#------------------------------------------------------------------------------
#$Date: 2017-03-04 06:49:40 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/56/4125681.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_4125681
loop_
_publ_author_name
'Zhang, Chen'
'Patil, Rahul S.'
'Liu, Chong'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Controlled 2D Assembly of Nickel-Seamed Hexameric Pyrogallol[4]arene
 Nanocapsules.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2920
_journal_page_last               2923
_journal_paper_doi               10.1021/jacs.7b00037
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         6(C40H36O16)2(C3H6NO)40O24Ni
_chemical_formula_sum            'C246 H204 N2 Ni24 O138'
_chemical_formula_weight         6805.14
_chemical_name_common            'PgC3OH, DMF, Ni'
_chemical_name_systematic
'C-propan-3-ol pyrogallol[4]arene, dimethylformamide, nickel'
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-11 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.9790(10)
_cell_length_b                   37.9790(10)
_cell_length_c                   22.4734(7)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.99
_cell_measurement_theta_min      2.33
_cell_volume                     28072.8(14)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            255971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        61.314
_diffrn_reflns_theta_max         61.314
_diffrn_reflns_theta_min         1.966
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             10410
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.694
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         28830
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.989
_refine_ls_R_factor_all          0.2247
_refine_ls_R_factor_gt           0.1573
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4324
_refine_ls_wR_factor_ref         0.5132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17052
_reflns_number_total             28830
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b00037_si_002.cif
_cod_data_source_block           0
_cod_original_cell_volume        28072.8(17)
_cod_database_code               4125681
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.647
_shelx_estimated_absorpt_t_max   0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni2 Ni 0.88171(5) 0.50200(6) 0.52021(9) 0.0624(5) Uani 1 1 d . .
Ni10 Ni 0.77826(6) 0.90710(5) 0.55980(9) 0.0641(5) Uani 1 1 d . .
Ni9 Ni 0.79540(6) 0.81534(6) 0.43807(9) 0.0677(6) Uani 1 1 d . .
Ni5 Ni 0.71353(5) 0.54203(6) 0.64243(9) 0.0663(5) Uani 1 1 d . .
Ni12 Ni 1.03061(6) 0.85936(6) 0.69665(9) 0.0704(6) Uani 1 1 d . .
Ni11 Ni 0.93784(6) 0.98890(6) 0.82038(10) 0.0704(6) Uani 1 1 d . .
Ni7 Ni 0.50104(6) 0.32461(5) 0.38246(9) 0.0694(6) Uani 1 1 d . .
Ni6 Ni 0.59924(6) 0.48030(6) 0.64313(9) 0.0748(6) Uani 1 1 d . .
Ni8 Ni 0.72246(6) 0.39233(6) 0.26545(11) 0.0733(6) Uani 1 1 d . .
Ni1 Ni 0.81879(7) 0.55265(7) 0.52046(10) 0.0803(7) Uani 1 1 d . .
Ni4 Ni 0.65798(6) 0.48493(7) 0.78048(10) 0.0780(6) Uani 1 1 d . .
Ni3 Ni 0.66311(7) 0.38892(7) 0.90741(12) 0.0889(7) Uani 1 1 d . .
O00D O 0.7709(2) 0.8018(2) 0.5222(4) 0.068(2) Uani 1 1 d . .
O00E O 0.9747(2) 0.8880(2) 0.8187(3) 0.0665(19) Uani 1 1 d . .
O3A O 0.9051(2) 0.5120(2) 0.6039(4) 0.0639(19) Uani 1 1 d . .
O00G O 0.8624(2) 0.7517(2) 0.5215(4) 0.073(2) Uani 1 1 d . .
O00H O 0.8272(2) 0.9275(2) 0.7552(4) 0.072(2) Uani 1 1 d . .
O00I O 0.9206(2) 0.7636(2) 0.5858(3) 0.0632(19) Uani 1 1 d . .
O7B O 0.5341(2) 0.4384(2) 0.4986(3) 0.0640(19) Uani 1 1 d . .
O00K O 0.8826(2) 0.9372(2) 0.8193(4) 0.071(2) Uani 1 1 d . .
O6B O 0.5841(2) 0.4921(2) 0.5622(4) 0.069(2) Uani 1 1 d . .
O00M O 0.7643(2) 0.8503(2) 0.5852(4) 0.0663(19) Uani 1 1 d . .
O00N O 0.9852(2) 0.8401(2) 0.7578(4) 0.070(2) Uani 1 1 d . .
O00O O 0.9593(2) 0.9500(2) 0.8234(4) 0.069(2) Uani 1 1 d . .
O10B O 0.5902(2) 0.3728(2) 0.2662(3) 0.0633(19) Uani 1 1 d . .
O12B O 0.7333(2) 0.4496(2) 0.2652(3) 0.067(2) Uani 1 1 d . .
O4B O 0.7262(2) 0.5668(2) 0.5601(4) 0.073(2) Uani 1 1 d . .
O8B O 0.5105(3) 0.3694(2) 0.4368(4) 0.076(2) Uani 1 1 d . .
O3B O 0.7815(3) 0.5745(2) 0.4966(4) 0.077(2) Uani 1 1 d . .
O12A O 0.7721(2) 0.5677(2) 0.6662(4) 0.072(2) Uani 1 1 d . .
O4A O 0.9044(3) 0.4596(2) 0.6683(4) 0.070(2) Uani 1 1 d . .
O00W O 0.8264(2) 0.7880(2) 0.4668(3) 0.068(2) Uani 1 1 d . .
O1B O 0.7858(2) 0.5052(3) 0.3248(4) 0.072(2) Uani 1 1 d . .
O1A O 0.8293(2) 0.5796(2) 0.6001(4) 0.072(2) Uani 1 1 d . .
O00Z O 0.8042(3) 0.9213(2) 0.6415(3) 0.075(2) Uani 1 1 d . .
O9B O 0.5338(2) 0.3700(2) 0.3228(4) 0.075(2) Uani 1 1 d . .
O13B O 0.8283(2) 0.7261(3) 0.3946(4) 0.080(2) Uani 1 1 d . .
O6A O 0.8355(3) 0.3858(3) 0.8385(4) 0.084(2) Uani 1 1 d . .
O2A O 0.8592(2) 0.5368(3) 0.5465(4) 0.074(2) Uani 1 1 d . .
O10A O 0.7028(3) 0.4985(3) 0.8397(4) 0.083(2) Uani 1 1 d . .
O11B O 0.6641(2) 0.3789(2) 0.2635(4) 0.078(2) Uani 1 1 d . .
O016 O 0.9873(2) 0.8185(3) 0.6449(4) 0.088(3) Uani 1 1 d . .
O5B O 0.6558(2) 0.5174(3) 0.6141(4) 0.080(2) Uani 1 1 d . .
O9A O 0.7066(3) 0.4489(3) 0.9051(4) 0.082(2) Uani 1 1 d . .
O11A O 0.7042(2) 0.5193(3) 0.7262(4) 0.087(3) Uani 1 1 d . .
O13C O 0.7067(3) 0.5908(2) 0.6737(5) 0.089(3) Uani 1 1 d . .
O2B O 0.8085(3) 0.5314(3) 0.4362(4) 0.091(3) Uani 1 1 d . .
O7A O 0.7835(3) 0.3835(3) 0.9051(4) 0.086(2) Uani 1 1 d . .
O8A O 0.7120(3) 0.3812(3) 0.9118(4) 0.085(2) Uani 1 1 d . .
O5A O 0.8582(3) 0.3893(2) 0.7261(4) 0.085(3) Uani 1 1 d . .
O14B O 0.5518(3) 0.6150(3) 0.5113(5) 0.091(3) Uani 1 1 d . .
O7O O 0.4466(3) 0.3203(3) 0.3538(5) 0.103(3) Uani 1 1 d . .
O9O O 0.7505(4) 0.7608(3) 0.4055(5) 0.099(3) Uani 1 1 d D .
C6B C 0.7459(3) 0.5774(3) 0.4080(5) 0.057(3) Uani 1 1 d . .
C9B C 0.6909(3) 0.5731(3) 0.4739(4) 0.052(2) Uani 1 1 d . .
C5C C 0.9158(3) 0.7706(3) 0.6451(5) 0.057(3) Uani 1 1 d . .
C2C C 0.9129(3) 0.7910(3) 0.7646(4) 0.055(2) Uani 1 1 d . .
C1C C 0.8782(3) 0.7617(3) 0.7351(5) 0.058(3) Uani 1 1 d . .
H1C H 0.8531 0.7488 0.7559 0.069 Uiso 1 1 calc R U
C24C C 0.8879(3) 0.9051(3) 0.8236(5) 0.058(3) Uani 1 1 d . .
C6C C 0.8792(3) 0.7503(3) 0.6739(4) 0.053(2) Uani 1 1 d . .
C5B C 0.7704(3) 0.5656(3) 0.4390(5) 0.058(3) Uani 1 1 d . .
C25C C 0.9271(3) 0.9113(3) 0.8237(5) 0.058(3) Uani 1 1 d . .
C8B C 0.6535(3) 0.5597(3) 0.4495(5) 0.055(3) Uani 1 1 d . .
H8B H 0.6531 0.5695 0.4107 0.066 Uiso 1 1 calc R U
C7C C 0.8407(3) 0.7192(3) 0.6416(5) 0.060(3) Uani 1 1 d . .
H7C H 0.8492 0.7061 0.6106 0.072 Uiso 1 1 calc R U
C4B C 0.7854(4) 0.5423(3) 0.4093(6) 0.068(3) Uani 1 1 d . .
C9C C 0.8220(3) 0.7404(3) 0.6097(5) 0.057(3) Uani 1 1 d . .
C23B C 0.6209(3) 0.4461(3) 0.2570(5) 0.059(3) Uani 1 1 d . .
C16C C 0.7633(3) 0.8141(3) 0.6737(5) 0.062(3) Uani 1 1 d . .
C22C C 0.8630(3) 0.8320(3) 0.8295(4) 0.054(2) Uani 1 1 d . .
H22C H 0.8411 0.8048 0.8319 0.065 Uiso 1 1 calc R U
C26C C 0.9337(3) 0.8777(3) 0.8231(4) 0.054(2) Uani 1 1 d . .
C20C C 0.7967(3) 0.8539(3) 0.7639(5) 0.056(3) Uani 1 1 d . .
C13C C 0.7738(3) 0.7659(3) 0.6103(5) 0.055(3) Uani 1 1 d . .
C25B C 0.6629(3) 0.4134(3) 0.2615(5) 0.059(3) Uani 1 1 d . .
C24B C 0.6236(3) 0.4101(3) 0.2617(5) 0.059(3) Uani 1 1 d . .
C14C C 0.7424(3) 0.7730(3) 0.6416(5) 0.062(3) Uani 1 1 d D .
H14C H 0.7253 0.7752 0.6097 0.075 Uiso 1 1 calc R U
C11B C 0.6545(3) 0.5300(3) 0.5602(5) 0.065(3) Uani 1 1 d . .
C1B C 0.7361(3) 0.5662(3) 0.3512(5) 0.054(2) Uani 1 1 d . .
H1B H 0.7197 0.5749 0.3311 0.065 Uiso 1 1 calc R U
C9A C 0.9093(3) 0.4978(3) 0.7571(5) 0.060(3) Uani 1 1 d . .
C11C C 0.8161(3) 0.7749(3) 0.5228(5) 0.055(2) Uani 1 1 d . .
C23C C 0.8537(3) 0.8633(4) 0.8275(5) 0.061(3) Uani 1 1 d . .
C2A C 0.8672(3) 0.5849(3) 0.6908(5) 0.061(3) Uani 1 1 d . .
C18B C 0.5328(3) 0.4057(3) 0.4069(6) 0.063(3) Uani 1 1 d . .
O12O O 1.0459(3) 0.8142(3) 0.7183(7) 0.126(4) Uani 1 1 d . .
C12B C 0.6176(3) 0.5182(3) 0.5303(5) 0.059(3) Uani 1 1 d . .
C3C C 0.9495(3) 0.8101(3) 0.7330(5) 0.063(3) Uani 1 1 d . .
C19B C 0.5447(3) 0.4069(3) 0.3486(5) 0.058(3) Uani 1 1 d . .
C19C C 0.8073(3) 0.8899(3) 0.7329(5) 0.059(3) Uani 1 1 d . .
C15C C 0.7764(3) 0.8179(3) 0.7330(5) 0.059(3) Uani 1 1 d . .
H15C H 0.7709 0.7938 0.7534 0.071 Uiso 1 1 calc R U
C13B C 0.6165(3) 0.5338(3) 0.4743(5) 0.060(3) Uani 1 1 d . .
C27C C 0.9024(3) 0.8385(3) 0.8281(4) 0.057(3) Uani 1 1 d . .
C3A C 0.8563(3) 0.5717(3) 0.6347(6) 0.070(3) Uani 1 1 d . .
C18C C 0.7954(3) 0.8874(3) 0.6721(5) 0.064(3) Uani 1 1 d . .
C16B C 0.5647(3) 0.4789(3) 0.4093(5) 0.055(3) Uani 1 1 d . .
C8C C 0.7914(3) 0.7467(3) 0.6379(5) 0.060(3) Uani 1 1 d . .
H8C H 0.7832 0.7370 0.6774 0.072 Uiso 1 1 calc R U
C20B C 0.5671(3) 0.4446(4) 0.3185(6) 0.067(3) Uani 1 1 d . .
C22B C 0.6586(3) 0.4833(4) 0.2550(5) 0.065(3) Uani 1 1 d . .
H22B H 0.6577 0.5078 0.2523 0.078 Uiso 1 1 calc R U
C10C C 0.8339(3) 0.7558(3) 0.5528(5) 0.061(3) Uani 1 1 d . .
C5A C 0.8952(3) 0.5374(3) 0.6342(5) 0.057(3) Uani 1 1 d . .
