C62B 114.4(7) . . ?
C64B C63B H63A 108.7 . . ?
C62B C63B H63A 108.7 . . ?
C64B C63B H63B 108.7 . . ?
C62B C63B H63B 108.7 . . ?
H63A C63B H63B 107.6 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C66B C65B N3B 115.1(6) . . ?
C66B C65B H65A 108.5 . . ?
N3B C65B H65A 108.5 . . ?
C66B C65B H65B 108.5 . . ?
N3B C65B H65B 108.5 . . ?
H65A C65B H65B 107.5 . . ?
O38B C66B C65B 112.2(6) . . ?
O38B C66B H66E 109.2 . . ?
C65B C66B H66E 109.2 . . ?
O38B C66B H66F 109.2 . . ?
C65B C66B H66F 109.2 . . ?
H66E C66B H66F 107.9 . . ?
N3B C67B C68B 113.3(6) . . ?
N3B C67B H67A 108.9 . . ?
C68B C67B H67A 108.9 . . ?
N3B C67B H67B 108.9 . . ?
C68B C67B H67B 108.9 . . ?
H67A C67B H67B 107.7 . . ?
O37B C68B C67B 110.5(6) . . ?
O37B C68B H68C 109.5 . . ?
C67B C68B H68C 109.5 . . ?
O37B C68B H68D 109.5 . . ?
C67B C68B H68D 109.5 . . ?
H68C C68B H68D 108.1 . . ?
N3B C69B C70B 117.8(6) . . ?
N3B C69B H69A 107.9 . . ?
C70B C69B H69A 107.9 . . ?
N3B C69B H69B 107.9 . . ?
C70B C69B H69B 107.9 . . ?
H69A C69B H69B 107.2 . . ?
C71B C70B C69B 116.0(7) . . ?
C71B C70B H70A 108.3 . . ?
C69B C70B H70A 108.3 . . ?
C71B C70B H70B 108.3 . . ?
C69B C70B H70B 108.3 . . ?
H70A C70B H70B 107.4 . . ?
C70B C71B C72B 113.6(7) . . ?
C70B C71B H71A 108.8 . . ?
C72B C71B H71A 108.8 . . ?
C70B C71B H71B 108.8 . . ?
C72B C71B H71B 108.8 . . ?
H71A C71B H71B 107.7 . . ?
C71B C72B H72A 109.5 . . ?
C71B C72B H72B 109.5 . . ?
H72A C72B H72B 109.5 . . ?
C71B C72B H72C 109.5 . . ?
H72A C72B H72C 109.5 . . ?
H72B C72B H72C 109.5 . . ?
C49B N1B C53B 114.0(6) . . ?
C49B N1B C51B 113.2(6) . . ?
C53B N1B C51B 110.2(6) . . ?
C49B N1B Ni1B 101.2(4) . . ?
C53B N1B Ni1B 111.7(4) . . ?
C51B N1B Ni1B 106.0(4) . . ?
C57B N2B C61B 110.6(6) . . ?
C57B N2B C59B 115.5(6) . . ?
C61B N2B C59B 110.2(5) . . ?
C57B N2B Ni2B 105.3(5) . . ?
C61B N2B Ni2B 112.8(4) . . ?
C59B N2B Ni2B 102.0(4) . . ?
C69B N3B C67B 115.3(6) . . ?
C69B N3B C65B 108.6(5) . . ?
C67B N3B C65B 112.2(7) . . ?
C69B N3B Ni3B 112.5(4) . . ?
C67B N3B Ni3B 106.4(4) . . ?
C65B N3B Ni3B 100.9(4) . . ?
Ni1B O1B Zr6B 119.77(18) . . ?
Ni1B O1B Zr3B 97.49(15) . . ?
Zr6B O1B Zr3B 113.23(17) . . ?
Ni1B O1B Zr1B 96.20(15) . . ?
Zr6B O1B Zr1B 113.34(17) . . ?
Zr3B O1B Zr1B 115.04(17) . . ?
Ni2B O2B Zr5B 118.57(16) . . ?
Ni2B O2B Zr1B 97.29(15) . . ?
Zr5B O2B Zr1B 113.70(16) . . ?
Ni2B O2B Zr4B 95.93(14) . . ?
Zr5B O2B Zr4B 113.57(16) . . ?
Zr1B O2B Zr4B 115.74(16) . . ?
Zr1B O3B Zr6B 105.77(14) . . ?
Zr1B O3B Zr5B 104.61(15) . . ?
Zr6B O3B Zr5B 100.12(14) . . ?
Zr1B O3B H3L 114.9 . . ?
Zr6B O3B H3L 114.9 . . ?
Zr5B O3B H3L 114.9 . . ?
Zr1B O4B Zr3B 103.38(14) . . ?
Zr1B O4B Zr4B 103.38(14) . . ?
Zr3B O4B Zr4B 103.55(14) . . ?
Zr1B O4B H4L 115.0 . . ?
Zr3B O4B H4L 115.0 . . ?
Zr4B O4B H4L 115.0 . . ?
Zr2B O5B Zr6B 118.85(17) . . ?
Zr2B O5B Zr5B 119.38(18) . . ?
Zr6B O5B Zr5B 118.46(18) . . ?
Zr4B O6B Zr5B 105.46(16) . . ?
Zr4B O6B Zr2B 104.47(15) . . ?
Zr5B O6B Zr2B 99.66(14) . . ?
Zr4B O6B H6K 115.2 . . ?
Zr5B O6B H6K 115.2 . . ?
Zr2B O6B H6K 115.2 . . ?
Ni3B O7B Zr2B 118.61(17) . . ?
Ni3B O7B Zr4B 96.04(15) . . ?
Zr2B O7B Zr4B 113.25(16) . . ?
Ni3B O7B Zr3B 96.96(15) . . ?
Zr2B O7B Zr3B 113.72(16) . . ?
Zr4B O7B Zr3B 116.27(17) . . ?
Zr3B O8B Zr6B 104.69(16) . . ?
Zr3B O8B Zr2B 105.06(16) . . ?
Zr6B O8B Zr2B 100.00(15) . . ?
Zr3B O8B H8L 115.1 . . ?
Zr6B O8B H8L 115.1 . . ?
Zr2B O8B H8L 115.1 . . ?
C1B O9B Zr1B 140.9(4) . . ?
C5B O11B Zr2B 136.0(4) . . ?
C5B O12B Zr6B 133.0(4) . . ?
C9B O13B Zr2B 134.0(4) . . ?
C9B O14B Zr5B 134.4(4) . . ?
C13B O15B Zr2B 142.8(4) . . ?
C13B O16B Ni3B 129.4(4) . . ?
C17B O17B Zr2B 144.3(4) . . ?
C17B O18B Ni3B 129.0(4) . . ?
C21B O19B Zr3B 141.1(5) . . ?
C25B O21B Zr4B 143.2(4) . . ?
C29B O23B Zr5B 146.3(4) . . ?
C29B O24B Ni2B 127.9(4) . . ?
C33B O25B Zr5B 143.3(4) . . ?
C33B O26B Ni2B 127.2(4) . . ?
C37B O27B Zr5B 133.5(4) . . ?
C37B O28B Zr6B 135.1(4) . . ?
C41B O29B Zr6B 143.6(5) . . ?
C41B O30B Ni1B 129.0(4) . . ?
C45B O31B Zr6B 144.7(4) . . ?
C45B O32B Ni1B 129.7(4) . . ?
C50B O33B Ni1B 113.2(4) . . ?
C50B O33B Zr1B 145.4(4) . . ?
Ni1B O33B Zr1B 100.89(17) . . ?
C52B O34B Ni1B 105.4(4) . . ?
C52B O34B Zr3B 143.2(4) . . ?
Ni1B O34B Zr3B 100.27(19) . . ?
C58B O35B Ni2B 106.1(4) . . ?
C58B O35B Zr1B 142.3(4) . . ?
Ni2B O35B Zr1B 101.08(17) . . ?
C60B O36B Ni2B 112.5(3) . . ?
C60B O36B Zr4B 143.6(4) . . ?
Ni2B O36B Zr4B 102.18(17) . . ?
C68B O37B Ni3B 105.8(3) . . ?
C68B O37B Zr4B 142.1(4) . . ?
Ni3B O37B Zr4B 99.30(16) . . ?
C66B O38B Ni3B 112.2(4) . . ?
C66B O38B Zr3B 145.0(4) . . ?
Ni3B O38B Zr3B 102.11(18) . . ?
O33C Zr1C O35C 93.33(17) . . ?
O33C Zr1C O9C 81.95(18) . . ?
O35C Zr1C O9C 80.64(18) . . ?
O33C Zr1C O1C 78.52(16) . . ?
O35C Zr1C O1C 154.69(16) . . ?
O9C Zr1C O1C 121.12(17) . . ?
O33C Zr1C O2C 154.69(16) . . ?
O35C Zr1C O2C 78.41(16) . . ?
O9C Zr1C O2C 119.48(17) . . ?
O1C Zr1C O2C 98.73(14) . . ?
O33C Zr1C O3C 129.38(16) . . ?
O35C Zr1C O3C 129.20(16) . . ?
O9C Zr1C O3C 80.09(16) . . ?
O1C Zr1C O3C 71.45(14) . . ?
O2C Zr1C O3C 71.36(14) . . ?
O33C Zr1C O4C 84.50(15) . . ?
O35C Zr1C O4C 84.60(16) . . ?
O9C Zr1C O4C 159.29(16) . . ?
O1C Zr1C O4C 70.88(14) . . ?
O2C Zr1C O4C 71.02(14) . . ?
O3C Zr1C O4C 120.61(13) . . ?
O33C Zr1C Ni1C 39.21(12) . . ?
O35C Zr1C Ni1C 131.58(13) . . ?
O9C Zr1C Ni1C 96.87(14) . . ?
O1C Zr1C Ni1C 40.68(11) . . ?
O2C Zr1C Ni1C 137.94(10) . . ?
O3C Zr1C Ni1C 97.16(11) . . ?
O4C Zr1C Ni1C 82.16(10) . . ?
O33C Zr1C Ni2C 131.35(13) . . ?
O35C Zr1C Ni2C 39.14(12) . . ?
O9C Zr1C Ni2C 95.62(14) . . ?
O1C Zr1C Ni2C 137.50(11) . . ?
O2C Zr1C Ni2C 40.44(10) . . ?
O3C Zr1C Ni2C 97.33(11) . . ?
O4C Zr1C Ni2C 81.71(10) . . ?
Ni1C Zr1C Ni2C 162.28(3) . . ?
O33C Zr1C Zr5C 162.98(13) . . ?
O35C Zr1C Zr5C 103.43(12) . . ?
O9C Zr1C Zr5C 103.42(13) . . ?
O1C Zr1C Zr5C 84.97(11) . . ?
O2C Zr1C Zr5C 32.69(10) . . ?
O3C Zr1C Zr5C 38.68(10) . . ?
O4C Zr1C Zr5C 94.07(9) . . ?
Ni1C Zr1C Zr5C 123.78(2) . . ?
Ni2C Zr1C Zr5C 64.81(2) . . ?
O33C Zr1C Zr6C 103.54(12) . . ?
O35C Zr1C Zr6C 162.84(12) . . ?
O9C Zr1C Zr6C 104.55(13) . . ?
O1C Zr1C Zr6C 32.57(10) . . ?
O2C Zr1C Zr6C 84.90(10) . . ?
O3C Zr1C Zr6C 38.89(10) . . ?
O4C Zr1C Zr6C 93.79(9) . . ?
Ni1C Zr1C Zr6C 64.73(2) . . ?
Ni2C Zr1C Zr6C 123.70(3) . . ?
Zr5C Zr1C Zr6C 59.572(16) . . ?
O33C Zr1C Zr4C 122.44(12) . . ?
O35C Zr1C Zr4C 78.77(12) . . ?
O9C Zr1C Zr4C 148.70(14) . . ?
O1C Zr1C Zr4C 85.45(10) . . ?
O2C Zr1C Zr4C 32.74(10) . . ?
O3C Zr1C Zr4C 95.06(10) . . ?
O4C Zr1C Zr4C 38.29(10) . . ?
Ni1C Zr1C Zr4C 114.43(2) . . ?
Ni2C Zr1C Zr4C 54.04(2) . . ?
Zr5C Zr1C Zr4C 59.526(16) . . ?
Zr6C Zr1C Zr4C 89.370(18) . . ?
O5C Zr2C O7C 91.51(15) . . ?
O5C Zr2C O13C 84.89(16) . . ?
O7C Zr2C O13C 143.58(15) . . ?
O5C Zr2C O17C 142.64(16) . . ?
O7C Zr2C O17C 86.82(16) . . ?
O13C Zr2C O17C 75.00(16) . . ?
O5C Zr2C O15C 143.51(16) . . ?
O7C Zr2C O15C 86.58(16) . . ?
O13C Zr2C O15C 116.91(17) . . ?
O17C Zr2C O15C 73.69(17) . . ?
O5C Zr2C O11C 85.53(16) . . ?
O7C Zr2C O11C 143.09(15) . . ?
O13C Zr2C O11C 72.86(15) . . ?
O17C Zr2C O11C 116.86(16) . . ?
O15C Zr2C O11C 74.84(17) . . ?
O5C Zr2C O6C 69.40(14) . . ?
O7C Zr2C O6C 69.88(14) . . ?
O13C Zr2C O6C 139.78(15) . . ?
O17C Zr2C O6C 142.43(15) . . ?
O15C Zr2C O6C 75.81(15) . . ?
O11C Zr2C O6C 74.71(15) . . ?
O5C Zr2C O8C 68.47(14) . . ?
O7C Zr2C O8C 70.44(14) . . ?
O13C Zr2C O8C 74.59(15) . . ?
O17C Zr2C O8C 75.90(15) . . ?
O15C Zr2C O8C 142.62(15) . . ?
O11C Zr2C O8C 139.72(15) . . ?
O6C Zr2C O8C 119.87(13) . . ?
O5C Zr2C Zr3C 78.52(11) . . ?
O7C Zr2C Zr3C 33.85(11) . . ?
O13C Zr2C Zr3C 110.59(11) . . ?
O17C Zr2C Zr3C 79.61(12) . . ?
O15C Zr2C Zr3C 115.55(12) . . ?
O11C Zr2C Zr3C 163.17(12) . . ?
O6C Zr2C Zr3C 94.45(10) . . ?
O8C Zr2C Zr3C 36.59(9) . . ?
O5C Zr2C Zr4C 78.82(11) . . ?
O7C Zr2C Zr4C 33.61(10) . . ?
O13C Zr2C Zr4C 162.97(12) . . ?
O17C Zr2C Zr4C 115.72(12) . . ?
O15C Zr2C Zr4C 79.69(12) . . ?
O11C Zr2C Zr4C 110.42(11) . . ?
O6C Zr2C Zr4C 36.27(10) . . ?
O8C Zr2C Zr4C 94.61(10) . . ?
Zr3C Zr2C Zr4C 61.396(16) . . ?
O5C Zr2C Zr6C 30.04(10) . . ?
O7C Zr2C Zr6C 86.11(11) . . ?
O13C Zr2C Zr6C 72.85(12) . . ?
O17C Zr2C Zr6C 112.74(12) . . ?
O15C Zr2C Zr6C 169.95(12) . . ?
O11C Zr2C Zr6C 107.41(12) . . ?
O6C Zr2C Zr6C 95.18(10) . . ?
O8C Zr2C Zr6C 39.25(9) . . ?
Zr3C Zr2C Zr6C 60.015(16) . . ?
Zr4C Zr2C Zr6C 90.417(19) . . ?
O5C Zr2C Zr5C 30.51(10) . . ?
O7C Zr2C Zr5C 86.02(10) . . ?
O13C Zr2C Zr5C 106.96(12) . . ?
O17C Zr2C Zr5C 169.76(12) . . ?
O15C Zr2C Zr5C 113.13(12) . . ?
O11C Zr2C Zr5C 73.01(11) . . ?
O6C Zr2C Zr5C 39.78(10) . . ?
O8C Zr2C Zr5C 94.79(10) . . ?
Zr3C Zr2C Zr5C 90.388(18) . . ?
Zr4C Zr2C Zr5C 60.084(16) . . ?
Zr6C Zr2C Zr5C 59.451(16) . . ?
O38C Zr3C O34C 92.29(18) . . ?
O38C Zr3C O31C 81.87(18) . . ?
O34C Zr3C O31C 80.61(19) . . ?
O38C Zr3C O7C 78.73(16) . . ?
O34C Zr3C O7C 155.18(17) . . ?
O31C Zr3C O7C 120.23(17) . . ?
O38C Zr3C O1C 154.51(17) . . ?
O34C Zr3C O1C 79.35(15) . . ?
O31C Zr3C O1C 119.75(16) . . ?
O7C Zr3C O1C 98.84(15) . . ?
O38C Zr3C O8C 129.46(17) . . ?
O34C Zr3C O8C 129.23(16) . . ?
O31C Zr3C O8C 78.91(17) . . ?
O7C Zr3C O8C 71.82(14) . . ?
O1C Zr3C O8C 71.78(14) . . ?
O38C Zr3C O4C 84.71(16) . . ?
O34C Zr3C O4C 85.55(16) . . ?
O31C Zr3C O4C 160.26(16) . . ?
O7C Zr3C O4C 70.71(14) . . ?
O1C Zr3C O4C 70.76(14) . . ?
O8C Zr3C O4C 120.82(14) . . ?
O38C Zr3C Ni1C 130.96(14) . . ?
O34C Zr3C Ni1C 39.60(11) . . ?
O31C Zr3C Ni1C 95.01(13) . . ?
O7C Zr3C Ni1C 138.68(10) . . ?
O1C Zr3C Ni1C 41.19(10) . . ?
O8C Zr3C Ni1C 97.11(10) . . ?
O4C Zr3C Ni1C 82.95(10) . . ?
O38C Zr3C Ni3C 38.67(13) . . ?
O34C Zr3C Ni3C 130.09(12) . . ?
O31C Zr3C Ni3C 96.29(13) . . ?
O7C Zr3C Ni3C 41.31(10) . . ?
O1C Zr3C Ni3C 138.42(11) . . ?
O8C Zr3C Ni3C 98.08(10) . . ?
O4C Zr3C Ni3C 81.93(10) . . ?
Ni1C Zr3C Ni3C 162.56(3) . . ?
O38C Zr3C Zr2C 103.24(13) . . ?
O34C Zr3C Zr2C 164.38(12) . . ?
O31C Zr3C Zr2C 103.01(14) . . ?
O7C Zr3C Zr2C 32.57(10) . . ?
O1C Zr3C Zr2C 85.78(10) . . ?
O8C Zr3C Zr2C 39.25(10) . . ?
O4C Zr3C Zr2C 94.09(10) . . ?
Ni1C Zr3C Zr2C 124.83(2) . . ?
Ni3C Zr3C Zr2C 65.08(2) . . ?
O38C Zr3C Zr6C 163.47(13) . . ?
O34C Zr3C Zr6C 104.11(11) . . ?
O31C Zr3C Zr6C 102.59(13) . . ?
O7C Zr3C Zr6C 85.37(10) . . ?
O1C Zr3C Zr6C 33.10(10) . . ?
O8C Zr3C Zr6C 38.67(10) . . ?
O4C Zr3C Zr6C 94.36(10) . . ?
Ni1C Zr3C Zr6C 65.01(2) . . ?
Ni3C Zr3C Zr6C 124.83(3) . . ?
Zr2C Zr3C Zr6C 60.314(17) . . ?
O38C Zr3C Zr1C 122.81(13) . . ?
O34C Zr3C Zr1C 80.17(13) . . ?
O31C Zr3C Zr1C 149.11(13) . . ?
O7C Zr3C Zr1C 85.36(10) . . ?
O1C Zr3C Zr1C 32.30(10) . . ?
O8C Zr3C Zr1C 95.02(10) . . ?
O4C Zr3C Zr1C 38.46(9) . . ?
Ni1C Zr3C Zr1C 55.35(2) . . ?
Ni3C Zr3C Zr1C 114.58(2) . . ?
Zr2C Zr3C Zr1C 89.833(18) . . ?
Zr6C Zr3C Zr1C 59.553(16) . . ?
O37C Zr4C O36C 91.40(17) . . ?
O37C Zr4C O21C 81.14(18) . . ?
O36C Zr4C O21C 81.19(18) . . ?
O37C Zr4C O7C 78.71(16) . . ?
O36C Zr4C O7C 153.65(16) . . ?
O21C Zr4C O7C 120.54(17) . . ?
O37C Zr4C O2C 155.36(16) . . ?
O36C Zr4C O2C 79.92(16) . . ?
O21C Zr4C O2C 119.63(17) . . ?
O7C Zr4C O2C 98.97(14) . . ?
O37C Zr4C O6C 128.84(16) . . ?
O36C Zr4C O6C 131.06(16) . . ?
O21C Zr4C O6C 79.55(17) . . ?
O7C Zr4C O6C 71.57(14) . . ?
O2C Zr4C O6C 71.66(14) . . ?
O37C Zr4C O4C 84.93(15) . . ?
O36C Zr4C O4C 84.26(16) . . ?
O21C Zr4C O4C 159.54(16) . . ?
O7C Zr4C O4C 70.68(14) . . ?
O2C Zr4C O4C 71.36(14) . . ?
O6C Zr4C O4C 120.91(14) . . ?
O37C Zr4C Ni2C 130.81(12) . . ?
O36C Zr4C Ni2C 39.97(12) . . ?
O21C Zr4C Ni2C 94.41(13) . . ?
O7C Zr4C Ni2C 139.28(11) . . ?
O2C Zr4C Ni2C 41.73(10) . . ?
O6C Zr4C Ni2C 97.63(10) . . ?
O4C Zr4C Ni2C 83.43(10) . . ?
O37C Zr4C Ni3C 38.53(12) . . ?
O36C Zr4C Ni3C 128.83(12) . . ?
O21C Zr4C Ni3C 96.10(13) . . ?
O7C Zr4C Ni3C 41.38(10) . . ?
O2C Zr4C Ni3C 138.75(10) . . ?
O6C Zr4C Ni3C 97.74(10) . . ?
O4C Zr4C Ni3C 81.93(10) . . ?
Ni2C Zr4C Ni3C 162.72(3) . . ?
O37C Zr4C Zr2C 103.11(12) . . ?
O36C Zr4C Zr2C 165.18(12) . . ?
O21C Zr4C Zr2C 103.76(13) . . ?
O7C Zr4C Zr2C 32.46(10) . . ?
O2C Zr4C Zr2C 85.56(10) . . ?
O6C Zr4C Zr2C 39.11(10) . . ?
O4C Zr4C Zr2C 93.92(9) . . ?
Ni2C Zr4C Zr2C 125.23(3) . . ?
Ni3C Zr4C Zr2C 65.11(2) . . ?
O37C Zr4C Zr5C 163.31(12) . . ?
O36C Zr4C Zr5C 105.13(12) . . ?
O21C Zr4C Zr5C 103.37(13) . . ?
O7C Zr4C Zr5C 85.27(10) . . ?
O2C Zr4C Zr5C 32.58(10) . . ?
O6C Zr4C Zr5C 39.08(10) . . ?