C26A C 0.7757(3) 0.5616(3) 0.7242(6) 0.063(3) Uani 1 1 d . .
C28C C 0.9112(3) 0.8032(3) 0.8266(5) 0.065(3) Uani 1 1 d . .
H28C H 0.9392 0.8142 0.8433 0.078 Uiso 1 1 calc R U
C4A C 0.8699(3) 0.5483(3) 0.6034(5) 0.063(3) Uani 1 1 d . .
C17B C 0.5442(3) 0.4425(3) 0.4392(5) 0.054(3) Uani 1 1 d . .
C12C C 0.7858(4) 0.7811(3) 0.5531(5) 0.065(3) Uani 1 1 d . .
C21C C 0.8115(3) 0.8573(3) 0.8254(5) 0.065(3) Uani 1 1 d . .
H21C H 0.8135 0.8826 0.8423 0.078 Uiso 1 1 calc R U
C3B C 0.7719(3) 0.5290(3) 0.3488(5) 0.062(3) Uani 1 1 d . .
C2B C 0.7493(3) 0.5411(3) 0.3175(5) 0.065(3) Uani 1 1 d . .
C14B C 0.5762(3) 0.5184(3) 0.4452(5) 0.058(3) Uani 1 1 d . .
H14B H 0.5556 0.5108 0.4775 0.069 Uiso 1 1 calc R U
C15B C 0.5758(3) 0.4788(3) 0.3517(5) 0.062(3) Uani 1 1 d . .
H15B H 0.5909 0.5045 0.3326 0.074 Uiso 1 1 calc R U
C10A C 0.8967(4) 0.4624(3) 0.7251(5) 0.067(3) Uani 1 1 d . .
C1A C 0.8940(3) 0.5740(3) 0.7198(6) 0.062(3) Uani 1 1 d . .
H1A H 0.9026 0.5833 0.7592 0.074 Uiso 1 1 calc R U
C26B C 0.6980(3) 0.4509(3) 0.2600(5) 0.060(3) Uani 1 1 d . .
C17C C 0.7732(3) 0.8494(3) 0.6422(5) 0.059(3) Uani 1 1 d . .
C27B C 0.6965(3) 0.4866(3) 0.2568(5) 0.059(3) Uani 1 1 d . .
C8A C 0.8986(3) 0.4964(4) 0.8151(6) 0.068(3) Uani 1 1 d . .
H8A H 0.9079 0.5214 0.8355 0.082 Uiso 1 1 calc R U
C10B C 0.6914(3) 0.5575(3) 0.5306(6) 0.065(3) Uani 1 1 d . .
C6A C 0.9079(3) 0.5507(3) 0.6923(5) 0.059(3) Uani 1 1 d . .
C29C C 0.8108(3) 0.6849(3) 0.6840(5) 0.068(3) Uani 1 1 d . .
H29A H 0.8253 0.6726 0.7038 0.081 Uiso 1 1 calc R U
H29B H 0.8017 0.6969 0.7153 0.081 Uiso 1 1 calc R U
C13A C 0.8748(3) 0.4606(4) 0.8465(5) 0.065(3) Uani 1 1 d . .
C25A C 0.7398(3) 0.5343(4) 0.7549(5) 0.066(3) Uani 1 1 d . .
O10I O 0.8362(3) 0.9237(4) 0.5229(6) 0.131(4) Uani 1 1 d . .
O12I O 1.0158(4) 0.9033(4) 0.6598(6) 0.126(4) Uani 1 1 d . .
C03E C 0.7355(3) 0.5281(3) 0.2567(5) 0.066(3) Uani 1 1 d . .
H03E H 0.7567 0.5236 0.2379 0.079 Uiso 1 1 calc R U
C4C C 0.9508(4) 0.7998(4) 0.6744(6) 0.076(3) Uani 1 1 d . .
C19A C 0.7442(4) 0.4534(4) 0.9082(5) 0.073(3) Uani 1 1 d . .
C28A C 0.8510(3) 0.6089(3) 0.7239(7) 0.076(4) Uani 1 1 d . .
H28A H 0.8425 0.6216 0.6923 0.091 Uiso 1 1 calc R U
C17A C 0.7846(4) 0.4196(4) 0.9082(5) 0.079(4) Uani 1 1 d . .
C11A C 0.8713(4) 0.4238(4) 0.7555(6) 0.073(3) Uani 1 1 d . .
C27A C 0.8126(3) 0.5797(3) 0.7558(5) 0.064(3) Uani 1 1 d . .
C7B C 0.7296(3) 0.6017(3) 0.4420(5) 0.061(3) Uani 1 1 d . .
H7B H 0.7501 0.6175 0.4734 0.073 Uiso 1 1 calc R U
C15A C 0.8181(4) 0.4928(4) 0.9118(5) 0.075(3) Uani 1 1 d . .
H15A H 0.8426 0.5183 0.9117 0.090 Uiso 1 1 calc R U
C12A C 0.8607(4) 0.4253(4) 0.8152(6) 0.079(3) Uani 1 1 d . .
C21B C 0.5799(3) 0.4438(4) 0.2561(5) 0.066(3) Uani 1 1 d . .
H21B H 0.5599 0.4168 0.2388 0.079 Uiso 1 1 calc R U
C24A C 0.7411(4) 0.5261(4) 0.8139(6) 0.074(3) Uani 1 1 d . .
C23A C 0.7764(4) 0.5426(4) 0.8453(6) 0.075(4) Uani 1 1 d . .
C7A C 0.9353(3) 0.5384(3) 0.7242(6) 0.067(3) Uani 1 1 d . .
H7A H 0.9505 0.5330 0.6926 0.080 Uiso 1 1 calc R U
C32B C 0.5734(3) 0.5499(3) 0.4047(6) 0.066(3) Uani 1 1 d . .
H32A H 0.5933 0.5578 0.3719 0.080 Uiso 1 1 calc R U
H32B H 0.5458 0.5376 0.3872 0.080 Uiso 1 1 calc R U
O11O O 0.9293(4) 0.9869(4) 0.9159(5) 0.130(4) Uani 1 1 d . .
C20A C 0.7792(4) 0.4919(4) 0.9112(5) 0.080(4) Uani 1 1 d . .
C21A C 0.7767(4) 0.5300(4) 0.9098(5) 0.078(4) Uani 1 1 d . .
H21A H 0.7495 0.5226 0.9267 0.094 Uiso 1 1 calc R U
O6O O 0.5954(5) 0.5342(4) 0.6778(6) 0.173(7) Uani 1 1 d . .
C18A C 0.7467(4) 0.4183(4) 0.9081(5) 0.075(3) Uani 1 1 d . .
C22A C 0.8101(4) 0.5684(4) 0.8150(6) 0.076(4) Uani 1 1 d . .
H22A H 0.8349 0.5802 0.8366 0.091 Uiso 1 1 calc R U
C33B C 0.5822(4) 0.5882(3) 0.4410(6) 0.069(3) Uani 1 1 d . .
H33A H 0.6103 0.6012 0.4564 0.082 Uiso 1 1 calc R U
H33B H 0.5802 0.6078 0.4142 0.082 Uiso 1 1 calc R U
C16A C 0.8199(4) 0.4572(4) 0.9126(5) 0.072(3) Uani 1 1 d . .
O2I O 0.8232(3) 0.4517(3) 0.5446(6) 0.123(4) Uani 1 1 d . .
C14A C 0.8604(4) 0.4579(4) 0.9110(5) 0.075(3) Uani 1 1 d . .
H14A H 0.8558 0.4316 0.9279 0.090 Uiso 1 1 calc R U
C38B C 0.7339(4) 0.5604(4) 0.2194(6) 0.081(4) Uani 1 1 d . .
H38A H 0.7594 0.5866 0.2250 0.097 Uiso 1 1 calc R U
H38B H 0.7110 0.5639 0.2331 0.097 Uiso 1 1 calc R U
C38C C 0.8825(4) 0.7673(4) 0.8673(6) 0.076(3) Uani 1 1 d . .
H38C H 0.8815 0.7783 0.9067 0.092 Uiso 1 1 calc R U
H38D H 0.8548 0.7543 0.8502 0.092 Uiso 1 1 calc R U
C35C C 0.7830(4) 0.8224(4) 0.8673(6) 0.076(3) Uani 1 1 d . .
H35A H 0.7804 0.7967 0.8519 0.092 Uiso 1 1 calc R U
H35B H 0.7961 0.8274 0.9069 0.092 Uiso 1 1 calc R U
C30C C 0.7737(4) 0.6518(3) 0.6518(6) 0.080(4) Uani 1 1 d . .
H30A H 0.7811 0.6344 0.6283 0.097 Uiso 1 1 calc R U
H30B H 0.7622 0.6640 0.6246 0.097 Uiso 1 1 calc R U
O11I O 0.9465(4) 0.9910(5) 0.7267(6) 0.140(5) Uani 1 1 d . .
C29B C 0.7261(4) 0.6326(4) 0.4031(6) 0.078(3) Uani 1 1 d . .
H19 H 0.7058 0.6180 0.3714 0.094 Uiso 1 1 calc R U
H20 H 0.7161 0.6474 0.4276 0.094 Uiso 1 1 calc R U
O4O O 0.6541(4) 0.5370(4) 0.8030(7) 0.150(5) Uani 1 1 d . .
O3O O 0.6636(5) 0.3972(5) 1.0055(8) 0.174(6) Uani 1 1 d . .
O9I O 0.8495(4) 0.8717(4) 0.4650(8) 0.156(5) Uani 1 1 d . .
O8O O 0.7296(5) 0.3987(4) 0.1692(6) 0.147(5) Uani 1 1 d . .
O7I O 0.5565(4) 0.3303(4) 0.4239(6) 0.132(4) Uani 1 1 d . .
C35B C 0.5793(4) 0.4763(4) 0.2173(5) 0.080(4) Uani 1 1 d D .
H21 H 0.5534 0.4758 0.2252 0.096 Uiso 1 1 calc R U
H22 H 0.6016 0.5030 0.2309 0.096 Uiso 1 1 calc R U
C32C C 0.7143(4) 0.7373(4) 0.6796(6) 0.087(4) Uani 1 1 d D .
H32C H 0.7010 0.7459 0.7094 0.105 Uiso 1 1 calc R U
H32D H 0.7301 0.7270 0.7010 0.105 Uiso 1 1 calc R U
C29A C 0.9672(3) 0.5711(4) 0.7643(6) 0.076(3) Uani 1 1 d . .
H1 H 0.9533 0.5787 0.7946 0.091 Uiso 1 1 calc R U
H2 H 0.9820 0.5595 0.7855 0.091 Uiso 1 1 calc R U
O1I O 0.7728(4) 0.4946(3) 0.5511(7) 0.144(5) Uani 1 1 d . .
C38A C 0.8825(4) 0.6437(4) 0.7601(6) 0.080(4) Uani 1 1 d . .
H3 H 0.8694 0.6574 0.7802 0.096 Uiso 1 1 calc R U
H4 H 0.8927 0.6327 0.7914 0.096 Uiso 1 1 calc R U
O6I O 0.6059(4) 0.4305(4) 0.6094(7) 0.151(5) Uani 1 1 d . .
O3I O 0.6635(4) 0.3793(4) 0.8122(6) 0.146(5) Uani 1 1 d . .
C39A C 0.9182(4) 0.6750(4) 0.7250(7) 0.098(5) Uani 1 1 d D .
H39A H 0.9072 0.6848 0.6932 0.118 Uiso 1 1 calc R U
H39B H 0.9306 0.6606 0.7050 0.118 Uiso 1 1 calc R U
C31B C 0.7927(4) 0.6958(4) 0.4167(7) 0.088(4) Uani 1 1 d . .
H31A H 0.7770 0.7081 0.4329 0.105 Uiso 1 1 calc R U
H31B H 0.7990 0.6830 0.4504 0.105 Uiso 1 1 calc R U
O8I O 0.7171(4) 0.3861(5) 0.3613(6) 0.153(5) Uani 1 1 d . .
C34B C 0.5536(4) 0.5787(4) 0.4917(8) 0.095(5) Uani 1 1 d . .
H34A H 0.5261 0.5571 0.4797 0.114 Uiso 1 1 calc R U
H34B H 0.5625 0.5682 0.5254 0.114 Uiso 1 1 calc R U
C31C C 0.7422(4) 0.6263(4) 0.7013(7) 0.085(4) Uani 1 1 d . .
H31C H 0.7551 0.6168 0.7307 0.102 Uiso 1 1 calc R U
H31D H 0.7333 0.6433 0.7223 0.102 Uiso 1 1 calc R U
O4I O 0.6621(5) 0.4322(4) 0.7441(6) 0.146(5) Uani 1 1 d . .
O5I O 0.7100(5) 0.4866(3) 0.6151(8) 0.173(6) Uani 1 1 d . .
C35A C 0.8084(5) 0.5642(5) 0.9498(7) 0.097(4) Uani 1 1 d . .
H5 H 0.8356 0.5693 0.9379 0.116 Uiso 1 1 calc R U
H6 H 0.8074 0.5892 0.9412 0.116 Uiso 1 1 calc R U
C30B C 0.7661(5) 0.6632(4) 0.3744(8) 0.114(6) Uani 1 1 d . .
H23 H 0.7804 0.6490 0.3603 0.137 Uiso 1 1 calc R U
H24 H 0.7606 0.6755 0.3394 0.137 Uiso 1 1 calc R U
C32A C 0.8944(5) 0.4931(5) 0.9489(6) 0.095(5) Uani 1 1 d . .
H7 H 0.9001 0.5195 0.9318 0.114 Uiso 1 1 calc R U
H8 H 0.8842 0.4915 0.9899 0.114 Uiso 1 1 calc R U
O1O O 0.8697(5) 0.6105(6) 0.4819(7) 0.187(7) Uani 1 1 d . .