O4C Zr4C Zr5C 94.24(9) . . ?
Ni2C Zr4C Zr5C 65.40(2) . . ?
Ni3C Zr4C Zr5C 124.82(2) . . ?
Zr2C Zr4C Zr5C 60.266(16) . . ?
O37C Zr4C Zr1C 123.12(12) . . ?
O36C Zr4C Zr1C 79.53(12) . . ?
O21C Zr4C Zr1C 149.10(13) . . ?
O7C Zr4C Zr1C 85.53(10) . . ?
O2C Zr4C Zr1C 32.80(10) . . ?
O6C Zr4C Zr1C 95.35(10) . . ?
O4C Zr4C Zr1C 38.57(9) . . ?
Ni2C Zr4C Zr1C 55.76(2) . . ?
Ni3C Zr4C Zr1C 114.80(2) . . ?
Zr2C Zr4C Zr1C 89.864(18) . . ?
Zr5C Zr4C Zr1C 59.451(16) . . ?
O5C Zr5C O2C 91.39(15) . . ?
O5C Zr5C O23C 143.48(17) . . ?
O2C Zr5C O23C 87.25(16) . . ?
O5C Zr5C O27C 86.06(16) . . ?
O2C Zr5C O27C 144.04(16) . . ?
O23C Zr5C O27C 115.22(17) . . ?
O5C Zr5C O12C 84.70(15) . . ?
O2C Zr5C O12C 142.65(15) . . ?
O23C Zr5C O12C 74.87(17) . . ?
O27C Zr5C O12C 72.87(16) . . ?
O5C Zr5C O25C 143.34(17) . . ?
O2C Zr5C O25C 87.39(16) . . ?
O23C Zr5C O25C 73.08(18) . . ?
O27C Zr5C O25C 74.17(17) . . ?
O12C Zr5C O25C 117.00(17) . . ?
O5C Zr5C O3C 69.97(14) . . ?
O2C Zr5C O3C 69.90(14) . . ?
O23C Zr5C O3C 141.53(16) . . ?
O27C Zr5C O3C 75.59(15) . . ?
O12C Zr5C O3C 140.54(15) . . ?
O25C Zr5C O3C 75.29(16) . . ?
O5C Zr5C O6C 69.12(15) . . ?
O2C Zr5C O6C 69.46(14) . . ?
O23C Zr5C O6C 76.32(16) . . ?
O27C Zr5C O6C 140.42(15) . . ?
O12C Zr5C O6C 74.50(14) . . ?
O25C Zr5C O6C 142.27(16) . . ?
O3C Zr5C O6C 120.17(14) . . ?
O5C Zr5C Zr6C 30.88(11) . . ?
O2C Zr5C Zr6C 86.30(10) . . ?
O23C Zr5C Zr6C 171.16(14) . . ?
O27C Zr5C Zr6C 73.37(11) . . ?
O12C Zr5C Zr6C 107.05(11) . . ?
O25C Zr5C Zr6C 112.61(12) . . ?
O3C Zr5C Zr6C 40.10(10) . . ?
O6C Zr5C Zr6C 95.74(10) . . ?
O5C Zr5C Zr1C 78.87(11) . . ?
O2C Zr5C Zr1C 33.61(10) . . ?
O23C Zr5C Zr1C 115.77(13) . . ?
O27C Zr5C Zr1C 111.39(12) . . ?
O12C Zr5C Zr1C 162.57(11) . . ?
O25C Zr5C Zr1C 80.12(12) . . ?
O3C Zr5C Zr1C 36.30(9) . . ?
O6C Zr5C Zr1C 94.04(10) . . ?
Zr6C Zr5C Zr1C 60.283(17) . . ?
O5C Zr5C Zr4C 78.41(11) . . ?
O2C Zr5C Zr4C 33.43(10) . . ?
O23C Zr5C Zr4C 80.65(13) . . ?
O27C Zr5C Zr4C 163.71(11) . . ?
O12C Zr5C Zr4C 110.08(11) . . ?
O25C Zr5C Zr4C 116.12(12) . . ?
O3C Zr5C Zr4C 94.31(10) . . ?
O6C Zr5C Zr4C 36.03(10) . . ?
Zr6C Zr5C Zr4C 90.641(18) . . ?
Zr1C Zr5C Zr4C 61.023(16) . . ?
O5C Zr5C Zr2C 30.47(11) . . ?
O2C Zr5C Zr2C 85.68(10) . . ?
O23C Zr5C Zr2C 113.21(13) . . ?
O27C Zr5C Zr2C 108.05(12) . . ?
O12C Zr5C Zr2C 72.35(11) . . ?
O25C Zr5C Zr2C 170.36(13) . . ?
O3C Zr5C Zr2C 96.00(10) . . ?
O6C Zr5C Zr2C 39.55(9) . . ?
Zr6C Zr5C Zr2C 60.269(16) . . ?
Zr1C Zr5C Zr2C 90.418(18) . . ?
Zr4C Zr5C Zr2C 59.650(16) . . ?
O5C Zr6C O1C 91.34(16) . . ?
O5C Zr6C O19C 142.87(17) . . ?
O1C Zr6C O19C 88.17(16) . . ?
O5C Zr6C O28C 85.59(16) . . ?
O1C Zr6C O28C 141.88(15) . . ?
O19C Zr6C O28C 116.27(17) . . ?
O5C Zr6C O14C 84.13(15) . . ?
O1C Zr6C O14C 143.80(16) . . ?
O19C Zr6C O14C 74.90(16) . . ?
O28C Zr6C O14C 73.71(16) . . ?
O5C Zr6C O29C 143.45(17) . . ?
O1C Zr6C O29C 86.36(16) . . ?
O19C Zr6C O29C 73.58(18) . . ?
O28C Zr6C O29C 74.45(16) . . ?
O14C Zr6C O29C 117.74(17) . . ?
O5C Zr6C O8C 68.89(15) . . ?
O1C Zr6C O8C 70.36(14) . . ?
O19C Zr6C O8C 76.08(16) . . ?
O28C Zr6C O8C 140.86(15) . . ?
O14C Zr6C O8C 74.55(15) . . ?
O29C Zr6C O8C 142.06(16) . . ?
O5C Zr6C O3C 69.97(14) . . ?
O1C Zr6C O3C 69.24(14) . . ?
O19C Zr6C O3C 142.31(16) . . ?
O28C Zr6C O3C 74.08(15) . . ?
O14C Zr6C O3C 139.77(15) . . ?
O29C Zr6C O3C 75.18(16) . . ?
O8C Zr6C O3C 120.21(14) . . ?
O5C Zr6C Zr5C 31.13(11) . . ?
O1C Zr6C Zr5C 85.83(11) . . ?
O19C Zr6C Zr5C 171.17(13) . . ?
O28C Zr6C Zr5C 72.21(11) . . ?
O14C Zr6C Zr5C 106.52(11) . . ?
O29C Zr6C Zr5C 112.42(13) . . ?
O8C Zr6C Zr5C 95.78(10) . . ?
O3C Zr6C Zr5C 39.85(10) . . ?
O5C Zr6C Zr3C 78.34(11) . . ?
O1C Zr6C Zr3C 34.09(10) . . ?
O19C Zr6C Zr3C 80.75(12) . . ?
O28C Zr6C Zr3C 162.75(11) . . ?
O14C Zr6C Zr3C 110.41(12) . . ?
O29C Zr6C Zr3C 115.52(12) . . ?
O8C Zr6C Zr3C 36.27(10) . . ?
O3C Zr6C Zr3C 94.31(9) . . ?
Zr5C Zr6C Zr3C 90.672(18) . . ?
O5C Zr6C Zr1C 78.91(11) . . ?
O1C Zr6C Zr1C 32.97(11) . . ?
O19C Zr6C Zr1C 116.39(12) . . ?
O28C Zr6C Zr1C 109.85(11) . . ?
O14C Zr6C Zr1C 162.24(11) . . ?
O29C Zr6C Zr1C 79.57(13) . . ?
O8C Zr6C Zr1C 94.28(10) . . ?
O3C Zr6C Zr1C 36.28(9) . . ?
Zr5C Zr6C Zr1C 60.145(17) . . ?
Zr3C Zr6C Zr1C 61.079(16) . . ?
O5C Zr6C Zr2C 30.25(11) . . ?
O1C Zr6C Zr2C 85.98(11) . . ?
O19C Zr6C Zr2C 112.86(13) . . ?
O28C Zr6C Zr2C 108.00(11) . . ?
O14C Zr6C Zr2C 72.22(11) . . ?
O29C Zr6C Zr2C 169.80(13) . . ?
O8C Zr6C Zr2C 39.48(10) . . ?
O3C Zr6C Zr2C 95.79(10) . . ?
Zr5C Zr6C Zr2C 60.280(16) . . ?
Zr3C Zr6C Zr2C 59.671(16) . . ?
Zr1C Zr6C Zr2C 90.345(18) . . ?
O30C Ni1C O33C 91.0(2) . . ?
O30C Ni1C O34C 179.4(2) . . ?
O33C Ni1C O34C 89.50(18) . . ?
O30C Ni1C O20C 89.7(2) . . ?
O33C Ni1C O20C 179.3(2) . . ?
O34C Ni1C O20C 89.9(2) . . ?
O30C Ni1C O1C 99.15(19) . . ?
O33C Ni1C O1C 79.99(16) . . ?
O34C Ni1C O1C 81.34(17) . . ?
O20C Ni1C O1C 99.68(18) . . ?
O30C Ni1C N1C 96.0(2) . . ?
O33C Ni1C N1C 83.3(2) . . ?
O34C Ni1C N1C 83.6(2) . . ?
O20C Ni1C N1C 96.9(2) . . ?
O1C Ni1C N1C 157.5(2) . . ?
O30C Ni1C Zr3C 140.63(15) . . ?
O33C Ni1C Zr3C 91.81(12) . . ?
O34C Ni1C Zr3C 39.74(13) . . ?
O20C Ni1C Zr3C 87.54(14) . . ?
O1C Ni1C Zr3C 43.08(10) . . ?
N1C Ni1C Zr3C 123.31(16) . . ?
O30C Ni1C Zr1C 88.30(17) . . ?
O33C Ni1C Zr1C 39.62(12) . . ?
O34C Ni1C Zr1C 92.35(13) . . ?
O20C Ni1C Zr1C 140.19(14) . . ?
O1C Ni1C Zr1C 41.77(11) . . ?
N1C Ni1C Zr1C 122.89(17) . . ?
Zr3C Ni1C Zr1C 69.83(2) . . ?
O26C Ni2C O36C 179.2(2) . . ?
O26C Ni2C O35C 91.3(2) . . ?
O36C Ni2C O35C 88.54(18) . . ?
O26C Ni2C O24C 89.2(2) . . ?
O36C Ni2C O24C 91.00(19) . . ?
O35C Ni2C O24C 179.4(2) . . ?
O26C Ni2C O2C 98.58(18) . . ?
O36C Ni2C O2C 82.19(16) . . ?
O35C Ni2C O2C 80.74(16) . . ?
O24C Ni2C O2C 98.84(17) . . ?
O26C Ni2C N2C 93.9(2) . . ?
O36C Ni2C N2C 85.2(2) . . ?
O35C Ni2C N2C 82.8(2) . . ?
O24C Ni2C N2C 97.5(2) . . ?
O2C Ni2C N2C 159.5(2) . . ?
O26C Ni2C Zr4C 140.26(15) . . ?
O36C Ni2C Zr4C 40.56(12) . . ?
O35C Ni2C Zr4C 92.67(12) . . ?
O24C Ni2C Zr4C 86.74(15) . . ?
O2C Ni2C Zr4C 43.49(10) . . ?
N2C Ni2C Zr4C 125.79(17) . . ?
O26C Ni2C Zr1C 88.68(15) . . ?
O36C Ni2C Zr1C 91.72(12) . . ?
O35C Ni2C Zr1C 39.76(12) . . ?
O24C Ni2C Zr1C 139.92(14) . . ?
O2C Ni2C Zr1C 42.20(10) . . ?
N2C Ni2C Zr1C 122.53(18) . . ?
Zr4C Ni2C Zr1C 70.20(2) . . ?
O16C Ni3C O37C 91.08(19) . . ?
O16C Ni3C O18C 88.5(2) . . ?
O37C Ni3C O18C 178.82(19) . . ?
O16C Ni3C O38C 178.0(2) . . ?
O37C Ni3C O38C 90.74(18) . . ?
O18C Ni3C O38C 89.7(2) . . ?
O16C Ni3C O7C 99.56(17) . . ?
O37C Ni3C O7C 79.91(15) . . ?
O18C Ni3C O7C 99.08(17) . . ?
O38C Ni3C O7C 79.86(16) . . ?
O16C Ni3C N3C 96.9(2) . . ?
O37C Ni3C N3C 82.7(2) . . ?
O18C Ni3C N3C 98.4(2) . . ?
O38C Ni3C N3C 84.3(2) . . ?
O7C Ni3C N3C 156.25(18) . . ?
O16C Ni3C Zr4C 89.11(14) . . ?
O37C Ni3C Zr4C 38.93(12) . . ?
O18C Ni3C Zr4C 139.95(14) . . ?
O38C Ni3C Zr4C 91.74(12) . . ?
O7C Ni3C Zr4C 42.20(10) . . ?
N3C Ni3C Zr4C 121.57(16) . . ?
O16C Ni3C Zr3C 140.14(14) . . ?
O37C Ni3C Zr3C 91.93(12) . . ?
O18C Ni3C Zr3C 87.73(14) . . ?
O38C Ni3C Zr3C 38.85(12) . . ?
O7C Ni3C Zr3C 42.29(11) . . ?
N3C Ni3C Zr3C 122.96(16) . . ?
Zr4C Ni3C Zr3C 69.40(2) . . ?
O10C C1C O9C 124.8(7) . . ?
O10C C1C C2C 122.2(6) . . ?
O9C C1C C2C 113.0(6) . . ?
C3C C2C C4C 115.5(10) . . ?
C3C C2C C1C 114.7(8) . . ?
C4C C2C C1C 110.4(7) . . ?
C3C C2C H2C 105.0 . . ?
C4C C2C H2C 105.0 . . ?
C1C C2C H2C 105.0 . . ?
C2C C3C H3C1 109.5 . . ?
C2C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
C2C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C2C C4C H4C1 109.5 . . ?
C2C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C2C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
O12C C5C O11C 129.1(6) . . ?
O12C C5C C6C 117.7(6) . . ?
O11C C5C C6C 113.1(6) . . ?
C7C C6C C8C 113.0(10) . . ?
C7C C6C C5C 108.9(7) . . ?
C8C C6C C5C 110.9(7) . . ?
C7C C6C H6C 108.0 . . ?
C8C C6C H6C 108.0 . . ?
C5C C6C H6C 108.0 . . ?
C6C C7C H7C1 109.5 . . ?
C6C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C6C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C6C C8C H8C1 109.5 . . ?
C6C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C6C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
O14C C9C O13C 126.0(6) . . ?
O14C C9C C10C 117.5(5) . . ?
O13C C9C C10C 116.3(5) . . ?
C12C C10C C9C 107.1(6) . . ?
C12C C10C C11' 103.8(11) . . ?
C9C C10C C11' 112.3(7) . . ?
C12C C10C C11C 102.1(12) . . ?
C9C C10C C11C 106.1(8) . . ?
C11' C10C C11C 123.9(9) . . ?
C12C C10C H10C 113.5 . . ?
C9C C10C H10C 113.5 . . ?
C11' C10C H10C 11.8 . . ?
C11C C10C H10C 113.5 . . ?
C10C C11C H11A 109.5 . . ?
C10C C11C H11B 109.5 . . ?
H11A C11C H11B 109.5 . . ?
C10C C11C H11C 109.5 . . ?
H11A C11C H11C 109.5 . . ?
H11B C11C H11C 109.5 . . ?
C10C C11' H11D 109.5 . . ?
C10C C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10C C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10C C12C H12A 109.5 . . ?
C10C C12C H12B 109.5 . . ?
H12A C12C H12B 109.5 . . ?
C10C C12C H12C 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
O15C C13C O16C 124.7(6) . . ?
O15C C13C C14C 117.0(7) . . ?
O16C C13C C14C 118.3(7) . . ?
C16C C14C C15C 120.7(12) . . ?
C16C C14C C13C 109.5(10) . . ?
C15C C14C C13C 114.1(9) . . ?
C16C C14C H14C 103.4 . . ?
C15C C14C H14C 103.4 . . ?
C13C C14C H14C 103.4 . . ?
C14C C15C H15D 109.5 . . ?
C14C C15C H15E 109.5 . . ?
H15D C15C H15E 109.5 . . ?
C14C C15C H15F 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
C14C C16C H16A 109.5 . . ?
C14C C16C H16B 109.5 . . ?
H16A C16C H16B 109.5 . . ?
C14C C16C H16C 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
O17C C17C O18C 127.0(6) . . ?
O17C C17C C18C 117.0(6) . . ?
O18C C17C C18C 115.7(6) . . ?
C19C C18C C20C 110.8(9) . . ?
C19C C18C C17C 115.5(8) . . ?
C20C C18C C17C 109.9(8) . . ?
C19C C18C H18C 106.7 . . ?
C20C C18C H18C 106.7 . . ?
C17C C18C H18C 106.7 . . ?
C18C C19C H19O 109.5 . . ?
C18C C19C H19P 109.5 . . ?
H19O C19C H19P 109.5 . . ?
C18C C19C H19R 109.5 . . ?
H19O C19C H19R 109.5 . . ?
H19P C19C H19R 109.5 . . ?
C18C C20C H20O 109.5 . . ?
C18C C20C H20P 109.5 . . ?
H20O C20C H20P 109.5 . . ?
C18C C20C H20R 109.5 . . ?
H20O C20C H20R 109.5 . . ?
H20P C20C H20R 109.5 . . ?
O20C C21C O19C 125.3(6) . . ?
O20C C21C C22C 116.0(6) . . ?
O19C C21C C22C 118.6(6) . . ?
C24C C22C C23C 112.8(9) . . ?
C24C C22C C21C 108.7(8) . . ?
C23C C22C C21C 113.3(6) . . ?
C24C C22C H22C 107.2 . . ?
C23C C22C H22C 107.2 . . ?
C21C C22C H22C 107.2 . . ?
C22C C23C H23A 109.5 . . ?
C22C C23C H23B 109.5 . . ?
H23A C23C H23B 109.5 . . ?
C22C C23C H23C 109.5 . . ?
H23A C23C H23C 109.5 . . ?
H23B C23C H23C 109.5 . . ?
C22C C24C H24G 109.5 . . ?
C22C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C22C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
O22C C25C O21C 125.5(7) . . ?
O22C C25C C26C 120.2(8) . . ?
O21C C25C C26C 114.2(7) . . ?
C28C C26C C25C 119.2(10) . . ?
C28C C26C C27' 133.0(12) . . ?
C25C C26C C27' 107.6(10) . . ?
C28C C26C C27C 108.9(12) . . ?
C25C C26C C27C 110.8(11) . . ?
C27' C26C C27C 45.4(12) . . ?
C28C C26C H26C 105.6 . . ?
C25C C26C H26C 105.6 . . ?
C27' C26C H26C 62.7 . . ?
C27C C26C H26C 105.6 . . ?
C26C C27C H27G 109.5 . . ?
C26C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C26C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C26C C27' H27J 109.5 . . ?
C26C C27' H27K 109.5 . . ?
H27J C27' H27K 109.5 . . ?
C26C C27' H27L 109.5 . . ?
H27J C27' H27L 109.5 . . ?
H27K C27' H27L 109.5 . . ?
C26C C28C H28D 109.5 . . ?
C26C C28C H28E 109.5 . . ?
H28D C28C H28E 109.5 . . ?
C26C C28C H28F 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
O24C C29C O23C 125.0(6) . . ?
O24C C29C C30C 118.5(6) . . ?
O23C C29C C30C 116.4(6) . . ?
C31C C30C C29C 112.5(7) . . ?
C31C C30C C32C 141.0(8) . . ?
C29C C30C C32C 106.4(7) . . ?
C31C C30C C32' 100.3(9) . . ?
C29C C30C C32' 107.2(8) . . ?
C32C C30C C32' 67.5(8) . . ?
C31C C30C H30C 90.1 . . ?
C29C C30C H30C 90.1 . . ?
C32C C30C H30C 90.1 . . ?
C32' C30C H30C 25.4 . . ?
C30C C31C H31G 109.5 . . ?
C30C C31C H31H 109.5 . . ?
H31G C31C H31H 109.5 . . ?
C30C C31C H31I 109.5 . . ?
H31G C31C H31I 109.5 . . ?
H31H C31C H31I 109.5 . . ?
C30C C32C H32G 109.5 . . ?
C30C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C30C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C30C C32' H32J 109.5 . . ?
C30C C32' H32K 109.5 . . ?
H32J C32' H32K 109.5 . . ?
C30C C32' H32L 109.5 . . ?
H32J C32' H32L 109.5 . . ?
H32K C32' H32L 109.5 . . ?
O25C C33C O26C 125.1(6) . . ?
O25C C33C C34C 118.4(6) . . ?
O26C C33C C34C 116.4(6) . . ?
C33C C34C C36C 107.3(7) . . ?
C33C C34C C35C 111.4(6) . . ?
C36C C34C C35C 108.2(7) . . ?
C33C C34C H34C 110.0 . . ?
C36C C34C H34C 110.0 . . ?
C35C C34C H34C 110.0 . . ?
C34C C35C H35D 109.5 . . ?
C34C C35C H35E 109.5 . . ?
H35D C35C H35E 109.5 . . ?
C34C C35C H35F 109.5 . . ?
H35D C35C H35F 109.5 . . ?
H35E C35C H35F 109.5 . . ?
C34C C36C H36G 109.5 . . ?
C34C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C34C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
O28C C37C O27C 125.6(5) . . ?
O28C C37C C38C 118.8(6) . . ?
O27C C37C C38C 115.3(6) . . ?
C40C C38C C37C 113.2(7) . . ?
C40C C38C C39C 110.8(8) . . ?
C37C C38C C39C 106.1(7) . . ?
C40C C38C H38C 108.9 . . ?
C37C C38C H38C 108.9 . . ?
C39C C38C H38C 108.9 . . ?
C38C C39C H39G 109.5 . . ?
C38C C39C H39H 109.5 . . ?
H39G C39C H39H 109.5 . . ?
C38C C39C H39I 109.5 . . ?
H39G C39C H39I 109.5 . . ?
H39H C39C H39I 109.5 . . ?
C38C C40C H40D 109.5 . . ?
C38C C40C H40E 109.5 . . ?
H40D C40C H40E 109.5 . . ?
C38C C40C H40F 109.5 . . ?
H40D C40C H40F 109.5 . . ?
H40E C40C H40F 109.5 . . ?
O30C C41C O29C 124.9(7) . . ?
O30C C41C C42C 117.9(7) . . ?
O29C C41C C42C 117.2(7) . . ?
C44C C42C C43C 121.0(9) . . ?
C44C C42C C41C 112.9(7) . . ?
C43C C42C C41C 116.5(8) . . ?
C44C C42C H42C 100.4 . . ?