C40A C 0.9523(5) 0.7121(4) 0.7544(10) 0.161(9) Uani 1 1 d D .
H40A H 0.9422 0.7304 0.7670 0.193 Uiso 1 1 calc R U
H40B H 0.9612 0.7037 0.7905 0.193 Uiso 1 1 calc R U
O16A O 0.9881(5) 0.7349(4) 0.7138(7) 0.180(7) Uani 1 1 d D .
C39B C 0.7282(7) 0.5491(6) 0.1518(7) 0.130(7) Uani 1 1 d D .
H39C H 0.7048 0.5212 0.1477 0.157 Uiso 1 1 calc R U
H39D H 0.7527 0.5485 0.1379 0.157 Uiso 1 1 calc R U
C30A C 0.9973(6) 0.6085(6) 0.7322(9) 0.142(8) Uani 1 1 d D .
H9 H 0.9823 0.6171 0.7055 0.171 Uiso 1 1 calc R U
H10 H 1.0143 0.6015 0.7068 0.171 Uiso 1 1 calc R U
O16C O 0.8638(7) 0.7142(7) 0.9744(12) 0.253(10) Uiso 1 1 d . .
C36B C 0.5833(6) 0.4741(6) 0.1521(7) 0.148(8) Uani 1 1 d D .
H36A H 0.5758 0.4462 0.1400 0.178 Uiso 1 1 calc R U
H36B H 0.6117 0.4929 0.1395 0.178 Uiso 1 1 calc R U
C39C C 0.8932(9) 0.7369(7) 0.8757(11) 0.190(12) Uani 1 1 d . .
H39E H 0.9219 0.7506 0.8890 0.228 Uiso 1 1 calc R U
H39F H 0.8921 0.7246 0.8364 0.228 Uiso 1 1 calc R U
O16B O 0.7586(8) 0.6158(8) 0.1168(11) 0.250 Uiso 1 1 d . U
C40B C 0.7212(11) 0.5780(10) 0.1094(15) 0.250 Uiso 1 1 d D U
H40C H 0.7173 0.5685 0.0676 0.300 Uiso 1 1 calc R U
H40D H 0.6975 0.5803 0.1222 0.300 Uiso 1 1 calc R U
C31A C 1.0258(8) 0.6450(8) 0.7723(13) 0.250 Uiso 1 1 d D U
H11 H 1.0158 0.6644 0.7758 0.300 Uiso 1 1 calc R U
H12 H 1.0279 0.6356 0.8126 0.300 Uiso 1 1 calc R U
C33A C 0.9344(10) 0.4920(10) 0.9516(16) 0.250 Uiso 1 1 d D U
H13 H 0.9491 0.4998 0.9132 0.300 Uiso 1 1 calc R U
H14 H 0.9298 0.4650 0.9639 0.300 Uiso 1 1 calc R U
C3 C 0.7175(6) 0.7492(7) 0.4185(10) 0.189(11) Uiso 1 1 d D .
N7 N 0.6837(7) 0.7139(7) 0.3920(10) 0.233(11) Uiso 1 1 d D .
O13A O 1.0634(7) 0.6628(7) 0.7433(11) 0.250 Uiso 1 1 d D U
O15B O 0.5529(7) 0.4944(7) 0.0591(11) 0.250 Uiso 1 1 d D U
O15A O 0.8233(10) 0.6337(10) 1.0366(16) 0.354(16) Uiso 1 1 d D .
C17 C 0.6446(8) 0.7037(9) 0.4176(14) 0.257(16) Uiso 1 1 d D .
H17A H 0.6231 0.6795 0.3977 0.386 Uiso 1 1 calc R U
H17B H 0.6447 0.6981 0.4602 0.386 Uiso 1 1 calc R U
H17C H 0.6398 0.7265 0.4122 0.386 Uiso 1 1 calc R U
C37A C 0.8303(10) 0.6012(9) 1.0429(16) 0.250 Uiso 1 1 d D U
H37A H 0.8294 0.5961 1.0862 0.300 Uiso 1 1 calc R U
H37B H 0.8588 0.6116 1.0304 0.300 Uiso 1 1 calc R U
O14A O 0.9245(7) 0.5253(7) 1.0356(11) 0.250 Uiso 1 1 d D U
C40C C 0.8699(11) 0.7045(11) 0.9165(17) 0.250 Uiso 1 1 d . U
H40E H 0.8428 0.6870 0.8984 0.300 Uiso 1 1 calc R U
H40F H 0.8832 0.6879 0.9198 0.300 Uiso 1 1 calc R U
C38 C 0.6954(10) 0.6914(9) 0.3491(14) 0.250 Uiso 1 1 d D U
H38E H 0.6709 0.6679 0.3332 0.375 Uiso 1 1 calc R U
H38F H 0.7112 0.7095 0.3164 0.375 Uiso 1 1 calc R U
H38G H 0.7120 0.6820 0.3697 0.375 Uiso 1 1 calc R U
C34A C 0.9570(9) 0.5252(10) 1.0011(15) 0.250 Uiso 1 1 d D U
H15 H 0.9737 0.5179 1.0266 0.300 Uiso 1 1 calc R U
H16 H 0.9747 0.5521 0.9830 0.300 Uiso 1 1 calc R U
C34C C 0.6539(10) 0.6788(11) 0.5807(13) 0.250 Uiso 1 1 d D U
H34C H 0.6271 0.6557 0.5926 0.300 Uiso 1 1 calc R U
H34D H 0.6493 0.6977 0.5560 0.300 Uiso 1 1 calc R U
C37C C 0.7122(10) 0.7827(10) 0.9157(16) 0.256(16) Uiso 1 1 d D .
H37C H 0.6859 0.7822 0.9148 0.308 Uiso 1 1 calc R U
H37D H 0.7079 0.7555 0.9052 0.308 Uiso 1 1 calc R U
C36C C 0.7446(8) 0.8167(8) 0.8746(12) 0.180(10) Uiso 1 1 d D .
H36C H 0.7323 0.8122 0.8345 0.216 Uiso 1 1 calc R U
H36D H 0.7479 0.8428 0.8891 0.216 Uiso 1 1 calc R U
O15C O 0.7323(7) 0.7966(7) 0.9714(12) 0.250 Uiso 1 1 d . U
C37B C 0.5526(10) 0.4874(11) 0.1220(13) 0.250 Uiso 1 1 d D U
H25 H 0.5246 0.4661 0.1325 0.300 Uiso 1 1 calc R U
H26 H 0.5575 0.5126 0.1422 0.300 Uiso 1 1 calc R U
C36A C 0.8044(7) 0.5577(7) 1.0126(10) 0.149(8) Uiso 1 1 d D .
H17 H 0.8150 0.5396 1.0247 0.179 Uiso 1 1 calc R U
H18 H 0.7755 0.5449 1.0246 0.179 Uiso 1 1 calc R U
O14C O 0.6767(7) 0.6643(7) 0.5478(11) 0.250 Uiso 1 1 d D U
C33C C 0.6805(8) 0.7019(8) 0.6389(13) 0.250 Uiso 1 1 d D U
H33C H 0.6571 0.6955 0.6651 0.300 Uiso 1 1 calc R U
H33D H 0.6876 0.6809 0.6496 0.300 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2A Ni2 O7B 176.7(4) . 3_665
O2A Ni2 O8B 99.0(3) . 3_665
O7B Ni2 O8B 83.9(3) 3_665 3_665
O2A Ni2 O3A 84.0(3) . .
O7B Ni2 O3A 93.2(3) 3_665 .
O8B Ni2 O3A 176.9(3) 3_665 .
O2A Ni2 O14B 93.8(4) . 6_656
O7B Ni2 O14B 87.7(3) 3_665 6_656
O8B Ni2 O14B 90.9(4) 3_665 6_656
O3A Ni2 O14B 89.9(4) . 6_656
O2A Ni2 O2I 85.3(4) . .
O7B Ni2 O2I 93.4(4) 3_665 .
O8B Ni2 O2I 84.1(5) 3_665 .
O3A Ni2 O2I 95.2(4) . .
O14B Ni2 O2I 174.7(5) 6_656 .
O00W Ni10 O00Z 100.4(3) 5_566 .
O00W Ni10 O00M 176.0(3) 5_566 .
O00Z Ni10 O00M 82.1(3) . .
O00W Ni10 O00G 83.1(3) 5_566 5_566
O00Z Ni10 O00G 176.4(3) . 5_566
O00M Ni10 O00G 94.4(3) . 5_566
O00W Ni10 O13B 89.5(3) 5_566 5_566
O00Z Ni10 O13B 83.9(4) . 5_566
O00M Ni10 O13B 87.7(3) . 5_566
O00G Ni10 O13B 96.5(3) 5_566 5_566
O00W Ni10 O10I 87.0(4) 5_566 .
O00Z Ni10 O10I 89.0(5) . .
O00M Ni10 O10I 96.2(4) . .
O00G Ni10 O10I 90.9(5) 5_566 .
O13B Ni10 O10I 171.3(5) 5_566 .
O016 Ni9 O00W 99.8(3) 5_566 .
O016 Ni9 O00I 83.3(3) 5_566 5_566
O00W Ni9 O00I 176.7(3) . 5_566
O016 Ni9 O9O 89.4(4) 5_566 .
O00W Ni9 O9O 90.0(4) . .
O00I Ni9 O9O 91.0(4) 5_566 .
O016 Ni9 O00D 176.6(3) 5_566 .
O00W Ni9 O00D 83.4(3) . .
O00I Ni9 O00D 93.5(3) 5_566 .
O9O Ni9 O00D 91.8(4) . .
O016 Ni9 O9I 84.7(6) 5_566 .
O00W Ni9 O9I 84.9(4) . .
O00I Ni9 O9I 94.4(4) 5_566 .
O9O Ni9 O9I 171.5(5) . .
O00D Ni9 O9I 94.4(5) . .
O12A Ni5 O5B 176.9(4) . .
O12A Ni5 O4B 94.0(3) . .
O5B Ni5 O4B 83.0(3) . .
O12A Ni5 O11A 82.8(3) . .
O5B Ni5 O11A 100.2(3) . .
O4B Ni5 O11A 176.7(3) . .
O12A Ni5 O13C 94.5(3) . .
O5B Ni5 O13C 86.0(4) . .
O4B Ni5 O13C 90.1(4) . .
O11A Ni5 O13C 89.6(4) . .
O12A Ni5 O5I 93.6(5) . .
O5B Ni5 O5I 86.3(5) . .
O4B Ni5 O5I 94.5(5) . .
O11A Ni5 O5I 86.3(6) . .
O13C Ni5 O5I 170.4(5) . .
O016 Ni12 O00Z 101.6(3) . 2_765
O016 Ni12 O00N 83.8(3) . .
O00Z Ni12 O00N 174.5(3) 2_765 .
O016 Ni12 O00H 175.8(4) . 2_765
O00Z Ni12 O00H 82.6(3) 2_765 2_765
O00N Ni12 O00H 92.1(3) . 2_765
O016 Ni12 O12O 87.5(5) . .
O00Z Ni12 O12O 86.8(4) 2_765 .
O00N Ni12 O12O 94.6(4) . .
O00H Ni12 O12O 91.9(4) 2_765 .
O016 Ni12 O12I 86.9(5) . .
O00Z Ni12 O12I 87.2(4) 2_765 .
O00N Ni12 O12I 92.0(4) . .
O00H Ni12 O12I 94.2(4) 2_765 .
O12O Ni12 O12I 170.8(5) . .
O00O Ni11 O00O 98.3(4) 3_675 .
O00O Ni11 O00E 84.6(3) 3_675 3_675
O00O Ni11 O00E 176.9(3) . 3_675
O00O Ni11 O00K 177.4(3) 3_675 .
O00O Ni11 O00K 83.9(3) . .
O00E Ni11 O00K 93.1(3) 3_675 .
O00O Ni11 O11I 86.3(5) 3_675 .
O00O Ni11 O11I 87.1(5) . .
O00E Ni11 O11I 94.0(4) 3_675 .
O00K Ni11 O11I 95.2(5) . .
O00O Ni11 O11O 93.5(4) 3_675 .
O00O Ni11 O11O 92.8(4) . .
O00E Ni11 O11O 86.1(4) 3_675 .
O00K Ni11 O11O 85.1(4) . .
O11I Ni11 O11O 179.7(5) . .
O8B Ni7 O2B 99.7(3) . 2_655
O8B Ni7 O1B 176.5(4) . 2_655
O2B Ni7 O1B 82.9(3) 2_655 2_655
O8B Ni7 O9B 84.6(3) . .
O2B Ni7 O9B 175.6(4) 2_655 .
O1B Ni7 O9B 92.7(3) 2_655 .
O8B Ni7 O7O 90.3(4) . .
O2B Ni7 O7O 88.6(4) 2_655 .
O1B Ni7 O7O 92.0(4) 2_655 .
O9B Ni7 O7O 91.4(4) . .
O8B Ni7 O7I 84.4(4) . .
O2B Ni7 O7I 87.7(5) 2_655 .
O1B Ni7 O7I 93.5(4) 2_655 .
O9B Ni7 O7I 92.6(4) . .
O7O Ni7 O7I 173.0(5) . .
O5B Ni6 O5A 100.5(3) . 2_655
O5B Ni6 O6B 82.8(3) . .
O5A Ni6 O6B 175.7(4) 2_655 .
O5B Ni6 O4A 175.7(4) . 2_655
O5A Ni6 O4A 83.3(3) 2_655 2_655
O6B Ni6 O4A 93.3(3) . 2_655
O5B Ni6 O6I 87.0(5) . .
O5A Ni6 O6I 90.2(5) 2_655 .
O6B Ni6 O6I 92.8(5) . .
O4A Ni6 O6I 95.1(4) 2_655 .
O5B Ni6 O6O 90.4(4) . .
O5A Ni6 O6O 89.7(5) 2_655 .
O6B Ni6 O6O 87.5(5) . .
O4A Ni6 O6O 87.5(4) 2_655 .
O6I Ni6 O6O 177.3(5) . .
O12B Ni8 O11B 176.7(3) . 3_665
O12B Ni8 O11B 83.0(3) . .
O11B Ni8 O11B 100.1(4) 3_665 .
O12B Ni8 O10B 93.4(3) . 3_665
O11B Ni8 O10B 83.5(3) 3_665 3_665
O11B Ni8 O10B 176.3(3) . 3_665
O12B Ni8 O8I 94.5(5) . .
O11B Ni8 O8I 87.1(5) 3_665 .
O11B Ni8 O8I 87.8(5) . .
O10B Ni8 O8I 93.2(4) 3_665 .
O12B Ni8 O8O 86.0(4) . .
O11B Ni8 O8O 92.3(5) 3_665 .
O11B Ni8 O8O 93.9(5) . .
O10B Ni8 O8O 85.2(5) 3_665 .
O8I Ni8 O8O 178.3(5) . .
O2A Ni1 O1A 84.6(3) . .
O2A Ni1 O2B 100.3(3) . .
O1A Ni1 O2B 173.2(4) . .
O2A Ni1 O3B 174.4(4) . .
O1A Ni1 O3B 91.6(3) . .
O2B Ni1 O3B 83.1(3) . .
O2A Ni1 O1I 87.1(5) . .
O1A Ni1 O1I 95.2(5) . .
O2B Ni1 O1I 89.7(5) . .
O3B Ni1 O1I 97.4(4) . .
O2A Ni1 O1O 89.5(5) . .
O1A Ni1 O1O 89.5(5) . .
O2B Ni1 O1O 85.9(6) . .
O3B Ni1 O1O 86.3(5) . .
O1I Ni1 O1O 173.9(6) . .
O11A Ni4 O5A 100.8(4) . 2_655
O11A Ni4 O6A 176.0(4) . 2_655
O5A Ni4 O6A 82.9(4) 2_655 2_655
O11A Ni4 O10A 83.2(4) . .
O5A Ni4 O10A 176.0(4) 2_655 .
O6A Ni4 O10A 93.1(4) 2_655 .
O11A Ni4 O4O 89.1(5) . .
O5A Ni4 O4O 87.6(5) 2_655 .
O6A Ni4 O4O 92.6(5) 2_655 .
O10A Ni4 O4O 92.8(5) . .
O11A Ni4 O4I 86.0(5) . .
O5A Ni4 O4I 87.6(5) 2_655 .
O6A Ni4 O4I 92.6(4) 2_655 .
O10A Ni4 O4I 92.4(5) . .
O4O Ni4 O4I 172.4(6) . .
O8A Ni3 O7A 83.6(4) 2_655 2_655
O8A Ni3 O8A 99.5(5) 2_655 .
O7A Ni3 O8A 176.5(4) 2_655 .
O8A Ni3 O9A 177.3(4) 2_655 .
O7A Ni3 O9A 94.1(4) 2_655 .
O8A Ni3 O9A 82.8(4) . .
O8A Ni3 O3I 86.3(5) 2_655 .
O7A Ni3 O3I 95.2(5) 2_655 .
O8A Ni3 O3I 86.5(5) . .
O9A Ni3 O3I 95.4(4) . .
O8A Ni3 O3O 92.9(5) 2_655 .
O7A Ni3 O3O 86.7(5) 2_655 .
O8A Ni3 O3O 91.6(5) . .
O9A Ni3 O3O 85.5(5) . .
O3I Ni3 O3O 177.8(6) . .
C12C O00D Ni9 110.2(7) . .
C26C O00E Ni11 110.4(6) . 2_765
C5A O3A Ni2 109.9(6) . .
C10C O00G Ni10 110.5(7) . 6_656
C19C O00H Ni12 111.9(7) . 3_675
C5C O00I Ni9 110.7(6) . 6_656
C17B O7B Ni2 110.9(6) . 2_655
C24C O00K Ni11 109.0(7) . .
C12B O6B Ni6 111.7(7) . .
C17C O00M Ni10 111.4(7) . .
C3C O00N Ni12 109.3(7) . .
C25C O00O Ni11 109.9(6) . 2_765
C25C O00O Ni11 108.5(6) . .
Ni11 O00O Ni11 141.4(4) 2_765 .
C24B O10B Ni8 109.0(6) . 2_655
C26B O12B Ni8 111.4(7) . .
C10B O4B Ni5 110.6(7) . .
C18B O8B Ni7 108.5(7) . .
C18B O8B Ni2 110.2(7) . 2_655
Ni7 O8B Ni2 141.3(4) . 2_655
C5B O3B Ni1 110.1(7) . .
C26A O12A Ni5 111.1(7) . .
C10A O4A Ni6 111.4(7) . 3_665
C11C O00W Ni10 109.3(6) . 6_656
C11C O00W Ni9 110.6(6) . .
Ni10 O00W Ni9 139.8(4) 6_656 .
C3B O1B Ni7 110.8(7) . 3_665
C3A O1A Ni1 110.9(7) . .
C18C O00Z Ni12 109.5(7) . 3_675
C18C O00Z Ni10 110.6(7) . .
Ni12 O00Z Ni10 138.2(4) 3_675 .
C19B O9B Ni7 109.3(7) . .
C31B O13B Ni10 126.5(8) . 6_656
C12A O6A Ni4 112.4(8) . 3_665
C4A O2A Ni2 109.8(6) . .
C4A O2A Ni1 109.3(6) . .
Ni2 O2A Ni1 139.9(5) . .
C24A O10A Ni4 109.9(8) . .
C25B O11B Ni8 111.2(7) . 2_655
C25B O11B Ni8 109.0(7) . .
Ni8 O11B Ni8 139.8(4) 2_655 .
C4C O016 Ni12 110.6(8) . .
C4C O016 Ni9 109.8(7) . 6_656
Ni12 O016 Ni9 139.6(4) . 6_656
C11B O5B Ni6 109.6(7) . .
C11B O5B Ni5 110.8(7) . .
Ni6 O5B Ni5 139.7(5) . .
C19A O9A Ni3 110.6(8) . .
C25A O11A Ni4 110.7(8) . .
C25A O11A Ni5 109.9(7) . .
Ni4 O11A Ni5 139.1(4) . .
C31C O13C Ni5 118.7(7) . .
C4B O2B Ni7 111.4(8) . 3_665
C4B O2B Ni1 109.7(7) . .
Ni7 O2B Ni1 138.8(4) 3_665 .
C17A O7A Ni3 111.0(8) . 3_665
C18A O8A Ni3 109.9(8) . 3_665
C18A O8A Ni3 109.3(8) . .
Ni3 O8A Ni3 140.0(5) 3_665 .
C11A O5A Ni4 110.2(8) . 3_665
C11A O5A Ni6 109.9(7) . 3_665
Ni4 O5A Ni6 139.5(4) 3_665 3_665
C34B O14B Ni2 116.6(8) . 5_566
C3 O9O Ni9 119.9(15) . .
C1B C6B C5B 119.9(10) . .
C1B C6B C7B 121.9(10) . .
C5B C6B C7B 118.2(10) . .
C8B C9B C10B 116.0(9) . .
C8B C9B C7B 122.5(9) . .
C10B C9B C7B 121.5(10) . .
C6C C5C O00I 122.7(9) . .
C6C C5C C4C 121.2(11) . .
O00I C5C C4C 116.1(10) . .
C1C C2C C3C 118.0(10) . .
C1C C2C C28C 121.7(10) . .
C3C C2C C28C 120.2(10) . .
C2C C1C C6C 122.4(10) . .
C2C C1C H1C 118.8 . .
C6C C1C H1C 118.8 . .
O00K C24C C25C 119.1(10) . .
O00K C24C C23C 122.3(10) . .
C25C C24C C23C 118.6(9) . .
C5C C6C C1C 116.8(10) . .
C5C C6C C7C 121.4(9) . .
C1C C6C C7C 121.7(10) . .
O3B C5B C6B 124.8(10) . .
O3B C5B C4B 115.4(10) . .
C6B C5B C4B 119.7(11) . .
O00O C25C C24C 119.3(10) . .
O00O C25C C26C 120.3(9) . .
C24C C25C C26C 120.4(9) . .
C9B C8B C13B 127.4(11) . .
C9B C8B H8B 116.3 . .
C13B C8B H8B 116.3 . .
C9C C7C C6C 109.9(8) . .
C9C C7C C29C 113.7(9) . .
C6C C7C C29C 111.9(9) . .
C9C C7C H7C 107.0 . .
C6C C7C H7C 107.0 . .
C29C C7C H7C 107.0 . .
O2B C4B C5B 121.5(12) . .
O2B C4B C3B 120.4(9) . .
C5B C4B C3B 118.0(10) . .
C10C C9C C8C 117.0(10) . .
C10C C9C C7C 121.9(10) . .
C8C C9C C7C 121.0(10) . .
C24B C23B C22B 115.7(9) . .
C24B C23B C21B 120.7(10) . .
C22B C23B C21B 123.6(10) . .
C17C C16C C15C 118.0(10) . .
C17C C16C C14C 119.7(10) . .
C15C C16C C14C 122.0(10) . .
C27C C22C C23C 123.7(10) . .
C27C C22C H22C 118.1 . .
C23C C22C H22C 118.1 . .
C27C C26C O00E 123.3(9) . .
C27C C26C C25C 121.9(10) . .
O00E C26C C25C 114.7(9) . .
C15C C20C C19C 117.7(10) . .
C15C C20C C21C 123.9(10) . .
C19C C20C C21C 118.1(10) . .
C8C C13C C12C 119.7(10) . .
C8C C13C C14C 121.5(10) . .
C12C C13C C14C 118.7(10) . .
O11B C25B C26B 121.5(10) . .
O11B C25B C24B 117.2(10) . .
C26B C25B C24B 121.2(10) . .
O10B C24B C23B 122.1(9) . .
O10B C24B C25B 118.8(10) . .
C23B C24B C25B 119.1(10) . .
C32C C14C C13C 111.6(10) . .
C32C C14C C16C 115.2(10) . .
C13C C14C C16C 110.3(8) . .
C32C C14C H14C 106.4 . .
C13C C14C H14C 106.4 . .
C16C C14C H14C 106.4 . .
O5B C11B C12B 122.5(10) . .
O5B C11B C10B 119.7(10) . .
C12B C11B C10B 117.7(11) . .
C6B C1B C2B 123.9(10) . .
C6B C1B H1B 118.0 . .
C2B C1B H1B 118.0 . .
C8A C9A C10A 120.6(11) . .
C8A C9A C7A 122.0(10) . .
C10A C9A C7A 117.4(11) . .
O00W C11C C10C 121.4(9) . .
O00W C11C C12C 119.4(9) . .
C10C C11C C12C 119.2(10) . .
C22C C23C C24C 117.2(10) . .
C22C C23C C21C 124.9(11) . .
C24C C23C C21C 117.8(10) . .
C3A C2A C1A 116.7(10) . .
C3A C2A C28A 122.7(10) . .
C1A C2A C28A 120.5(10) . .
O8B C18B C19B 121.5(10) . .
O8B C18B C17B 117.5(10) . .
C19B C18B C17B 120.9(10) . .
O6B C12B C13B 124.5(10) . .
O6B C12B C11B 113.4(10) . .
C13B C12B C11B 122.0(10) . .
O00N C3C C4C 117.3(10) . .
O00N C3C C2C 122.4(10) . .
C4C C3C C2C 120.3(10) . .
O9B C19B C18B 116.1(9) . .
O9B C19B C20B 123.4(10) . .
C18B C19B C20B 120.5(10) . .
O00H C19C C20C 126.2(10) . .
O00H C19C C18C 114.8(10) . .
C20C C19C C18C 118.9(10) . .
C20C C15C C16C 125.2(10) . .
C20C C15C H15C 117.4 . .
C16C C15C H15C 117.4 . .
C8B C13B C12B 115.7(10) . .
C8B C13B C14B 126.0(11) . .
C12B C13B C14B 118.1(9) . .
C26C C27C C22C 117.9(10) . .
C26C C27C C28C 119.8(10) . .
C22C C27C C28C 122.1(9) . .
C2A C3A C4A 123.9(11) . .
C2A C3A O1A 123.3(10) . .
C4A C3A O1A 112.8(12) . .
O00Z C18C C17C 117.9(10) . .
O00Z C18C C19C 120.5(10) . .
C17C C18C C19C 121.7(10) . .
C15B C16B C17B 118.8(10) . .
C15B C16B C14B 123.7(9) . .
C17B C16B C14B 117.3(10) . .
C13C C8C C9C 122.7(11) . .
C13C C8C H8C 118.7 . .
C9C C8C H8C 118.7 . .
C15B C20B C19B 115.4(11) . .
C15B C20B C21B 126.7(11) . .
C19B C20B C21B 117.8(11) . .
C27B C22B C23B 125.2(10) . .
C27B C22B H22B 117.4 . .
C23B C22B H22B 117.4 . .
O00G C10C C9C 122.6(9) . .
O00G C10C C11C 115.5(10) . .
C9C C10C C11C 121.8(10) . .
O3A C5A C6A 123.2(9) . .
O3A C5A C4A 115.5(10) . .
C6A C5A C4A 121.2(10) . .
O12A C26A C27A 124.8(11) . .
O12A C26A C25A 117.2(10) . .
C27A C26A C25A 118.1(12) . .
C2C C28C C27C 110.9(8) . .
C2C C28C C38C 113.7(10) . .
C27C C28C C38C 113.1(10) . .
C2C C28C H28C 106.2 . .
C27C C28C H28C 106.2 . .
C38C C28C H28C 106.2 . .
O2A C4A C5A 120.6(9) . .
O2A C4A C3A 122.0(11) . .