C43C C42C H42C 100.4 . . ?
C41C C42C H42C 100.4 . . ?
C42C C43C H43A 109.5 . . ?
C42C C43C H43B 109.5 . . ?
H43A C43C H43B 109.5 . . ?
C42C C43C H43C 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
C42C C44C H44L 109.5 . . ?
C42C C44C H44M 109.5 . . ?
H44L C44C H44M 109.5 . . ?
C42C C44C H44N 109.5 . . ?
H44L C44C H44N 109.5 . . ?
H44M C44C H44N 109.5 . . ?
O32C C45C O31C 125.7(6) . . ?
O32C C45C C46C 119.0(6) . . ?
O31C C45C C46C 115.3(6) . . ?
C47C C46C C48C 122.2(8) . . ?
C47C C46C C48' 116.7(10) . . ?
C48C C46C C48' 63.7(9) . . ?
C47C C46C C45C 112.4(7) . . ?
C48C C46C C45C 115.2(7) . . ?
C48' C46C C45C 118.8(8) . . ?
C47C C46C H46C 100.7 . . ?
C48C C46C H46C 100.7 . . ?
C48' C46C H46C 37.3 . . ?
C45C C46C H46C 100.7 . . ?
C46C C47C H47G 109.5 . . ?
C46C C47C H47H 109.5 . . ?
H47G C47C H47H 109.5 . . ?
C46C C47C H47I 109.5 . . ?
H47G C47C H47I 109.5 . . ?
H47H C47C H47I 109.5 . . ?
C46C C48C H48G 109.5 . . ?
C46C C48C H48H 109.5 . . ?
H48G C48C H48H 109.5 . . ?
C46C C48C H48I 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
C46C C48' H48J 109.5 . . ?
C46C C48' H48K 109.5 . . ?
H48J C48' H48K 109.5 . . ?
C46C C48' H48L 109.5 . . ?
H48J C48' H48L 109.5 . . ?
H48K C48' H48L 109.5 . . ?
C50C C49C N1C 114.5(7) . . ?
C50C C49C H49E 108.6 . . ?
N1C C49C H49E 108.6 . . ?
C50C C49C H49F 108.6 . . ?
N1C C49C H49F 108.6 . . ?
H49E C49C H49F 107.6 . . ?
O33C C50C C49C 113.9(6) . . ?
O33C C50C H50E 108.8 . . ?
C49C C50C H50E 108.8 . . ?
O33C C50C H50F 108.8 . . ?
C49C C50C H50F 108.8 . . ?
H50E C50C H50F 107.7 . . ?
N1C C51C C52C 111.8(6) . . ?
N1C C51C H51A 109.3 . . ?
C52C C51C H51A 109.3 . . ?
N1C C51C H51B 109.3 . . ?
C52C C51C H51B 109.3 . . ?
H51A C51C H51B 107.9 . . ?
O34C C52C C51C 111.5(7) . . ?
O34C C52C H52E 109.3 . . ?
C51C C52C H52E 109.3 . . ?
O34C C52C H52F 109.3 . . ?
C51C C52C H52F 109.3 . . ?
H52E C52C H52F 108.0 . . ?
N1C C53C C54C 116.7(6) . . ?
N1C C53C H53C 108.1 . . ?
C54C C53C H53C 108.1 . . ?
N1C C53C H53D 108.1 . . ?
C54C C53C H53D 108.1 . . ?
H53C C53C H53D 107.3 . . ?
C55C C54C C53C 112.8(7) . . ?
C55C C54C H54C 109.0 . . ?
C53C C54C H54C 109.0 . . ?
C55C C54C H54D 109.0 . . ?
C53C C54C H54D 109.0 . . ?
H54C C54C H54D 107.8 . . ?
C54C C55C C56C 117.4(8) . . ?
C54C C55C H55C 107.9 . . ?
C56C C55C H55C 107.9 . . ?
C54C C55C H55D 107.9 . . ?
C56C C55C H55D 107.9 . . ?
H55C C55C H55D 107.2 . . ?
C55C C56C H56A 109.5 . . ?
C55C C56C H56B 109.5 . . ?
H56A C56C H56B 109.5 . . ?
C55C C56C H56C 109.5 . . ?
H56A C56C H56C 109.5 . . ?
H56B C56C H56C 109.5 . . ?
N2C C57C C58C 114.0(7) . . ?
N2C C57C H57C 108.8 . . ?
C58C C57C H57C 108.8 . . ?
N2C C57C H57D 108.8 . . ?
C58C C57C H57D 108.8 . . ?
H57C C57C H57D 107.7 . . ?
O35C C58C C57C 112.5(7) . . ?
O35C C58C H58C 109.1 . . ?
C57C C58C H58C 109.1 . . ?
O35C C58C H58D 109.1 . . ?
C57C C58C H58D 109.1 . . ?
H58C C58C H58D 107.8 . . ?
N2C C59C C60C 111.9(6) . . ?
N2C C59C H59C 109.2 . . ?
C60C C59C H59C 109.2 . . ?
N2C C59C H59D 109.2 . . ?
C60C C59C H59D 109.2 . . ?
H59C C59C H59D 107.9 . . ?
O36C C60C C59C 108.6(6) . . ?
O36C C60C H60E 110.0 . . ?
C59C C60C H60E 110.0 . . ?
O36C C60C H60F 110.0 . . ?
C59C C60C H60F 110.0 . . ?
H60E C60C H60F 108.4 . . ?
C62C C61C N2C 117.1(7) . . ?
C62C C61C H61E 108.0 . . ?
N2C C61C H61E 108.0 . . ?
C62C C61C H61F 108.0 . . ?
N2C C61C H61F 108.0 . . ?
H61E C61C H61F 107.3 . . ?
C61C C62C C63C 110.3(7) . . ?
C61C C62C H62A 109.6 . . ?
C63C C62C H62A 109.6 . . ?
C61C C62C H62B 109.6 . . ?
C63C C62C H62B 109.6 . . ?
H62A C62C H62B 108.1 . . ?
C64C C63C C62C 110.2(8) . . ?
C64C C63C H63E 109.6 . . ?
C62C C63C H63E 109.6 . . ?
C64C C63C H63F 109.6 . . ?
C62C C63C H63F 109.6 . . ?
H63E C63C H63F 108.1 . . ?
C63C C64C H64A 109.5 . . ?
C63C C64C H64B 109.5 . . ?
H64A C64C H64B 109.5 . . ?
C63C C64C H64C 109.5 . . ?
H64A C64C H64C 109.5 . . ?
H64B C64C H64C 109.5 . . ?
N3C C65C C66C 116.3(6) . . ?
N3C C65C H65C 108.2 . . ?
C66C C65C H65C 108.2 . . ?
N3C C65C H65D 108.2 . . ?
C66C C65C H65D 108.2 . . ?
H65C C65C H65D 107.4 . . ?
O37C C66C C65C 112.9(7) . . ?
O37C C66C H66C 109.0 . . ?
C65C C66C H66C 109.0 . . ?
O37C C66C H66D 109.0 . . ?
C65C C66C H66D 109.0 . . ?
H66C C66C H66D 107.8 . . ?
C68C C67C N3C 115.7(7) . . ?
C68C C67C H67C 108.4 . . ?
N3C C67C H67C 108.4 . . ?
C68C C67C H67D 108.4 . . ?
N3C C67C H67D 108.4 . . ?
H67C C67C H67D 107.4 . . ?
O38C C68C C67C 112.0(7) . . ?
O38C C68C H68E 109.2 . . ?
C67C C68C H68E 109.2 . . ?
O38C C68C H68F 109.2 . . ?
C67C C68C H68F 109.2 . . ?
H68E C68C H68F 107.9 . . ?
N3C C69C C70C 115.9(7) . . ?
N3C C69C H69C 108.3 . . ?
C70C C69C H69C 108.3 . . ?
N3C C69C H69D 108.3 . . ?
C70C C69C H69D 108.3 . . ?
H69C C69C H69D 107.4 . . ?
C71C C70C C69C 112.0(7) . . ?
C71C C70C H70C 109.2 . . ?
C69C C70C H70C 109.2 . . ?
C71C C70C H70D 109.2 . . ?
C69C C70C H70D 109.2 . . ?
H70C C70C H70D 107.9 . . ?
C70C C71C C72C 111.8(9) . . ?
C70C C71C H71C 109.3 . . ?
C72C C71C H71C 109.3 . . ?
C70C C71C H71D 109.3 . . ?
C72C C71C H71D 109.3 . . ?
H71C C71C H71D 107.9 . . ?
C71C C72C H72G 109.5 . . ?
C71C C72C H72H 109.5 . . ?
H72G C72C H72H 109.5 . . ?
C71C C72C H72I 109.5 . . ?
H72G C72C H72I 109.5 . . ?
H72H C72C H72I 109.5 . . ?
C51C N1C C49C 110.6(7) . . ?
C51C N1C C53C 113.7(6) . . ?
C49C N1C C53C 112.6(6) . . ?
C51C N1C Ni1C 106.5(4) . . ?
C49C N1C Ni1C 102.7(5) . . ?
C53C N1C Ni1C 110.0(4) . . ?
C57C N2C C59C 111.8(7) . . ?
C57C N2C C61C 111.2(6) . . ?
C59C N2C C61C 112.9(6) . . ?
C57C N2C Ni2C 103.0(5) . . ?
C59C N2C Ni2C 106.8(4) . . ?
C61C N2C Ni2C 110.6(4) . . ?
C65C N3C C69C 111.3(6) . . ?
C65C N3C C67C 113.1(7) . . ?
C69C N3C C67C 112.7(7) . . ?
C65C N3C Ni3C 102.9(4) . . ?
C69C N3C Ni3C 112.1(4) . . ?
C67C N3C Ni3C 104.1(4) . . ?
Ni1C O1C Zr6C 119.44(18) . . ?
Ni1C O1C Zr1C 97.54(16) . . ?
Zr6C O1C Zr1C 114.46(17) . . ?
Ni1C O1C Zr3C 95.74(15) . . ?
Zr6C O1C Zr3C 112.81(17) . . ?
Zr1C O1C Zr3C 114.86(17) . . ?
Ni2C O2C Zr5C 120.39(17) . . ?
Ni2C O2C Zr4C 94.78(15) . . ?
Zr5C O2C Zr4C 113.99(17) . . ?
Ni2C O2C Zr1C 97.37(16) . . ?
Zr5C O2C Zr1C 113.70(17) . . ?
Zr4C O2C Zr1C 114.47(17) . . ?
Zr1C O3C Zr5C 105.03(15) . . ?
Zr1C O3C Zr6C 104.83(16) . . ?
Zr5C O3C Zr6C 100.04(14) . . ?
Zr1C O3C H3M 115.1 . . ?
Zr5C O3C H3M 115.1 . . ?
Zr6C O3C H3M 115.1 . . ?
Zr3C O4C Zr4C 104.01(14) . . ?
Zr3C O4C Zr1C 103.50(15) . . ?
Zr4C O4C Zr1C 103.14(15) . . ?
Zr3C O4C H4M 114.9 . . ?
Zr4C O4C H4M 114.9 . . ?
Zr1C O4C H4M 114.9 . . ?
Zr6C O5C Zr2C 119.71(19) . . ?
Zr6C O5C Zr5C 117.99(19) . . ?
Zr2C O5C Zr5C 119.02(18) . . ?
Zr4C O6C Zr2C 104.62(16) . . ?
Zr4C O6C Zr5C 104.88(16) . . ?
Zr2C O6C Zr5C 100.67(15) . . ?
Zr4C O6C H6L 115.0 . . ?
Zr2C O6C H6L 115.0 . . ?
Zr5C O6C H6L 115.0 . . ?