C5A C4A C3A 117.4(11) . .
O7B C17B C16B 124.9(10) . .
O7B C17B C18B 116.7(9) . .
C16B C17B C18B 118.4(10) . .
O00D C12C C13C 124.2(11) . .
O00D C12C C11C 116.3(10) . .
C13C C12C C11C 119.4(10) . .
C20C C21C C23C 112.1(9) . .
C20C C21C C35C 115.1(10) . .
C23C C21C C35C 110.6(9) . .
C20C C21C H21C 106.2 . .
C23C C21C H21C 106.2 . .
C35C C21C H21C 106.2 . .
C2B C3B O1B 122.7(11) . .
C2B C3B C4B 122.9(10) . .
O1B C3B C4B 114.3(9) . .
C3B C2B C03E 123.7(11) . .
C3B C2B C1B 115.3(11) . .
C03E C2B C1B 120.8(10) . .
C13B C14B C32B 114.1(9) . .
C13B C14B C16B 110.2(8) . .
C32B C14B C16B 110.2(9) . .
C13B C14B H14B 107.4 . .
C32B C14B H14B 107.4 . .
C16B C14B H14B 107.4 . .
C16B C15B C20B 125.7(11) . .
C16B C15B H15B 117.1 . .
C20B C15B H15B 117.1 . .
O4A C10A C9A 126.6(11) . .
O4A C10A C11A 115.5(10) . .
C9A C10A C11A 117.9(12) . .
C6A C1A C2A 122.5(11) . .
C6A C1A H1A 118.8 . .
C2A C1A H1A 118.8 . .
O12B C26B C25B 114.9(10) . .
O12B C26B C27B 123.9(10) . .
C25B C26B C27B 121.2(10) . .
O00M C17C C16C 124.5(10) . .
O00M C17C C18C 117.1(10) . .
C16C C17C C18C 118.4(10) . .
C22B C27B C26B 117.6(10) . .
C22B C27B C03E 121.3(10) . .
C26B C27B C03E 121.1(10) . .
C9A C8A C13A 124.1(11) . .
C9A C8A H8A 117.9 . .
C13A C8A H8A 117.9 . .
O4B C10B C9B 123.2(10) . .
O4B C10B C11B 115.7(11) . .
C9B C10B C11B 121.1(10) . .
C1A C6A C5A 118.3(10) . .
C1A C6A C7A 121.7(11) . .
C5A C6A C7A 120.0(10) . .
C30C C29C C7C 112.8(10) . .
C30C C29C H29A 109.0 . .
C7C C29C H29A 109.0 . .
C30C C29C H29B 109.0 . .
C7C C29C H29B 109.0 . .
H29A C29C H29B 107.8 . .
C12A C13A C8A 116.3(12) . .
C12A C13A C14A 118.1(12) . .
C8A C13A C14A 125.4(10) . .
O11A C25A C24A 120.8(11) . .
O11A C25A C26A 118.3(11) . .
C24A C25A C26A 120.7(11) . .
C2B C03E C38B 113.5(11) . .
C2B C03E C27B 110.3(9) . .
C38B C03E C27B 115.3(10) . .
C2B C03E H03E 105.6 . .
C38B C03E H03E 105.6 . .
C27B C03E H03E 105.6 . .
O016 C4C C3C 119.0(11) . .
O016 C4C C5C 119.8(12) . .
C3C C4C C5C 121.3(11) . .
O9A C19A C18A 117.2(12) . .
O9A C19A C20A 121.6(12) . .
C18A C19A C20A 121.2(12) . .
C27A C28A C38A 116.4(12) . .
C27A C28A C2A 108.9(9) . .
C38A C28A C2A 114.2(9) . .
C27A C28A H28A 105.4 . .
C38A C28A H28A 105.4 . .
C2A C28A H28A 105.4 . .
O7A C17A C16A 124.6(13) . .
O7A C17A C18A 116.7(13) . .
C16A C17A C18A 118.7(13) . .
O5A C11A C12A 122.9(12) . .
O5A C11A C10A 119.6(11) . .
C12A C11A C10A 117.4(11) . .
C22A C27A C26A 115.9(12) . .
C22A C27A C28A 125.3(11) . .
C26A C27A C28A 118.8(11) . .
C9B C7B C29B 113.6(9) . .
C9B C7B C6B 110.1(8) . .
C29B C7B C6B 113.1(10) . .
C9B C7B H7B 106.5 . .
C29B C7B H7B 106.5 . .
C6B C7B H7B 106.5 . .
C16A C15A C20A 121.2(13) . .
C16A C15A H15A 119.4 . .
C20A C15A H15A 119.4 . .
C13A C12A C11A 123.5(13) . .
C13A C12A O6A 125.1(12) . .
C11A C12A O6A 111.3(11) . .
C20B C21B C23B 108.8(9) . .
C20B C21B C35B 112.7(10) . .
C23B C21B C35B 113.2(10) . .
C20B C21B H21B 107.3 . .
C23B C21B H21B 107.3 . .
C35B C21B H21B 107.3 . .
C23A C24A C25A 122.5(12) . .
C23A C24A O10A 122.4(13) . .
C25A C24A O10A 115.0(11) . .
C22A C23A C24A 115.6(13) . .
C22A C23A C21A 123.7(12) . .
C24A C23A C21A 120.6(13) . .
C6A C7A C29A 114.9(10) . .
C6A C7A C9A 109.8(9) . .
C29A C7A C9A 112.4(10) . .
C6A C7A H7A 106.4 . .
C29A C7A H7A 106.4 . .
C9A C7A H7A 106.4 . .
C33B C32B C14B 110.6(10) . .
C33B C32B H32A 109.5 . .
C14B C32B H32A 109.5 . .
C33B C32B H32B 109.5 . .
C14B C32B H32B 109.5 . .
H32A C32B H32B 108.1 . .
C19A C20A C15A 116.6(13) . .
C19A C20A C21A 121.4(12) . .
C15A C20A C21A 121.9(13) . .
C20A C21A C23A 109.6(9) . .
C20A C21A C35A 113.7(12) . .
C23A C21A C35A 114.4(12) . .
C20A C21A H21A 106.1 . .
C23A C21A H21A 106.1 . .
C35A C21A H21A 106.1 . .
O8A C18A C19A 119.7(12) . .
O8A C18A C17A 118.5(12) . .
C19A C18A C17A 121.7(13) . .
C23A C22A C27A 127.2(12) . .
C23A C22A H22A 116.4 . .
C27A C22A H22A 116.4 . .
C34B C33B C32B 112.7(10) . .
C34B C33B H33A 109.0 . .
C32B C33B H33A 109.0 . .
C34B C33B H33B 109.0 . .
C32B C33B H33B 109.0 . .
H33A C33B H33B 107.8 . .
C15A C16A C17A 120.4(13) . .
C15A C16A C14A 121.4(12) . .
C17A C16A C14A 117.7(12) . .
C16A C14A C13A 110.3(9) . .
C16A C14A C32A 113.5(11) . .
C13A C14A C32A 110.0(11) . .
C16A C14A H14A 107.6 . .
C13A C14A H14A 107.6 . .
C32A C14A H14A 107.6 . .
C03E C38B C39B 111.8(12) . .
C03E C38B H38A 109.3 . .
C39B C38B H38A 109.3 . .
C03E C38B H38B 109.3 . .
C39B C38B H38B 109.3 . .
H38A C38B H38B 107.9 . .
C39C C38C C28C 115.8(13) . .
C39C C38C H38C 108.3 . .
C28C C38C H38C 108.3 . .
C39C C38C H38D 108.3 . .
C28C C38C H38D 108.3 . .
H38C C38C H38D 107.4 . .
C36C C35C C21C 116.2(15) . .
C36C C35C H35A 108.2 . .
C21C C35C H35A 108.2 . .
C36C C35C H35B 108.2 . .
C21C C35C H35B 108.2 . .
H35A C35C H35B 107.4 . .
C29C C30C C31C 106.2(11) . .
C29C C30C H30A 110.5 . .
C31C C30C H30A 110.5 . .
C29C C30C H30B 110.5 . .
C31C C30C H30B 110.5 . .
H30A C30C H30B 108.7 . .
C30B C29B C7B 113.2(12) . .
C30B C29B H19 108.9 . .
C7B C29B H19 108.9 . .
C30B C29B H20 108.9 . .
C7B C29B H20 108.9 . .
H19 C29B H20 107.8 . .
C36B C35B C21B 118.7(13) . .
C36B C35B H21 107.6 . .
C21B C35B H21 107.6 . .
C36B C35B H22 107.6 . .
C21B C35B H22 107.6 . .
H21 C35B H22 107.1 . .
C14C C32C C33C 110.1(16) . .
C14C C32C H32C 109.6 . .
C33C C32C H32C 109.6 . .
C14C C32C H32D 109.6 . .
C33C C32C H32D 109.6 . .
H32C C32C H32D 108.2 . .
C30A C29A C7A 114.1(12) . .
C30A C29A H1 108.7 . .
C7A C29A H1 108.7 . .
C30A C29A H2 108.7 . .
C7A C29A H2 108.7 . .
H1 C29A H2 107.6 . .
C39A C38A C28A 114.6(12) . .
C39A C38A H3 108.6 . .
C28A C38A H3 108.6 . .
C39A C38A H4 108.6 . .
C28A C38A H4 108.6 . .
H3 C38A H4 107.6 . .
C38A C39A C40A 121.4(14) . .
C38A C39A H39A 107.0 . .
C40A C39A H39A 107.0 . .
C38A C39A H39B 107.0 . .
C40A C39A H39B 107.0 . .
H39A C39A H39B 106.7 . .
O13B C31B C30B 116.4(13) . .
O13B C31B H31A 108.2 . .
C30B C31B H31A 108.2 . .
O13B C31B H31B 108.2 . .
C30B C31B H31B 108.2 . .
H31A C31B H31B 107.3 . .
O14B C34B C33B 111.7(10) . .
O14B C34B H34A 109.3 . .
C33B C34B H34A 109.3 . .
O14B C34B H34B 109.3 . .
C33B C34B H34B 109.3 . .
H34A C34B H34B 107.9 . .
O13C C31C C30C 109.4(11) . .
O13C C31C H31C 109.8 . .
C30C C31C H31C 109.8 . .
O13C C31C H31D 109.8 . .
C30C C31C H31D 109.8 . .
H31C C31C H31D 108.3 . .
C36A C35A C21A 117.4(16) . .
C36A C35A H5 108.0 . .
C21A C35A H5 108.0 . .
C36A C35A H6 108.0 . .
C21A C35A H6 108.0 . .
H5 C35A H6 107.2 . .
C31B C30B C29B 111.6(14) . .
C31B C30B H23 109.3 . .
C29B C30B H23 109.3 . .
C31B C30B H24 109.3 . .
C29B C30B H24 109.3 . .
H23 C30B H24 108.0 . .
C33A C32A C14A 113.7(16) . .
C33A C32A H7 108.8 . .
C14A C32A H7 108.8 . .
C33A C32A H8 108.8 . .
C14A C32A H8 108.8 . .
H7 C32A H8 107.7 . .
O16A C40A C39A 112.3(15) . .
O16A C40A H40A 109.1 . .
C39A C40A H40A 109.1 . .
O16A C40A H40B 109.1 . .
C39A C40A H40B 109.1 . .
H40A C40A H40B 107.9 . .
C38B C39B C40B 116(2) . .
C38B C39B H39C 108.2 . .
C40B C39B H39C 108.2 . .
C38B C39B H39D 108.2 . .
C40B C39B H39D 108.2 . .
H39C C39B H39D 107.3 . .
C29A C30A C31A 115.5(18) . .
C29A C30A H9 108.4 . .
C31A C30A H9 108.4 . .
C29A C30A H10 108.4 . .
C31A C30A H10 108.4 . .
H9 C30A H10 107.5 . .
C35B C36B C37B 106.6(16) . .
C35B C36B H36A 110.4 . .
C37B C36B H36A 110.4 . .
C35B C36B H36B 110.4 . .
C37B C36B H36B 110.4 . .
H36A C36B H36B 108.6 . .
C38C C39C C40C 119(2) . .
C38C C39C H39E 107.6 . .
C40C C39C H39E 107.6 . .
C38C C39C H39F 107.6 . .
C40C C39C H39F 107.6 . .
H39E C39C H39F 107.1 . .
O16B C40B C39B 101(2) . .
O16B C40B H40C 111.5 . .
C39B C40B H40C 111.5 . .
O16B C40B H40D 111.5 . .
C39B C40B H40D 111.5 . .
H40C C40B H40D 109.3 . .
O13A C31A C30A 104(2) . .
O13A C31A H11 110.9 . .
C30A C31A H11 110.9 . .
O13A C31A H12 110.8 . .
C30A C31A H12 110.9 . .
H11 C31A H12 108.9 . .
C32A C33A C34A 99(2) . .
C32A C33A H13 112.0 . .
C34A C33A H13 112.0 . .
C32A C33A H14 112.0 . .
C34A C33A H14 112.0 . .
H13 C33A H14 109.7 . .
O9O C3 N7 123(2) . .
C3 N7 C17 114(2) . .
C3 N7 C38 115(2) . .
C17 N7 C38 131(2) . .
N7 C17 H17A 109.5 . .
N7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O15A C37A C36A 126(3) . .
O15A C37A H37A 105.9 . .
C36A C37A H37A 105.9 . .
O15A C37A H37B 105.9 . .
C36A C37A H37B 105.9 . .
H37A C37A H37B 106.2 . .
O16C C40C C39C 119(3) . .
O16C C40C H40E 107.7 . .
C39C C40C H40E 107.7 . .
O16C C40C H40F 107.6 . .
C39C C40C H40F 107.7 . .
H40E C40C H40F 107.1 . .
N7 C38 H38E 109.5 . .
N7 C38 H38F 109.5 . .
H38E C38 H38F 109.5 . .