Zr2C O7C Ni3C 119.86(18) . . ?
Zr2C O7C Zr4C 113.93(17) . . ?
Ni3C O7C Zr4C 96.42(15) . . ?
Zr2C O7C Zr3C 113.58(17) . . ?
Ni3C O7C Zr3C 96.41(15) . . ?
Zr4C O7C Zr3C 114.60(17) . . ?
Zr3C O8C Zr6C 105.05(15) . . ?
Zr3C O8C Zr2C 104.16(16) . . ?
Zr6C O8C Zr2C 101.27(15) . . ?
Zr3C O8C H8M 114.9 . . ?
Zr6C O8C H8M 114.9 . . ?
Zr2C O8C H8M 114.9 . . ?
C1C O9C Zr1C 140.2(5) . . ?
C5C O11C Zr2C 131.8(4) . . ?
C5C O12C Zr5C 133.6(4) . . ?
C9C O13C Zr2C 133.8(4) . . ?
C9C O14C Zr6C 135.1(4) . . ?
C13C O15C Zr2C 145.1(4) . . ?
C13C O16C Ni3C 128.1(4) . . ?
C17C O17C Zr2C 144.0(5) . . ?
C17C O18C Ni3C 126.9(4) . . ?
C21C O19C Zr6C 144.1(4) . . ?
C21C O20C Ni1C 127.1(4) . . ?
C25C O21C Zr4C 141.7(5) . . ?
C29C O23C Zr5C 144.9(4) . . ?
C29C O24C Ni2C 127.5(5) . . ?
C33C O25C Zr5C 141.2(4) . . ?
C33C O26C Ni2C 130.8(5) . . ?
C37C O27C Zr5C 133.6(4) . . ?
C37C O28C Zr6C 135.1(4) . . ?
C41C O29C Zr6C 143.7(4) . . ?
C41C O30C Ni1C 129.3(5) . . ?
C45C O31C Zr3C 141.9(5) . . ?
C50C O33C Ni1C 112.3(4) . . ?
C50C O33C Zr1C 145.1(4) . . ?
Ni1C O33C Zr1C 101.17(18) . . ?
C52C O34C Ni1C 106.1(4) . . ?
C52C O34C Zr3C 145.9(4) . . ?
Ni1C O34C Zr3C 100.66(18) . . ?
C58C O35C Ni2C 112.2(4) . . ?
C58C O35C Zr1C 144.8(4) . . ?
Ni2C O35C Zr1C 101.10(19) . . ?
C60C O36C Ni2C 107.4(4) . . ?
C60C O36C Zr4C 143.7(4) . . ?
Ni2C O36C Zr4C 99.48(19) . . ?
C66C O37C Ni3C 113.3(4) . . ?
C66C O37C Zr4C 143.4(4) . . ?
Ni3C O37C Zr4C 102.54(19) . . ?
C68C O38C Ni3C 107.2(4) . . ?
C68C O38C Zr3C 145.4(4) . . ?
Ni3C O38C Zr3C 102.49(19) . . ?
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
C1 C2 1.469(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.054(8) . ?
C3 N2 1.116(11) . ?
C3 C4 1.470(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Zr1A O36A 2.052(4) . ?
Zr1A O33A 2.065(4) . ?
Zr1A O9A 2.108(4) . ?
Zr1A O2A 2.151(4) . ?
Zr1A O1A 2.157(4) . ?
Zr1A O3A 2.166(4) . ?
Zr1A O4A 2.312(4) . ?
Zr1A Ni1A 3.1549(9) . ?
Zr1A Ni2A 3.1562(9) . ?
Zr1A Zr5A 3.5606(8) . ?
Zr1A Zr6A 3.5740(7) . ?
Zr1A Zr3A 3.6335(7) . ?
Zr2A O5A 2.069(4) . ?
Zr2A O7A 2.095(4) . ?
Zr2A O15A 2.177(4) . ?
Zr2A O17A 2.179(4) . ?
Zr2A O13A 2.194(4) . ?
Zr2A O11A 2.194(4) . ?
Zr2A O8A 2.316(4) . ?
Zr2A O6A 2.340(4) . ?
Zr2A Zr6A 3.5491(8) . ?
Zr2A Zr4A 3.5522(8) . ?
Zr2A Zr3A 3.5664(8) . ?
Zr2A Zr5A 3.5698(8) . ?
Zr3A O37A 2.051(4) . ?
Zr3A O35A 2.054(4) . ?
Zr3A O19A 2.110(4) . ?
Zr3A O2A 2.165(4) . ?
Zr3A O7A 2.168(4) . ?
Zr3A O8A 2.171(4) . ?
Zr3A O4A 2.328(4) . ?
Zr3A Ni3A 3.1489(9) . ?
Zr3A Ni2A 3.1722(9) . ?
Zr3A Zr6A 3.5517(8) . ?
Zr4A O34A 2.055(4) . ?
Zr4A O38A 2.074(4) . ?
Zr4A O21A 2.099(4) . ?
Zr4A O7A 2.138(4) . ?
Zr4A O1A 2.144(4) . ?
Zr4A O6A 2.154(4) . ?
Zr4A O4A 2.332(4) . ?
Zr4A Ni3A 3.1488(9) . ?
Zr4A Ni1A 3.1604(9) . ?
Zr4A Zr5A 3.5688(7) . ?
Zr5A O5A 2.066(4) . ?
Zr5A O1A 2.116(4) . ?
Zr5A O27A 2.152(4) . ?
Zr5A O25A 2.187(4) . ?
Zr5A O14A 2.200(4) . ?
Zr5A O23A 2.201(4) . ?
Zr5A O3A 2.329(4) . ?
Zr5A O6A 2.333(4) . ?
Zr5A Zr6A 3.5501(8) . ?
Zr6A O5A 2.059(4) . ?
Zr6A O2A 2.101(4) . ?
Zr6A O29A 2.168(4) . ?
Zr6A O31A 2.179(4) . ?
Zr6A O24A 2.188(4) . ?
Zr6A O12A 2.205(4) . ?
Zr6A O8A 2.305(4) . ?
Zr6A O3A 2.321(3) . ?
Ni1A O26A 2.017(4) . ?
Ni1A O28A 2.028(5) . ?
Ni1A O34A 2.038(4) . ?
Ni1A O33A 2.058(4) . ?
Ni1A O1A 2.072(4) . ?
Ni1A N1A 2.089(5) . ?
Ni2A O30A 2.030(5) . ?
Ni2A O36A 2.037(4) . ?
Ni2A O35A 2.045(4) . ?
Ni2A O32A 2.047(4) . ?
Ni2A O2A 2.072(4) . ?
Ni2A N2A 2.098(5) . ?
Ni3A O18A 2.014(5) . ?
Ni3A O16A 2.028(5) . ?
Ni3A O37A 2.034(4) . ?
Ni3A O38A 2.055(4) . ?
Ni3A N3A 2.080(5) . ?
Ni3A O7A 2.092(4) . ?
C1A O10A 1.229(7) . ?
C1A O9A 1.306(7) . ?
C1A C2A 1.505(9) . ?
C2A C3A 1.502(10) . ?
C2A C4A 1.510(12) . ?
C2A H2A 1.0000 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A O12A 1.254(8) . ?
C5A O11A 1.277(8) . ?
C5A C6A 1.517(9) . ?
C6A C7A 1.490(12) . ?
C6A C8A 1.544(10) . ?
C6A H6A 1.0000 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A O13A 1.247(8) . ?
C9A O14A 1.278(7) . ?
C9A C10A 1.372(5) . ?
C10A C11A 1.369(5) . ?
C10A C12A 1.370(5) . ?
C10A H10A 1.0000 . ?
C11A H11G 0.9800 . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A O15A 1.234(8) . ?
C13A O16A 1.236(8) . ?
C13A C14A 1.560(11) . ?
C14A C15A 1.312(14) . ?
C14A C16A 1.456(13) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A O18A 1.260(8) . ?
C17A O17A 1.278(8) . ?
C17A C18A 1.524(8) . ?
C18A C20A 1.540(5) . ?
C18A C19' 1.540(4) . ?
C18A C19A 1.540(5) . ?
C18A C20' 1.552(14) . ?
C18A H18A 0.9602 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19G 1.3610 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C19' H18A 1.0750 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C19' H19G 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C20' H20G 0.9800 . ?
C21A O20A 1.238(9) . ?
C21A O19A 1.293(9) . ?
C21A C22A 1.507(11) . ?
C22A C24A 1.497(15) . ?
C22A C23A 1.512(16) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A O22A 1.210(9) . ?
C25A O21A 1.281(9) . ?
C25A C26A 1.581(11) . ?
C26A C28A 1.410(13) . ?
C26A C27A 1.554(15) . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C29A O24A 1.242(8) . ?
C29A O23A 1.277(8) . ?
C29A C30A 1.533(9) . ?
C30A C32A 1.312(13) . ?
C30A C31A 1.455(11) . ?
C30A H30A 1.0000 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A O25A 1.238(7) . ?
C33A O26A 1.262(7) . ?
C33A C34A 1.536(9) . ?
C34A C36A 1.393(10) . ?
C34A C35A 1.484(9) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A O28A 1.238(8) . ?
C37A O27A 1.274(8) . ?
C37A C38A 1.502(10) . ?
C38A C39A 1.466(11) . ?
C38A C40A 1.578(11) . ?
C38A H38A 1.0000 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A O29A 1.250(8) . ?
C41A O30A 1.260(8) . ?
C41A C42A 1.565(10) . ?
C42A C44A 1.380(15) . ?
C42A C43A 1.547(13) . ?
C42A H42A 1.0000 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A O31A 1.232(7) . ?
C45A O32A 1.275(7) . ?
C45A C46A 1.521(8) . ?
C46A C47A 1.492(10) . ?
C46A C48A 1.499(10) . ?
C46A H46A 1.0000 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A N1A 1.484(9) . ?
C49A C50A 1.520(9) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A O33A 1.395(7) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A N1A 1.488(9) . ?
C51A C52A 1.515(9) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A O34A 1.397(6) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A N1A 1.468(8) . ?
C53A C54A 1.521(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.519(10) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.581(13) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A N2A 1.469(9) . ?
C57A C58A 1.477(10) . ?
C57A H57E 0.9900 . ?
C57A H57F 0.9900 . ?
C58A O35A 1.395(7) . ?
C58A H58E 0.9900 . ?
C58A H58F 0.9900 . ?
C59A N2A 1.479(10) . ?
C59A C60A 1.492(11) . ?
C59A H59E 0.9900 . ?
C59A H59F 0.9900 . ?
C60A O36A 1.412(8) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A N2A 1.469(8) . ?
C61A C62A 1.513(10) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C62A C63A 1.509(12) . ?
C62A H62E 0.9900 . ?
C62A H62F 0.9900 . ?
C63A C64A 1.463(12) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64G 0.9800 . ?
C64A H64H 0.9800 . ?
C64A H64I 0.9800 . ?
C65A C66A 1.360(12) . ?
C65A N3A 1.438(11) . ?
C65A H65E 0.9900 . ?
C65A H65F 0.9900 . ?
C66A O37A 1.390(7) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A C68A 1.397(10) . ?
C67A N3A 1.431(10) . ?
C67A H67E 0.9900 . ?
C67A H67F 0.9900 . ?
C68A O38A 1.371(7) . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
C69A C70A 1.444(11) . ?
C69A N3A 1.463(9) . ?
C69A H69E 0.9900 . ?
C69A H69F 0.9900 . ?
C70A C71A 1.539(13) . ?
C70A H70E 0.9900 . ?
C70A H70F 0.9900 . ?
C71A C72A 1.554(15) . ?
C71A H71E 0.9900 . ?
C71A H71F 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
O3A H3K 0.9000 . ?