N7 C38 H38G 109.5 . .
H38E C38 H38G 109.5 . .
H38F C38 H38G 109.5 . .
O14A C34A C33A 105(3) . .
O14A C34A H15 110.8 . .
C33A C34A H15 110.8 . .
O14A C34A H16 110.8 . .
C33A C34A H16 110.8 . .
H15 C34A H16 108.9 . .
O14C C34C C33C 107(3) . .
O14C C34C H34C 110.4 . .
C33C C34C H34C 110.3 . .
O14C C34C H34D 110.4 . .
C33C C34C H34D 110.4 . .
H34C C34C H34D 108.6 . .
O15C C37C C36C 99(3) . .
O15C C37C H37C 111.9 . .
C36C C37C H37C 112.0 . .
O15C C37C H37D 111.9 . .
C36C C37C H37D 111.9 . .
H37C C37C H37D 109.6 . .
C35C C36C C37C 122(2) . .
C35C C36C H36C 106.8 . .
C37C C36C H36C 106.8 . .
C35C C36C H36D 106.7 . .
C37C C36C H36D 106.7 . .
H36C C36C H36D 106.6 . .
O15B C37B C36B 122(2) . .
O15B C37B H25 106.9 . .
C36B C37B H25 106.9 . .
O15B C37B H26 106.9 . .
C36B C37B H26 106.9 . .
H25 C37B H26 106.7 . .
C35A C36A C37A 107(2) . .
C35A C36A H17 110.4 . .
C37A C36A H17 110.4 . .
C35A C36A H18 110.4 . .
C37A C36A H18 110.4 . .
H17 C36A H18 108.6 . .
C32C C33C C34C 160(3) . .
C32C C33C H33C 96.3 . .
C34C C33C H33C 96.3 . .
C32C C33C H33D 96.2 . .
C34C C33C H33D 96.2 . .
H33C C33C H33D 103.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni2 O2A 1.987(7) .
Ni2 O7B 2.006(7) 3_665
Ni2 O8B 2.019(8) 3_665
Ni2 O3A 2.033(8) .
Ni2 O14B 2.121(8) 6_656
Ni2 O2I 2.157(10) .
Ni10 O00W 2.003(8) 5_566
Ni10 O00Z 2.024(7) .
Ni10 O00M 2.028(7) .
Ni10 O00G 2.032(8) 5_566
Ni10 O13B 2.098(9) 5_566
Ni10 O10I 2.130(11) .
Ni9 O016 2.021(8) 5_566
Ni9 O00W 2.026(7) .
Ni9 O00I 2.029(7) 5_566
Ni9 O9O 2.050(10) .
Ni9 O00D 2.056(8) .
Ni9 O9I 2.184(13) .
Ni5 O12A 2.003(8) .
Ni5 O5B 2.009(8) .
Ni5 O4B 2.021(8) .
Ni5 O11A 2.028(9) .
Ni5 O13C 2.115(9) .
Ni5 O5I 2.134(12) .
Ni12 O016 1.978(8) .
Ni12 O00Z 2.009(8) 2_765
Ni12 O00N 2.034(8) .
Ni12 O00H 2.042(8) 2_765
Ni12 O12O 2.125(10) .
Ni12 O12I 2.173(11) .
Ni11 O00O 1.987(7) 3_675
Ni11 O00O 2.015(7) .
Ni11 O00E 2.016(8) 3_675
Ni11 O00K 2.034(8) .
Ni11 O11I 2.126(13) .
Ni11 O11O 2.166(12) .
Ni7 O8B 1.976(8) .
Ni7 O2B 2.003(8) 2_655
Ni7 O1B 2.033(8) 2_655
Ni7 O9B 2.042(8) .
Ni7 O7O 2.092(9) .
Ni7 O7I 2.215(13) .
Ni6 O5B 2.000(8) .
Ni6 O5A 2.011(8) 2_655
Ni6 O6B 2.022(8) .
Ni6 O4A 2.029(7) 2_655
Ni6 O6I 2.166(14) .
Ni6 O6O 2.262(15) .
Ni8 O12B 2.001(8) .
Ni8 O11B 2.013(8) 3_665
Ni8 O11B 2.012(8) .
Ni8 O10B 2.036(7) 3_665
Ni8 O8I 2.166(14) .
Ni8 O8O 2.179(13) .
Ni1 O2A 1.997(7) .
Ni1 O1A 2.002(8) .
Ni1 O2B 2.019(9) .
Ni1 O3B 2.037(8) .
Ni1 O1I 2.130(13) .
Ni1 O1O 2.252(17) .
Ni4 O11A 1.994(8) .
Ni4 O5A 1.998(8) 2_655
Ni4 O6A 2.008(9) 2_655
Ni4 O10A 2.014(9) .
Ni4 O4O 2.118(13) .
Ni4 O4I 2.240(13) .
Ni3 O8A 2.000(9) 2_655
Ni3 O7A 2.014(9) 2_655
Ni3 O8A 2.022(9) .
Ni3 O9A 2.040(9) .
Ni3 O3I 2.172(13) .
Ni3 O3O 2.225(18) .
O00D C12C 1.369(13) .
O00E C26C 1.406(12) .
O00E Ni11 2.016(8) 2_765
O3A C5A 1.379(12) .
O00G C10C 1.364(13) .
O00G Ni10 2.032(8) 6_656
O00H C19C 1.335(13) .
O00H Ni12 2.042(8) 3_675
O00I C5C 1.388(13) .
O00I Ni9 2.029(7) 6_656
O7B C17B 1.376(13) .
O7B Ni2 2.007(7) 2_655
O00K C24C 1.335(12) .
O6B C12B 1.361(13) .
O00M C17C 1.331(13) .
O00N C3C 1.379(13) .
O00O C25C 1.365(13) .
O00O Ni11 1.988(7) 2_765
O10B C24B 1.350(13) .
O10B Ni8 2.036(7) 2_655
O12B C26B 1.370(12) .
O4B C10B 1.360(13) .
O8B C18B 1.379(13) .
O8B Ni2 2.019(8) 2_655
O3B C5B 1.351(14) .
O12A C26A 1.342(14) .
O4A C10A 1.325(14) .
O4A Ni6 2.029(7) 3_665
O00W C11C 1.338(12) .
O00W Ni10 2.003(8) 6_656
O1B C3B 1.368(13) .
O1B Ni7 2.033(8) 3_665
O1A C3A 1.432(14) .
O00Z C18C 1.347(13) .
O00Z Ni12 2.009(8) 3_675
O9B C19B 1.376(13) .
O13B C31B 1.359(15) .
O13B Ni10 2.098(9) 6_656
O6A C12A 1.417(15) .
O6A Ni4 2.008(9) 3_665
O2A C4A 1.349(14) .
O10A C24A 1.422(15) .
O11B C25B 1.336(13) .
O11B Ni8 2.013(8) 2_655
O016 C4C 1.371(14) .
O016 Ni9 2.021(8) 6_656
O5B C11B 1.310(14) .
O9A C19A 1.355(14) .
O11A C25A 1.342(13) .
O13C C31C 1.483(15) .
O2B C4B 1.291(13) .
O2B Ni7 2.003(8) 3_665
O7A C17A 1.353(15) .
O7A Ni3 2.014(9) 3_665
O8A C18A 1.369(15) .
O8A Ni3 2.000(9) 3_665
O5A C11A 1.322(14) .
O5A Ni4 1.998(8) 3_665
O5A Ni6 2.011(8) 3_665
O14B C34B 1.484(15) .
O14B Ni2 2.121(8) 5_566
O9O C3 1.138(16) .
C6B C1B 1.338(15) .
C6B C5B 1.403(15) .
C6B C7B 1.547(15) .
C9B C8B 1.361(14) .
C9B C10B 1.408(16) .
C9B C7B 1.503(14) .
C5C C6C 1.371(15) .
C5C C4C 1.398(16) .
C2C C1C 1.395(15) .
C2C C3C 1.397(15) .
C2C C28C 1.480(15) .
C1C C6C 1.447(14) .
C1C H1C 0.9500 .
C24C C25C 1.387(15) .
C24C C23C 1.468(15) .
C6C C7C 1.527(15) .
C5B C4B 1.433(14) .
C25C C26C 1.418(15) .
C8B C13B 1.369(14) .
C8B H8B 0.9500 .
C7C C9C 1.494(15) .
C7C C29C 1.554(15) .
C7C H7C 1.0000 .
C4B C3B 1.452(17) .
C9C C10C 1.384(16) .
C9C C8C 1.447(15) .
C23B C24B 1.427(15) .
C23B C22B 1.425(15) .
C23B C21B 1.514(15) .
C16C C17C 1.392(15) .
C16C C15C 1.404(16) .
C16C C14C 1.530(15) .
C22C C27C 1.391(15) .
C22C C23C 1.400(15) .
C22C H22C 0.9500 .
C26C C27C 1.369(14) .
C20C C15C 1.375(15) .
C20C C19C 1.400(15) .
C20C C21C 1.476(16) .
C13C C8C 1.360(14) .
C13C C12C 1.389(15) .
C13C C14C 1.520(15) .
C25B C26B 1.380(15) .
C25B C24B 1.434(15) .
C14C C32C 1.503(16) .
C14C H14C 1.0000 .
C11B C12B 1.410(15) .
C11B C10B 1.427(16) .
C1B C2B 1.486(15) .
C1B H1B 0.9500 .
C9A C8A 1.357(16) .
C9A C10A 1.384(16) .
C9A C7A 1.543(16) .
C11C C10C 1.391(14) .
C11C C12C 1.450(15) .
C23C C21C 1.499(15) .
C2A C3A 1.344(17) .
C2A C1A 1.433(15) .
C2A C28A 1.522(15) .
C18B C19B 1.380(16) .
C18B C17B 1.433(15) .
C12B C13B 1.400(16) .
C3C C4C 1.383(17) .
C19B C20B 1.418(16) .
C19C C18C 1.429(15) .
C15C H15C 0.9500 .
C13B C14B 1.488(15) .
C27C C28C 1.534(15) .
C3A C4A 1.416(15) .
C18C C17C 1.424(15) .
C16B C15B 1.362(15) .
C16B C17B 1.377(14) .
C16B C14B 1.560(15) .
C8C H8C 0.9500 .
C20B C15B 1.389(16) .
C20B C21B 1.489(17) .
C22B C27B 1.381(15) .
C22B H22B 0.9500 .
C5A C6A 1.396(16) .
C5A C4A 1.405(15) .
C26A C27A 1.407(15) .
C26A C25A 1.414(16) .
C28C C38C 1.548(15) .
C28C H28C 1.0000 .
C21C C35C 1.542(15) .
C21C H21C 1.0000 .
C3B C2B 1.353(15) .
C2B C03E 1.459(16) .
C14B C32B 1.552(14) .
C14B H14B 1.0000 .
C15B H15B 0.9500 .
C10A C11A 1.461(17) .
C1A C6A 1.385(14) .
C1A H1A 0.9500 .
C26B C27B 1.389(15) .
C27B C03E 1.530(15) .
C8A C13A 1.391(17) .
C8A H8A 0.9500 .
C6A C7A 1.514(15) .
C29C C30C 1.523(17) .
C29C H29A 0.9900 .
C29C H29B 0.9900 .
C13A C12A 1.363(17) .
C13A C14A 1.536(17) .
C25A C24A 1.367(17) .
C03E C38B 1.510(15) .
C03E H03E 1.0000 .
C19A C18A 1.384(17) .
C19A C20A 1.401(18) .
C28A C27A 1.501(17) .
C28A C38A 1.505(16) .
C28A H28A 1.0000 .
C17A C16A 1.389(18) .
C17A C18A 1.412(18) .
C11A C12A 1.411(18) .
C27A C22A 1.386(18) .
C7B C29B 1.522(16) .
C7B H7B 1.0000 .
C15A C16A 1.390(17) .
C15A C20A 1.458(17) .
C15A H15A 0.9500 .
C21B C35B 1.518(16) .
C21B H21B 1.0000 .
C24A C23A 1.360(17) .
C23A C22A 1.346(18) .
C23A C21A 1.528(18) .
C7A C29A 1.521(15) .
C7A H7A 1.0000 .
C32B C33B 1.548(16) .
C32B H32A 0.9900 .
C32B H32B 0.9900 .
C20A C21A 1.499(18) .
C21A C35A 1.541(18) .
C21A H21A 1.0000 .
C22A H22A 0.9500 .
C33B C34B 1.489(18) .
C33B H33A 0.9900 .
C33B H33B 0.9900 .
C16A C14A 1.523(18) .
C14A C32A 1.566(16) .
C14A H14A 1.0000 .
C38B C39B 1.56(2) .
C38B H38A 0.9900 .
C38B H38B 0.9900 .
C38C C39C 1.41(2) .
C38C H38C 0.9900 .
C38C H38D 0.9900 .
C35C C36C 1.38(3) .
C35C H35A 0.9900 .
C35C H35B 0.9900 .
C30C C31C 1.563(17) .
C30C H30A 0.9900 .
C30C H30B 0.9900 .
C29B C30B 1.519(19) .
C29B H19 0.9900 .
C29B H20 0.9900 .
C35B C36B 1.480(15) .
C35B H21 0.9900 .
C35B H22 0.9900 .
C32C C33C 1.602(17) .
C32C H32C 0.9900 .
C32C H32D 0.9900 .
C29A C30A 1.49(2) .
C29A H1 0.9900 .
C29A H2 0.9900 .
C38A C39A 1.503(19) .
C38A H3 0.9900 .
C38A H4 0.9900 .
C39A C40A 1.510(15) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C31B C30B 1.48(2) .
C31B H31A 0.9900 .
C31B H31B 0.9900 .
C34B H34A 0.9900 .
C34B H34B 0.9900 .
C31C H31C 0.9900 .
C31C H31D 0.9900 .
C35A C36A 1.43(2) .
C35A H5 0.9900 .
C35A H6 0.9900 .
C30B H23 0.9900 .
C30B H24 0.9900 .
C32A C33A 1.54(3) .
C32A H7 0.9900 .
C32A H8 0.9900 .
C40A O16A 1.500(16) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C39B C40B 1.575(18) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C30A C31A 1.551(18) .
C30A H9 0.9900 .
C30A H10 0.9900 .
O16C C40C 1.40(4) .
C36B C37B 1.631(17) .
C36B H36A 0.9900 .
C36B H36B 0.9900 .
C39C C40C 1.43(4) .
C39C H39E 0.9900 .
C39C H39F 0.9900 .
O16B C40B 1.44(3) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C31A O13A 1.398(18) .
C31A H11 0.9900 .
C31A H12 0.9900 .
C33A C34A 1.576(18) .
C33A H13 0.9900 .
C33A H14 0.9900 .
C3 N7 1.443(17) .
N7 C17 1.451(17) .
N7 C38 1.496(18) .
O15B C37B 1.438(18) .
O15A C37A 1.393(18) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C37A C36A 1.594(18) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
O14A C34A 1.458(18) .
C40C H40E 0.9900 .
C40C H40F 0.9900 .
C38 H38E 0.9800 .
C38 H38F 0.9800 .
C38 H38G 0.9800 .
C34A H15 0.9900 .
C34A H16 0.9900 .
C34C O14C 1.440(18) .
C34C C33C 1.617(18) .
C34C H34C 0.9900 .
C34C H34D 0.9900 .
C37C O15C 1.42(4) .
C37C C36C 1.562(18) .
C37C H37C 0.9900 .
C37C H37D 0.9900 .
C36C H36C 0.9900 .
C36C H36D 0.9900 .
C37B H25 0.9900 .
C37B H26 0.9900 .
C36A H17 0.9900 .
C36A H18 0.9900 .
C33C H33C 0.9900 .
C33C H33D 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Ni9 O00I C5C C6C -174.5(8) 6_656
Ni9 O00I C5C C4C 5.4(12) 6_656
C3C C2C C1C C6C 0.8(15) .
C28C C2C C1C C6C 178.2(9) .
Ni11 O00K C24C C25C -4.3(12) .
Ni11 O00K C24C C23C 176.4(8) .
O00I C5C C6C C1C -177.8(9) .
C4C C5C C6C C1C 2.4(15) .
O00I C5C C6C C7C -1.8(15) .
C4C C5C C6C C7C 178.4(10) .
C2C C1C C6C C5C -1.9(15) .
C2C C1C C6C C7C -177.8(9) .
Ni1 O3B C5B C6B -177.8(8) .
Ni1 O3B C5B C4B 2.2(12) .
C1B C6B C5B O3B -178.8(10) .
C7B C6B C5B O3B -1.2(15) .
C1B C6B C5B C4B 1.2(15) .
C7B C6B C5B C4B 178.8(9) .
Ni11 O00O C25C C24C -177.7(8) 2_765
Ni11 O00O C25C C24C -1.5(12) .
Ni11 O00O C25C C26C 1.1(12) 2_765
Ni11 O00O C25C C26C 177.2(8) .
O00K C24C C25C O00O 4.2(15) .
C23C C24C C25C O00O -176.5(9) .
O00K C24C C25C C26C -174.6(9) .
C23C C24C C25C C26C 4.8(15) .
C10B C9B C8B C13B 2.0(16) .
C7B C9B C8B C13B 179.8(10) .
C5C C6C C7C C9C -83.8(12) .
C1C C6C C7C C9C 91.9(11) .
C5C C6C C7C C29C 148.9(10) .
C1C C6C C7C C29C -35.4(13) .
Ni7 O2B C4B C5B 179.5(9) 3_665
Ni1 O2B C4B C5B -0.7(15) .
Ni7 O2B C4B C3B 3.2(15) 3_665
Ni1 O2B C4B C3B -177.0(9) .
O3B C5B C4B O2B -1.1(17) .
C6B C5B C4B O2B 178.9(11) .
O3B C5B C4B C3B 175.3(10) .
C6B C5B C4B C3B -4.7(16) .
C6C C7C C9C C10C 86.3(12) .
C29C C7C C9C C10C -147.5(10) .
C6C C7C C9C C8C -92.0(11) .
C29C C7C C9C C8C 34.3(14) .
Ni11 O00E C26C C27C -174.3(8) 2_765
Ni11 O00E C26C C25C 3.9(10) 2_765
O00O C25C C26C C27C 174.8(9) .
C24C C25C C26C C27C -6.5(16) .
O00O C25C C26C O00E -3.5(14) .
C24C C25C C26C O00E 175.3(9) .
Ni8 O11B C25B C26B 179.9(9) 2_655
Ni8 O11B C25B C26B 1.1(13) .
Ni8 O11B C25B C24B 0.6(13) 2_655
Ni8 O11B C25B C24B -178.2(8) .
Ni8 O10B C24B C23B 175.7(8) 2_655
Ni8 O10B C24B C25B -4.2(11) 2_655
C22B C23B C24B O10B 177.6(10) .
C21B C23B C24B O10B -0.9(16) .
C22B C23B C24B C25B -2.6(16) .
C21B C23B C24B C25B 179.0(10) .
O11B C25B C24B O10B 2.6(15) .
C26B C25B C24B O10B -176.8(10) .
O11B C25B C24B C23B -177.3(10) .
C26B C25B C24B C23B 3.4(16) .
C8C C13C C14C C32C -38.9(15) .
C12C C13C C14C C32C 144.1(11) .
C8C C13C C14C C16C 90.5(12) .
C12C C13C C14C C16C -86.6(12) .
C17C C16C C14C C32C -149.3(11) .
C15C C16C C14C C32C 36.9(15) .
C17C C16C C14C C13C 83.3(12) .
C15C C16C C14C C13C -90.4(12) .
Ni6 O5B C11B C12B 0.7(14) .
Ni5 O5B C11B C12B -178.3(9) .
Ni6 O5B C11B C10B 178.9(9) .
Ni5 O5B C11B C10B -0.1(14) .
C5B C6B C1B C2B 0.6(15) .
C7B C6B C1B C2B -176.9(9) .
Ni10 O00W C11C C10C -3.2(12) 6_656
Ni9 O00W C11C C10C -178.7(8) .
Ni10 O00W C11C C12C 176.3(8) 6_656
Ni9 O00W C11C C12C 0.7(12) .
C27C C22C C23C C24C 0.1(15) .
C27C C22C C23C C21C 176.4(10) .
O00K C24C C23C C22C 177.6(9) .
C25C C24C C23C C22C -1.7(15) .
O00K C24C C23C C21C 1.1(15) .
C25C C24C C23C C21C -178.2(10) .
Ni7 O8B C18B C19B 0.5(13) .
Ni2 O8B C18B C19B -178.8(9) 2_655
Ni7 O8B C18B C17B -178.0(8) .
Ni2 O8B C18B C17B 2.7(12) 2_655
Ni6 O6B C12B C13B -175.9(8) .
Ni6 O6B C12B C11B 1.4(11) .
O5B C11B C12B O6B -1.5(16) .
C10B C11B C12B O6B -179.6(10) .
O5B C11B C12B C13B 175.9(11) .
C10B C11B C12B C13B -2.3(17) .
Ni12 O00N C3C C4C -1.2(13) .
Ni12 O00N C3C C2C -179.9(9) .
C1C C2C C3C O00N 178.5(9) .
C28C C2C C3C O00N 1.1(16) .
C1C C2C C3C C4C -0.2(16) .
C28C C2C C3C C4C -177.6(10) .
Ni7 O9B C19B C18B 1.9(12) .
Ni7 O9B C19B C20B -178.9(8) .
O8B C18B C19B O9B -1.7(16) .
C17B C18B C19B O9B 176.8(9) .
O8B C18B C19B C20B 179.1(10) .
C17B C18B C19B C20B -2.5(16) .
Ni12 O00H C19C C20C -171.9(8) 3_675
Ni12 O00H C19C C18C 6.2(11) 3_675
C15C C20C C19C O00H -179.5(10) .
C21C C20C C19C O00H -6.0(16) .
C15C C20C C19C C18C 2.5(15) .
C21C C20C C19C C18C 176.1(9) .
C19C C20C C15C C16C -4.2(16) .
C21C C20C C15C C16C -177.4(10) .
C17C C16C C15C C20C 3.6(16) .
C14C C16C C15C C20C 177.5(10) .
C9B C8B C13B C12B -2.7(16) .
C9B C8B C13B C14B -177.2(10) .
O6B C12B C13B C8B 179.8(9) .
C11B C12B C13B C8B 2.8(15) .
O6B C12B C13B C14B -5.2(15) .
C11B C12B C13B C14B 177.7(10) .
O00E C26C C27C C22C -177.2(9) .
C25C C26C C27C C22C 4.7(15) .
O00E C26C C27C C28C -2.4(15) .
C25C C26C C27C C28C 179.5(9) .
C23C C22C C27C C26C -1.6(15) .
C23C C22C C27C C28C -176.2(10) .
C1A C2A C3A C4A -0.2(17) .
C28A C2A C3A C4A -178.1(11) .
C1A C2A C3A O1A 179.3(10) .
C28A C2A C3A O1A 1.4(18) .
Ni1 O1A C3A C2A -177.3(9) .
Ni1 O1A C3A C4A 2.3(11) .
Ni12 O00Z C18C C17C 172.5(8) 3_675
Ni10 O00Z C18C C17C 4.4(12) .
Ni12 O00Z C18C C19C -6.0(13) 3_675
Ni10 O00Z C18C C19C -174.1(8) .
O00H C19C C18C O00Z -0.1(15) .
C20C C19C C18C O00Z 178.1(10) .
O00H C19C C18C C17C -178.6(10) .
C20C C19C C18C C17C -0.4(16) .
C12C C13C C8C C9C -1.3(16) .
C14C C13C C8C C9C -178.4(9) .
C10C C9C C8C C13C 1.6(15) .
C7C C9C C8C C13C 179.9(10) .
O9B C19B C20B C15B -179.0(10) .
C18B C19B C20B C15B 0.2(15) .
O9B C19B C20B C21B -0.9(16) .
C18B C19B C20B C21B 178.3(10) .
C24B C23B C22B C27B 0.6(18) .
C21B C23B C22B C27B 178.9(11) .
Ni10 O00G C10C C9C 179.9(8) 6_656
Ni10 O00G C10C C11C 2.8(12) 6_656
C8C C9C C10C O00G -179.7(10) .
C7C C9C C10C O00G 2.0(16) .
C8C C9C C10C C11C -2.8(16) .
C7C C9C C10C C11C 178.9(10) .
O00W C11C C10C O00G 0.2(15) .
C12C C11C C10C O00G -179.2(9) .
O00W C11C C10C C9C -176.8(10) .
C12C C11C C10C C9C 3.7(16) .
Ni2 O3A C5A C6A -178.2(8) .
Ni2 O3A C5A C4A 3.8(11) .
Ni5 O12A C26A C27A -172.3(9) .
Ni5 O12A C26A C25A 9.2(12) .
C1C C2C C28C C27C -89.2(12) .
C3C C2C C28C C27C 88.1(12) .
C1C C2C C28C C38C 39.5(14) .
C3C C2C C28C C38C -143.2(11) .
C26C C27C C28C C2C -85.4(12) .
C22C C27C C28C C2C 89.1(12) .
C26C C27C C28C C38C 145.6(10) .
C22C C27C C28C C38C -39.9(15) .
Ni2 O2A C4A C5A 3.1(13) .
Ni1 O2A C4A C5A 174.0(8) .
Ni2 O2A C4A C3A -176.7(9) .
Ni1 O2A C4A C3A -5.8(13) .
O3A C5A C4A O2A -4.8(15) .
C6A C5A C4A O2A 177.1(10) .
O3A C5A C4A C3A 175.0(9) .
C6A C5A C4A C3A -3.1(16) .
C2A C3A C4A O2A -178.0(11) .
O1A C3A C4A O2A 2.5(16) .
C2A C3A C4A C5A 2.2(18) .
O1A C3A C4A C5A -177.4(9) .
Ni2 O7B C17B C16B 172.3(8) 2_655
Ni2 O7B C17B C18B -8.4(11) 2_655
C15B C16B C17B O7B 174.6(9) .
C14B C16B C17B O7B -1.6(15) .
C15B C16B C17B C18B -4.6(15) .
C14B C16B C17B C18B 179.1(9) .
O8B C18B C17B O7B 3.9(14) .
C19B C18B C17B O7B -174.5(9) .
O8B C18B C17B C16B -176.8(9) .
C19B C18B C17B C16B 4.8(16) .
Ni9 O00D C12C C13C -176.9(9) .
Ni9 O00D C12C C11C 2.9(11) .
C8C C13C C12C O00D -178.0(10) .
C14C C13C C12C O00D -0.9(16) .
C8C C13C C12C C11C 2.2(16) .
C14C C13C C12C C11C 179.3(9) .
O00W C11C C12C O00D -2.6(15) .
C10C C11C C12C O00D 176.8(9) .
O00W C11C C12C C13C 177.2(10) .
C10C C11C C12C C13C -3.3(16) .
C15C C20C C21C C23C 88.7(13) .
C19C C20C C21C C23C -84.5(12) .
C15C C20C C21C C35C -38.8(15) .
C19C C20C C21C C35C 148.1(10) .
C22C C23C C21C C20C -89.3(12) .
C24C C23C C21C C20C 86.9(12) .
C22C C23C C21C C35C 40.5(15) .
C24C C23C C21C C35C -143.3(10) .
Ni7 O1B C3B C2B 173.6(9) 3_665
Ni7 O1B C3B C4B -2.8(12) 3_665
O2B C4B C3B C2B -176.7(11) .