O4A H4K 0.9499 . ?
O6A H6M 0.8992 . ?
O8A H8K 0.8999 . ?
Zr1B O33B 2.064(4) . ?
Zr1B O35B 2.068(4) . ?
Zr1B O9B 2.112(4) . ?
Zr1B O2B 2.136(4) . ?
Zr1B O3B 2.164(4) . ?
Zr1B O1B 2.172(4) . ?
Zr1B O4B 2.312(4) . ?
Zr1B Ni1B 3.1601(10) . ?
Zr1B Ni2B 3.1727(9) . ?
Zr1B Zr5B 3.5491(8) . ?
Zr1B Zr6B 3.5750(8) . ?
Zr1B Zr3B 3.6328(8) . ?
Zr2B O5B 2.053(4) . ?
Zr2B O7B 2.108(4) . ?
Zr2B O15B 2.175(4) . ?
Zr2B O17B 2.175(4) . ?
Zr2B O13B 2.191(4) . ?
Zr2B O11B 2.195(4) . ?
Zr2B O8B 2.323(4) . ?
Zr2B O6B 2.336(4) . ?
Zr2B Zr6B 3.5426(8) . ?
Zr2B Zr4B 3.5530(8) . ?
Zr2B Zr5B 3.5647(8) . ?
Zr2B Zr3B 3.5670(8) . ?
Zr3B O38B 2.042(4) . ?
Zr3B O34B 2.065(4) . ?
Zr3B O19B 2.108(4) . ?
Zr3B O1B 2.135(4) . ?
Zr3B O7B 2.152(4) . ?
Zr3B O8B 2.170(4) . ?
Zr3B O4B 2.318(4) . ?
Zr3B Ni1B 3.1633(10) . ?
Zr3B Ni3B 3.1696(10) . ?
Zr3B Zr6B 3.5415(8) . ?
Zr4B O36B 2.042(4) . ?
Zr4B O37B 2.064(4) . ?
Zr4B O21B 2.109(4) . ?
Zr4B O7B 2.146(4) . ?
Zr4B O6B 2.156(4) . ?
Zr4B O2B 2.164(3) . ?
Zr4B O4B 2.329(4) . ?
Zr4B Ni3B 3.1428(9) . ?
Zr4B Ni2B 3.1608(9) . ?
Zr4B Zr5B 3.5707(7) . ?
Zr5B O5B 2.076(4) . ?
Zr5B O2B 2.103(4) . ?
Zr5B O23B 2.144(4) . ?
Zr5B O25B 2.195(4) . ?
Zr5B O14B 2.197(4) . ?
Zr5B O27B 2.201(4) . ?
Zr5B O3B 2.320(4) . ?
Zr5B O6B 2.329(4) . ?
Zr5B Zr6B 3.5553(8) . ?
Zr6B O5B 2.062(4) . ?
Zr6B O1B 2.107(4) . ?
Zr6B O31B 2.160(4) . ?
Zr6B O28B 2.193(4) . ?
Zr6B O29B 2.198(5) . ?
Zr6B O12B 2.224(4) . ?
Zr6B O8B 2.302(4) . ?
Zr6B O3B 2.318(4) . ?
Ni1B O32B 2.029(5) . ?
Ni1B O30B 2.035(5) . ?
Ni1B O33B 2.035(4) . ?
Ni1B O34B 2.056(5) . ?
Ni1B O1B 2.073(4) . ?
Ni1B N1B 2.103(5) . ?
Ni2B O26B 2.019(4) . ?
Ni2B O36B 2.020(4) . ?
Ni2B O24B 2.041(5) . ?
Ni2B O35B 2.042(4) . ?
Ni2B N2B 2.080(5) . ?
Ni2B O2B 2.091(4) . ?
Ni3B O16B 1.992(4) . ?
Ni3B O18B 2.020(4) . ?
Ni3B O38B 2.033(4) . ?
Ni3B O37B 2.060(4) . ?
Ni3B N3B 2.072(5) . ?
Ni3B O7B 2.081(4) . ?
C1B O10B 1.206(8) . ?
C1B O9B 1.296(8) . ?
C1B C2B 1.517(10) . ?
C2B C4B 1.487(12) . ?
C2B C3B 1.544(12) . ?
C2B H2B 1.0000 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B O11B 1.226(8) . ?
C5B O12B 1.263(8) . ?
C5B C6B 1.508(9) . ?
C6B C7B 1.410(12) . ?
C6B C8B 1.477(13) . ?
C6B H6B 1.0000 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B O14B 1.257(7) . ?
C9B O13B 1.258(7) . ?
C9B C10B 1.555(9) . ?
C10B C12B 1.419(15) . ?
C10B C11B 1.425(13) . ?
C10B C12' 1.432(16) . ?
C10B H10B 1.0000 . ?
C11B H11K 0.9800 . ?
C11B H11L 0.9800 . ?
C11B H11M 0.9800 . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C12B H12I 0.9800 . ?
C12' H12J 0.9800 . ?
C12' H12K 0.9800 . ?
C12' H12L 0.9800 . ?
C13B O16B 1.252(8) . ?
C13B O15B 1.255(8) . ?
C13B C14B 1.529(9) . ?
C14B C16B 1.450(15) . ?
C14B C15B 1.519(14) . ?
C14B H14B 1.0000 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C16B H16I 0.9800 . ?
C17B O18B 1.270(8) . ?
C17B O17B 1.278(7) . ?
C17B C18B 1.511(10) . ?
C18B C19B 1.396(12) . ?
C18B C20B 1.500(12) . ?
C18B H18B 1.0000 . ?
C19B H19K 0.9800 . ?
C19B H19L 0.9800 . ?
C19B H19M 0.9800 . ?
C20B H20K 0.9800 . ?
C20B H20L 0.9800 . ?
C20B H20M 0.9800 . ?
C21B O20B 1.204(10) . ?
C21B O19B 1.305(10) . ?
C21B C22B 1.547(11) . ?
C22B C24B 1.285(16) . ?
C22B C23B 1.475(14) . ?
C22B H22B 1.0000 . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B O22B 1.239(8) . ?
C25B O21B 1.297(8) . ?
C25B C26B 1.501(10) . ?
C26B C27B 1.444(12) . ?
C26B C28B 1.548(10) . ?
C26B H26B 1.0000 . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C29B O24B 1.248(8) . ?
C29B O23B 1.267(7) . ?
C29B C30B 1.511(9) . ?
C30B C31B 1.510(11) . ?
C30B C32B 1.517(11) . ?
C30B H30B 1.0000 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33B O25B 1.241(7) . ?
C33B O26B 1.253(8) . ?
C33B C34B 1.536(9) . ?
C34B C35B 1.459(11) . ?
C34B C36B 1.481(13) . ?
C34B H34B 1.0000 . ?
C35B H35G 0.9800 . ?
C35B H35H 0.9800 . ?
C35B H35I 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B O28B 1.248(7) . ?
C37B O27B 1.255(7) . ?
C37B C38B 1.531(9) . ?
C38B C40B 1.359(12) . ?
C38B C39B 1.411(12) . ?
C38B H38B 1.0000 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41B O29B 1.230(9) . ?
C41B O30B 1.262(9) . ?
C41B C42B 1.511(10) . ?
C42B C44B 1.332(12) . ?
C42B C44' 1.334(12) . ?
C42B C43B 1.492(15) . ?
C42B H42B 1.0000 . ?
C43B H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C44' H44I 0.9800 . ?
C44' H44J 0.9800 . ?
C44' H44K 0.9800 . ?
C45B O32B 1.249(8) . ?
C45B O31B 1.294(8) . ?
C45B C46B 1.515(9) . ?
C46B C47B 1.510(10) . ?
C46B C48B 1.533(9) . ?
C46B H46B 1.0000 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B N1B 1.465(10) . ?
C49B C50B 1.515(10) . ?
C49B H49A 0.9900 . ?
C49B H49B 0.9900 . ?
C50B O33B 1.400(7) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B N1B 1.476(9) . ?
C51B C52B 1.500(10) . ?
C51B H51E 0.9900 . ?
C51B H51F 0.9900 . ?
C52B O34B 1.414(8) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B N1B 1.470(9) . ?
C53B C54B 1.522(11) . ?
C53B H53E 0.9900 . ?
C53B H53F 0.9900 . ?
C54B C55B 1.417(14) . ?
C54B H54E 0.9900 . ?
C54B H54F 0.9900 . ?
C55B C56B 1.269(15) . ?
C55B H55E 0.9900 . ?
C55B H55F 0.9900 . ?
C56B H56G 0.9800 . ?
C56B H56H 0.9800 . ?
C56B H56I 0.9800 . ?
C57B N2B 1.444(11) . ?
C57B C58B 1.507(11) . ?
C57B H57A 0.9900 . ?
C57B H57B 0.9900 . ?
C58B O35B 1.427(7) . ?
C58B H58A 0.9900 . ?
C58B H58B 0.9900 . ?
C59B N2B 1.492(8) . ?
C59B C60B 1.502(9) . ?
C59B H59A 0.9900 . ?
C59B H59B 0.9900 . ?
C60B O36B 1.410(7) . ?
C60B H60A 0.9900 . ?
C60B H60B 0.9900 . ?
C61B N2B 1.484(8) . ?
C61B C62B 1.546(10) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.513(11) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.427(12) . ?
C63B H63A 0.9900 . ?
C63B H63B 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B C66B 1.438(10) . ?
C65B N3B 1.532(9) . ?
C65B H65A 0.9900 . ?
C65B H65B 0.9900 . ?
C66B O38B 1.412(8) . ?
C66B H66E 0.9900 . ?
C66B H66F 0.9900 . ?
C67B N3B 1.472(9) . ?
C67B C68B 1.488(10) . ?
C67B H67A 0.9900 . ?
C67B H67B 0.9900 . ?
C68B O37B 1.396(7) . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?
C69B N3B 1.462(8) . ?
C69B C70B 1.528(9) . ?
C69B H69A 0.9900 . ?
C69B H69B 0.9900 . ?
C70B C71B 1.455(11) . ?
C70B H70A 0.9900 . ?
C70B H70B 0.9900 . ?
C71B C72B 1.530(11) . ?
C71B H71A 0.9900 . ?
C71B H71B 0.9900 . ?
C72B H72A 0.9800 . ?
C72B H72B 0.9800 . ?
C72B H72C 0.9800 . ?
O3B H3L 0.9002 . ?
O4B H4L 0.9499 . ?
O6B H6K 0.8997 . ?
O8B H8L 0.9000 . ?
Zr1C O33C 2.061(4) . ?
Zr1C O35C 2.070(4) . ?
Zr1C O9C 2.117(4) . ?
Zr1C O1C 2.130(4) . ?
Zr1C O2C 2.151(4) . ?
Zr1C O3C 2.181(4) . ?
Zr1C O4C 2.314(4) . ?
Zr1C Ni1C 3.1701(11) . ?
Zr1C Ni2C 3.1756(11) . ?
Zr1C Zr5C 3.5579(8) . ?
Zr1C Zr6C 3.5628(8) . ?
Zr1C Zr4C 3.6142(8) . ?
Zr2C O5C 2.069(4) . ?
Zr2C O7C 2.082(4) . ?
Zr2C O13C 2.180(4) . ?
Zr2C O17C 2.187(4) . ?
Zr2C O15C 2.195(4) . ?
Zr2C O11C 2.213(4) . ?
Zr2C O6C 2.311(4) . ?
Zr2C O8C 2.312(4) . ?
Zr2C Zr3C 3.5437(8) . ?
Zr2C Zr4C 3.5450(8) . ?
Zr2C Zr6C 3.5667(8) . ?
Zr2C Zr5C 3.5671(8) . ?