C5B C4B C3B C2B 6.9(17) .
O2B C4B C3B O1B -0.2(17) .
C5B C4B C3B O1B -176.6(10) .
O1B C3B C2B C03E 3.8(17) .
C4B C3B C2B C03E 180.0(10) .
O1B C3B C2B C1B 178.8(9) .
C4B C3B C2B C1B -5.1(16) .
C6B C1B C2B C3B 1.3(15) .
C6B C1B C2B C03E 176.4(10) .
C8B C13B C14B C32B -36.7(15) .
C12B C13B C14B C32B 148.9(10) .
C8B C13B C14B C16B 87.8(12) .
C12B C13B C14B C16B -86.5(12) .
C15B C16B C14B C13B -87.7(12) .
C17B C16B C14B C13B 88.3(11) .
C15B C16B C14B C32B 39.1(13) .
C17B C16B C14B C32B -144.9(9) .
C17B C16B C15B C20B 2.5(16) .
C14B C16B C15B C20B 178.5(10) .
C19B C20B C15B C16B -0.1(16) .
C21B C20B C15B C16B -178.1(10) .
Ni6 O4A C10A C9A 177.8(9) 3_665
Ni6 O4A C10A C11A -4.3(12) 3_665
C8A C9A C10A O4A 178.6(11) .
C7A C9A C10A O4A -0.8(16) .
C8A C9A C10A C11A 0.8(16) .
C7A C9A C10A C11A -178.6(10) .
C3A C2A C1A C6A -1.0(17) .
C28A C2A C1A C6A 176.9(10) .
Ni8 O12B C26B C25B 5.7(11) .
Ni8 O12B C26B C27B -177.9(8) .
O11B C25B C26B O12B -4.7(16) .
C24B C25B C26B O12B 174.6(9) .
O11B C25B C26B C27B 178.7(10) .
C24B C25B C26B C27B -2.0(17) .
Ni10 O00M C17C C16C 173.2(9) .
Ni10 O00M C17C C18C -8.4(12) .
C15C C16C C17C O00M 177.2(10) .
C14C C16C C17C O00M 3.2(16) .
C15C C16C C17C C18C -1.2(16) .
C14C C16C C17C C18C -175.2(9) .
O00Z C18C C17C O00M 2.8(15) .
C19C C18C C17C O00M -178.7(10) .
O00Z C18C C17C C16C -178.7(10) .
C19C C18C C17C C16C -0.2(16) .
C23B C22B C27B C26B 0.8(18) .
C23B C22B C27B C03E -177.7(10) .
O12B C26B C27B C22B -176.3(10) .
C25B C26B C27B C22B -0.1(16) .
O12B C26B C27B C03E 2.2(16) .
C25B C26B C27B C03E 178.4(10) .
C10A C9A C8A C13A -0.3(17) .
C7A C9A C8A C13A 179.2(10) .
Ni5 O4B C10B C9B 175.1(9) .
Ni5 O4B C10B C11B -5.9(12) .
C8B C9B C10B O4B 177.7(10) .
C7B C9B C10B O4B -0.3(17) .
C8B C9B C10B C11B -1.2(16) .
C7B C9B C10B C11B -179.1(10) .
O5B C11B C10B O4B 4.3(17) .
C12B C11B C10B O4B -177.5(10) .
O5B C11B C10B C9B -176.8(11) .
C12B C11B C10B C9B 1.4(17) .
C2A C1A C6A C5A 0.1(16) .
C2A C1A C6A C7A -178.1(10) .
O3A C5A C6A C1A -176.0(9) .
C4A C5A C6A C1A 2.0(16) .
O3A C5A C6A C7A 2.3(16) .
C4A C5A C6A C7A -179.8(10) .
C9C C7C C29C C30C 59.3(13) .
C6C C7C C29C C30C -175.5(9) .
C9A C8A C13A C12A -2.3(17) .
C9A C8A C13A C14A -176.7(11) .
Ni4 O11A C25A C24A -1.5(15) .
Ni5 O11A C25A C24A 174.3(10) .
Ni4 O11A C25A C26A -175.8(8) .
Ni5 O11A C25A C26A 0.0(14) .
O12A C26A C25A O11A -6.4(16) .
C27A C26A C25A O11A 175.1(10) .
O12A C26A C25A C24A 179.3(11) .
C27A C26A C25A C24A 0.8(17) .
C3B C2B C03E C38B -145.7(11) .
C1B C2B C03E C38B 39.6(14) .
C3B C2B C03E C27B 83.2(13) .
C1B C2B C03E C27B -91.5(12) .
C22B C27B C03E C2B 94.3(13) .
C26B C27B C03E C2B -84.1(13) .
C22B C27B C03E C38B -35.9(15) .
C26B C27B C03E C38B 145.7(11) .
Ni12 O016 C4C C3C -2.3(15) .
Ni9 O016 C4C C3C 177.4(9) 6_656
Ni12 O016 C4C C5C 178.1(9) .
Ni9 O016 C4C C5C -2.2(14) 6_656
O00N C3C C4C O016 2.5(17) .
C2C C3C C4C O016 -178.8(11) .
O00N C3C C4C C5C -178.0(10) .
C2C C3C C4C C5C 0.8(19) .
C6C C5C C4C O016 177.6(10) .
O00I C5C C4C O016 -2.2(17) .
C6C C5C C4C C3C -1.9(18) .
O00I C5C C4C C3C 178.2(11) .
Ni3 O9A C19A C18A 4.2(13) .
Ni3 O9A C19A C20A -175.9(9) .
C3A C2A C28A C27A 89.5(15) .
C1A C2A C28A C27A -88.3(13) .
C3A C2A C28A C38A -138.5(13) .
C1A C2A C28A C38A 43.7(16) .
Ni3 O7A C17A C16A 174.4(10) 3_665
Ni3 O7A C17A C18A -4.2(13) 3_665
Ni4 O5A C11A C12A -5.5(16) 3_665
Ni6 O5A C11A C12A -179.3(11) 3_665
Ni4 O5A C11A C10A 176.9(9) 3_665
Ni6 O5A C11A C10A 3.1(15) 3_665
O4A C10A C11A O5A 0.8(17) .
C9A C10A C11A O5A 178.9(11) .
O4A C10A C11A C12A -176.9(11) .
C9A C10A C11A C12A 1.1(17) .
O12A C26A C27A C22A -177.9(10) .
C25A C26A C27A C22A 0.5(16) .
O12A C26A C27A C28A 1.8(17) .
C25A C26A C27A C28A -179.8(10) .
C38A C28A C27A C22A -34.6(16) .
C2A C28A C27A C22A 96.2(14) .
C38A C28A C27A C26A 145.7(11) .
C2A C28A C27A C26A -83.5(13) .
C8B C9B C7B C29B 34.7(15) .
C10B C9B C7B C29B -147.5(11) .
C8B C9B C7B C6B -93.4(12) .
C10B C9B C7B C6B 84.4(13) .
C1B C6B C7B C9B 92.1(12) .
C5B C6B C7B C9B -85.4(11) .
C1B C6B C7B C29B -36.3(13) .
C5B C6B C7B C29B 146.2(10) .
C8A C13A C12A C11A 4.4(19) .
C14A C13A C12A C11A 179.3(12) .
C8A C13A C12A O6A -178.9(11) .
C14A C13A C12A O6A -4.0(19) .
O5A C11A C12A C13A 178.4(12) .
C10A C11A C12A C13A -4(2) .
O5A C11A C12A O6A 1.3(19) .
C10A C11A C12A O6A 179.0(10) .
Ni4 O6A C12A C13A -173.4(10) 3_665
Ni4 O6A C12A C11A 3.6(13) 3_665
C15B C20B C21B C23B 89.1(13) .
C19B C20B C21B C23B -88.8(12) .
C15B C20B C21B C35B -37.2(16) .
C19B C20B C21B C35B 144.8(10) .
C24B C23B C21B C20B 87.6(13) .
C22B C23B C21B C20B -90.7(13) .
C24B C23B C21B C35B -146.3(11) .
C22B C23B C21B C35B 35.4(16) .
O11A C25A C24A C23A -176.2(11) .
C26A C25A C24A C23A -2.0(19) .
O11A C25A C24A O10A 5.1(17) .
C26A C25A C24A O10A 179.3(10) .
Ni4 O10A C24A C23A 175.5(10) .
Ni4 O10A C24A C25A -5.9(13) .
C25A C24A C23A C22A 1.8(18) .
O10A C24A C23A C22A -179.6(10) .
C25A C24A C23A C21A -175.1(11) .
O10A C24A C23A C21A 3.4(18) .
C1A C6A C7A C29A -38.6(16) .
C5A C6A C7A C29A 143.2(11) .
C1A C6A C7A C9A 89.3(12) .
C5A C6A C7A C9A -88.9(13) .
C8A C9A C7A C6A -93.5(12) .
C10A C9A C7A C6A 85.9(12) .
C8A C9A C7A C29A 35.7(15) .
C10A C9A C7A C29A -144.9(11) .
C13B C14B C32B C33B -58.9(12) .
C16B C14B C32B C33B 176.5(9) .
O9A C19A C20A C15A -177.5(10) .
C18A C19A C20A C15A 2.4(18) .
O9A C19A C20A C21A -1.4(18) .
C18A C19A C20A C21A 178.5(11) .
C16A C15A C20A C19A -3.4(17) .
C16A C15A C20A C21A -179.5(11) .
C19A C20A C21A C23A -86.7(15) .
C15A C20A C21A C23A 89.2(14) .
C19A C20A C21A C35A 143.8(13) .
C15A C20A C21A C35A -40.3(17) .
C22A C23A C21A C20A -92.3(14) .
C24A C23A C21A C20A 84.4(15) .
C22A C23A C21A C35A 36.8(17) .
C24A C23A C21A C35A -146.5(12) .
Ni3 O8A C18A C19A 177.8(9) 3_665
Ni3 O8A C18A C19A 6.2(14) .
Ni3 O8A C18A C17A -6.2(14) 3_665
Ni3 O8A C18A C17A -177.8(9) .
O9A C19A C18A O8A -7.3(18) .
C20A C19A C18A O8A 172.8(11) .
O9A C19A C18A C17A 176.8(11) .
C20A C19A C18A C17A -3.1(19) .
O7A C17A C18A O8A 7.3(17) .
C16A C17A C18A O8A -171.4(11) .
O7A C17A C18A C19A -176.8(11) .
C16A C17A C18A C19A 4.5(19) .
C24A C23A C22A C27A -0.5(19) .
C21A C23A C22A C27A 176.4(11) .
C26A C27A C22A C23A -0.7(18) .
C28A C27A C22A C23A 179.7(11) .
C14B C32B C33B C34B -58.7(13) .
C20A C15A C16A C17A 5.0(18) .
C20A C15A C16A C14A 177.8(10) .
O7A C17A C16A C15A 176.0(11) .
C18A C17A C16A C15A -5.4(18) .
O7A C17A C16A C14A 2.9(18) .
C18A C17A C16A C14A -178.5(10) .
C15A C16A C14A C13A -85.2(13) .
C17A C16A C14A C13A 87.8(14) .
C15A C16A C14A C32A 38.7(16) .
C17A C16A C14A C32A -148.3(12) .
C12A C13A C14A C16A -85.4(14) .
C8A C13A C14A C16A 89.0(14) .
C12A C13A C14A C32A 148.7(12) .
C8A C13A C14A C32A -37.0(16) .
C2B C03E C38B C39B 167.6(12) .
C27B C03E C38B C39B -63.8(15) .
C2C C28C C38C C39C 63(2) .
C27C C28C C38C C39C -169.8(17) .
C20C C21C C35C C36C -59(2) .
C23C C21C C35C C36C 172.9(17) .
C7C C29C C30C C31C -166.0(10) .
C9B C7B C29B C30B 176.0(11) .
C6B C7B C29B C30B -57.5(14) .
C20B C21B C35B C36B -168.0(13) .
C23B C21B C35B C36B 68.0(17) .
C13C C14C C32C C33C -78.8(18) .
C16C C14C C32C C33C 154.5(16) .
C6A C7A C29A C30A -62.9(17) .
C9A C7A C29A C30A 170.5(13) .
C27A C28A C38A C39A -172.9(11) .
C2A C28A C38A C39A 58.8(16) .
C28A C38A C39A C40A 179.3(14) .
Ni10 O13B C31B C30B 176.2(10) 6_656
Ni2 O14B C34B C33B 99.1(11) 5_566
C32B C33B C34B O14B -158.5(10) .
Ni5 O13C C31C C30C 73.0(12) .
C29C C30C C31C O13C -174.5(10) .
C20A C21A C35A C36A -66.8(19) .
C23A C21A C35A C36A 166.2(15) .
O13B C31B C30B C29B -176.2(12) .
C7B C29B C30B C31B -79.6(16) .
C16A C14A C32A C33A 175.3(18) .
C13A C14A C32A C33A -61(2) .
C38A C39A C40A O16A 169.2(15) .
C03E C38B C39B C40B 173.3(19) .
C7A C29A C30A C31A 170.3(19) .
C21B C35B C36B C37B 141.2(18) .
C28C C38C C39C C40C 175(3) .
C38B C39B C40B O16B 62(3) .
C29A C30A C31A O13A 142(2) .
C14A C32A C33A C34A -170(2) .
Ni9 O9O C3 N7 172.1(14) .
O9O C3 N7 C17 177(2) .
O9O C3 N7 C38 5(3) .
C38C C39C C40C O16C -52(5) .
C32A C33A C34A O14A 25(3) .
C21C C35C C36C C37C -180(2) .
O15C C37C C36C C35C 64(4) .
C35B C36B C37B O15B 171(3) .
C21A C35A C36A C37A -161.7(18) .
O15A C37A C36A C35A 61(5) .
C14C C32C C33C C34C -8(9) .
O14C C34C C33C C32C 83(9) .