Zr3C O38C 2.043(4) . ?
Zr3C O34C 2.049(5) . ?
Zr3C O31C 2.139(5) . ?
Zr3C O7C 2.154(4) . ?
Zr3C O1C 2.162(4) . ?
Zr3C O8C 2.179(4) . ?
Zr3C O4C 2.292(4) . ?
Zr3C Ni1C 3.1499(10) . ?
Zr3C Ni3C 3.1808(10) . ?
Zr3C Zr6C 3.5561(8) . ?
Zr4C O37C 2.045(4) . ?
Zr4C O36C 2.050(4) . ?
Zr4C O21C 2.127(5) . ?
Zr4C O7C 2.147(4) . ?
Zr4C O2C 2.147(4) . ?
Zr4C O6C 2.167(4) . ?
Zr4C O4C 2.300(4) . ?
Zr4C Ni2C 3.1091(10) . ?
Zr4C Ni3C 3.1759(10) . ?
Zr4C Zr5C 3.5606(8) . ?
Zr5C O5C 2.071(4) . ?
Zr5C O2C 2.099(4) . ?
Zr5C O23C 2.153(4) . ?
Zr5C O27C 2.170(4) . ?
Zr5C O12C 2.204(5) . ?
Zr5C O25C 2.205(5) . ?
Zr5C O3C 2.302(4) . ?
Zr5C O6C 2.323(4) . ?
Zr5C Zr6C 3.5373(8) . ?
Zr6C O5C 2.056(4) . ?
Zr6C O1C 2.107(4) . ?
Zr6C O19C 2.176(4) . ?
Zr6C O28C 2.185(4) . ?
Zr6C O14C 2.195(4) . ?
Zr6C O29C 2.197(4) . ?
Zr6C O8C 2.301(4) . ?
Zr6C O3C 2.314(4) . ?
Ni1C O30C 2.014(5) . ?
Ni1C O33C 2.043(5) . ?
Ni1C O34C 2.043(4) . ?
Ni1C O20C 2.052(5) . ?
Ni1C O1C 2.085(4) . ?
Ni1C N1C 2.099(6) . ?
Ni2C O26C 2.005(5) . ?
Ni2C O36C 2.025(4) . ?
Ni2C O35C 2.043(4) . ?
Ni2C O24C 2.057(5) . ?
Ni2C O2C 2.077(4) . ?
Ni2C N2C 2.086(6) . ?
Ni3C O16C 2.025(5) . ?
Ni3C O37C 2.027(4) . ?
Ni3C O18C 2.033(5) . ?
Ni3C O38C 2.035(5) . ?
Ni3C O7C 2.113(4) . ?
Ni3C N3C 2.116(6) . ?
C1C O10C 1.216(9) . ?
C1C O9C 1.310(8) . ?
C1C C2C 1.561(10) . ?
C2C C3C 1.450(14) . ?
C2C C4C 1.481(12) . ?
C2C H2C 1.0000 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C5C O12C 1.240(8) . ?
C5C O11C 1.254(7) . ?
C5C C6C 1.549(9) . ?
C6C C7C 1.443(13) . ?
C6C C8C 1.470(13) . ?
C6C H6C 1.0000 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C O14C 1.245(8) . ?
C9C O13C 1.284(8) . ?
C9C C10C 1.555(8) . ?
C10C C12C 1.503(14) . ?
C10C C11' 1.660(8) . ?
C10C C11C 1.662(7) . ?
C10C H10C 1.0000 . ?
C11C H11A 0.9800 . ?
C11C H11B 0.9800 . ?
C11C H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12C H12A 0.9800 . ?
C12C H12B 0.9800 . ?
C12C H12C 0.9800 . ?
C13C O15C 1.248(8) . ?
C13C O16C 1.254(8) . ?
C13C C14C 1.520(11) . ?
C14C C16C 1.385(17) . ?
C14C C15C 1.443(14) . ?
C14C H14C 1.0000 . ?
C15C H15D 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C16C H16A 0.9800 . ?
C16C H16B 0.9800 . ?
C16C H16C 0.9800 . ?
C17C O17C 1.243(8) . ?
C17C O18C 1.247(8) . ?
C17C C18C 1.500(10) . ?
C18C C19C 1.459(12) . ?
C18C C20C 1.463(15) . ?
C18C H18C 1.0000 . ?
C19C H19O 0.9800 . ?
C19C H19P 0.9800 . ?
C19C H19R 0.9800 . ?
C20C H20O 0.9800 . ?
C20C H20P 0.9800 . ?
C20C H20R 0.9800 . ?
C21C O20C 1.262(8) . ?
C21C O19C 1.262(8) . ?
C21C C22C 1.509(9) . ?
C22C C24C 1.438(16) . ?
C22C C23C 1.483(12) . ?
C22C H22C 1.0000 . ?
C23C H23A 0.9800 . ?
C23C H23B 0.9800 . ?
C23C H23C 0.9800 . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C O22C 1.248(9) . ?
C25C O21C 1.279(9) . ?
C25C C26C 1.520(12) . ?
C26C C28C 1.275(15) . ?
C26C C27' 1.569(18) . ?
C26C C27C 1.571(17) . ?
C26C H26C 1.0000 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C27' H27J 0.9800 . ?
C27' H27K 0.9800 . ?
C27' H27L 0.9800 . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C28C H28F 0.9800 . ?
C29C O24C 1.228(8) . ?
C29C O23C 1.294(8) . ?
C29C C30C 1.556(10) . ?
C30C C31C 1.489(14) . ?
C30C C32C 1.628(11) . ?
C30C C32' 1.628(12) . ?
C30C H30C 1.0000 . ?
C31C H31G 0.9800 . ?
C31C H31H 0.9800 . ?
C31C H31I 0.9800 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C32' H32J 0.9800 . ?
C32' H32K 0.9800 . ?
C32' H32L 0.9800 . ?
C33C O25C 1.262(8) . ?
C33C O26C 1.265(8) . ?
C33C C34C 1.501(10) . ?
C34C C36C 1.506(12) . ?
C34C C35C 1.520(12) . ?
C34C H34C 1.0000 . ?
C35C H35D 0.9800 . ?
C35C H35E 0.9800 . ?
C35C H35F 0.9800 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C O28C 1.255(7) . ?
C37C O27C 1.273(8) . ?
C37C C38C 1.518(9) . ?
C38C C40C 1.475(11) . ?
C38C C39C 1.619(13) . ?
C38C H38C 1.0000 . ?
C39C H39G 0.9800 . ?
C39C H39H 0.9800 . ?
C39C H39I 0.9800 . ?
C40C H40D 0.9800 . ?
C40C H40E 0.9800 . ?
C40C H40F 0.9800 . ?
C41C O30C 1.240(9) . ?
C41C O29C 1.271(9) . ?
C41C C42C 1.505(10) . ?
C42C C44C 1.430(14) . ?
C42C C43C 1.454(13) . ?
C42C H42C 1.0000 . ?
C43C H43A 0.9800 . ?
C43C H43B 0.9800 . ?
C43C H43C 0.9800 . ?
C44C H44L 0.9800 . ?
C44C H44M 0.9800 . ?
C44C H44N 0.9800 . ?
C45C O32C 1.221(9) . ?
C45C O31C 1.256(9) . ?
C45C C46C 1.508(9) . ?
C46C C47C 1.418(12) . ?
C46C C48C 1.441(11) . ?
C46C C48' 1.442(11) . ?
C46C H46C 1.0000 . ?
C47C H47G 0.9800 . ?
C47C H47H 0.9800 . ?
C47C H47I 0.9800 . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
C48' H48J 0.9800 . ?
C48' H48K 0.9800 . ?
C48' H48L 0.9800 . ?
C49C C50C 1.465(12) . ?
C49C N1C 1.486(11) . ?
C49C H49E 0.9900 . ?
C49C H49F 0.9900 . ?
C50C O33C 1.395(8) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C N1C 1.445(9) . ?
C51C C52C 1.487(11) . ?
C51C H51A 0.9900 . ?
C51C H51B 0.9900 . ?
C52C O34C 1.382(9) . ?
C52C H52E 0.9900 . ?
C52C H52F 0.9900 . ?
C53C N1C 1.507(10) . ?
C53C C54C 1.508(10) . ?
C53C H53C 0.9900 . ?
C53C H53D 0.9900 . ?
C54C C55C 1.491(12) . ?
C54C H54C 0.9900 . ?
C54C H54D 0.9900 . ?
C55C C56C 1.529(13) . ?
C55C H55C 0.9900 . ?
C55C H55D 0.9900 . ?
C56C H56A 0.9800 . ?
C56C H56B 0.9800 . ?
C56C H56C 0.9800 . ?
C57C N2C 1.461(11) . ?
C57C C58C 1.472(12) . ?
C57C H57C 0.9900 . ?
C57C H57D 0.9900 . ?
C58C O35C 1.406(8) . ?
C58C H58C 0.9900 . ?
C58C H58D 0.9900 . ?
C59C N2C 1.479(9) . ?
C59C C60C 1.547(11) . ?
C59C H59C 0.9900 . ?
C59C H59D 0.9900 . ?
C60C O36C 1.435(9) . ?
C60C H60E 0.9900 . ?
C60C H60F 0.9900 . ?
C61C C62C 1.482(10) . ?
C61C N2C 1.511(10) . ?
C61C H61E 0.9900 . ?
C61C H61F 0.9900 . ?
C62C C63C 1.548(12) . ?
C62C H62A 0.9900 . ?
C62C H62B 0.9900 . ?
C63C C64C 1.537(12) . ?
C63C H63E 0.9900 . ?
C63C H63F 0.9900 . ?
C64C H64A 0.9800 . ?
C64C H64B 0.9800 . ?
C64C H64C 0.9800 . ?
C65C N3C 1.451(10) . ?
C65C C66C 1.462(11) . ?
C65C H65C 0.9900 . ?
C65C H65D 0.9900 . ?
C66C O37C 1.399(8) . ?
C66C H66C 0.9900 . ?
C66C H66D 0.9900 . ?
C67C C68C 1.432(11) . ?
C67C N3C 1.475(11) . ?
C67C H67C 0.9900 . ?
C67C H67D 0.9900 . ?
C68C O38C 1.403(8) . ?
C68C H68E 0.9900 . ?
C68C H68F 0.9900 . ?
C69C N3C 1.461(9) . ?
C69C C70C 1.548(10) . ?
C69C H69C 0.9900 . ?
C69C H69D 0.9900 . ?
C70C C71C 1.487(12) . ?
C70C H70C 0.9900 . ?
C70C H70D 0.9900 . ?
C71C C72C 1.549(14) . ?
C71C H71C 0.9900 . ?
C71C H71D 0.9900 . ?
C72C H72G 0.9800 . ?
C72C H72H 0.9800 . ?
C72C H72I 0.9800 . ?
O3C H3M 0.8999 . ?
O4C H4M 0.9500 . ?
O6C H6L 0.8996 . ?
O8C H8M 0.9003 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3A H3K O10A 0.90 1.81 2.651(6) 153.7 .
O3B H3L O10B 0.90 1.83 2.667(6) 153.5 .
O3C H3M O10C 0.90 1.80 2.644(6) 154.2 .
O4C H4M N1 0.95 1.98 2.925(8) 177.3 .
O6B H6K O22B 0.90 1.86 2.695(6) 153.9 .
O6C H6L O22C 0.90 1.84 2.680(6) 155.4 .
O6A H6M O22A 0.90 1.86 2.694(6) 153.8 .
O8B H8L O20B 0.90 1.78 2.624(6) 154.3 .
O8C H8M O32C 0.90 1.82 2.662(6) 154.8 .
O8A H8K O20A 0.90 1.80 2.645(6) 155.0 .
