#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:07:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179012 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/10/4121068.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_4121068
loop_
_publ_author_name
'Xiao-Ping Zhou'
'Yuan Wu'
'Dan Li'
_publ_section_title
;
 Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to
 Cage Transformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16062
_journal_page_last               16065
_journal_paper_doi               10.1021/ja4092984
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C144 H132 Br16 N36 Ni8'
_chemical_formula_weight         4115.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 119.849(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.4995(10)
_cell_length_b                   19.4684(3)
_cell_length_c                   29.9799(14)
_cell_measurement_temperature    293(2)
_cell_volume                     18477.2(13)
_computing_cell_refinement
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
;
_computing_data_collection
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
;
_computing_data_reduction
;       
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2012 CrysAlis171 .NET)
(compiled SEP 29 21:02:00 2011)
;
_computing_molecular_graphics    Olex-2
_computing_publication_material  Olex-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33735
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 29-9-2011 CrysAlis171 .NET)
(compiled Sep 29 21:02:00 2011)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block-like
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         2.764
_refine_diff_density_min         -3.354
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1599P)²+226.8831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2474
_refine_ls_wR_factor_ref         0.2545
_reflns_number_gt                14722
_reflns_number_total             16751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4092984_si_002_4.cif
_cod_data_source_block           3
_cod_original_cell_volume        18477.2(10)
_cod_database_code               4121068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ni1 Ni 0.89437(3) 0.87027(5) 0.09242(3) 0.0210(2) Uani 1 1 d .
Ni2 Ni 1.08717(3) 0.86944(5) 0.19157(4) 0.0223(2) Uani 1 1 d .
Ni3 Ni 1.08968(3) 0.55509(5) 0.19442(4) 0.0255(2) Uani 1 1 d .
Ni4 Ni 1.10273(3) 0.55476(5) 0.40534(4) 0.0257(2) Uani 1 1 d .
Br1 Br 0.80487(3) 0.61839(5) -0.11911(3) 0.0570(3) Uani 1 1 d .
Br2 Br 0.77265(2) 1.00874(5) 0.20879(3) 0.0499(2) Uani 1 1 d .
Br3 Br 1.03465(3) 1.13385(4) 0.07389(3) 0.0461(2) Uani 1 1 d .
Br4 Br 1.12403(4) 0.93626(7) 0.16189(5) 0.0823(4) Uani 1 1 d .
Br5 Br 0.93022(4) 0.29966(5) 0.03587(4) 0.0635(3) Uani 1 1 d .
Br6 Br 1.27667(5) 0.45108(8) 0.43720(6) 0.1170(7) Uani 1 1 d .
Br7 Br 1.16323(4) 0.79877(5) 0.06151(5) 0.0763(3) Uani 1 1 d .
Br8 Br 1.15045(4) 0.48582(7) 0.47692(5) 0.0795(3) Uani 1 1 d .
C43 C 1.0427(2) 0.4500(4) 0.0750(2) 0.0369(15) Uani 1 1 d .
C39 C 1.08540(17) 0.7179(3) 0.2014(2) 0.0240(11) Uani 1 1 d .
H39 H 1.0925 0.7226 0.2356 0.029 Uiso 1 1 calc R
C61 C 1.08756(18) 0.5603(3) 0.2992(2) 0.0239(11) Uani 1 1 d .
H61 H 1.0592 0.5506 0.2870 0.029 Uiso 1 1 calc R
C25 C 0.99468(16) 0.8549(3) 0.1479(2) 0.0208(10) Uani 1 1 d .
H25 H 0.9971 0.8079 0.1444 0.025 Uiso 1 1 calc R
C26 C 1.01174(18) 0.9612(3) 0.1682(2) 0.0237(11) Uani 1 1 d .
N9 N 0.89671(15) 0.9791(3) 0.09796(19) 0.0266(10) Uani 1 1 d .
C49 C 0.99040(19) 0.5693(3) 0.1454(2) 0.0257(12) Uani 1 1 d .
H49 H 0.9871 0.6153 0.1358 0.031 Uiso 1 1 calc R
C40 C 1.07078(19) 0.6728(3) 0.1289(2) 0.0263(12) Uani 1 1 d .
C13 C 0.89953(17) 0.7067(3) 0.1057(2) 0.0239(11) Uani 1 1 d .
H13 H 0.8963 0.7023 0.1344 0.029 Uiso 1 1 calc R
C28 C 0.96855(18) 0.9545(3) 0.1439(2) 0.0226(11) Uani 1 1 d .
C1 C 0.91344(17) 0.8673(3) 0.2091(2) 0.0221(11) Uani 1 1 d .
H1 H 0.9422 0.8768 0.2264 0.027 Uiso 1 1 calc R
C4 C 0.85050(17) 0.8479(3) 0.1487(2) 0.0237(11) Uani 1 1 d .
C2 C 0.85028(18) 0.8439(3) 0.1949(2) 0.0258(12) Uani 1 1 d .
C14 C 0.90815(17) 0.6800(3) 0.0413(2) 0.0250(11) Uani 1 1 d .
C37 C 1.06769(19) 0.7438(3) 0.1224(2) 0.0260(12) Uani 1 1 d .
C27 C 1.0388(2) 1.0241(3) 0.1892(3) 0.0356(14) Uani 1 1 d .
H27A H 1.0568 1.0194 0.2257 0.053 Uiso 1 1 calc R
H27B H 1.0211 1.0638 0.1820 0.053 Uiso 1 1 calc R
H27C H 1.0559 1.0294 0.1733 0.053 Uiso 1 1 calc R
C50 C 0.9756(2) 0.4649(3) 0.1567(2) 0.0323(14) Uani 1 1 d .
C16 C 0.90536(17) 0.7501(3) 0.0441(2) 0.0225(11) Uani 1 1 d .
C6 C 0.79388(18) 0.8613(4) 0.0074(2) 0.0302(13) Uani 1 1 d .
H6A H 0.7960 0.9039 -0.0080 0.036 Uiso 1 1 calc R
H6B H 0.7667 0.8608 0.0059 0.036 Uiso 1 1 calc R
C42 C 1.0780(2) 0.4986(3) 0.0866(3) 0.0362(15) Uani 1 1 d .
H42A H 1.1047 0.4741 0.1046 0.043 Uiso 1 1 calc R
H42B H 1.0750 0.5158 0.0546 0.043 Uiso 1 1 calc R
C36 C 0.8625(2) 1.0240(4) 0.1635(3) 0.0392(15) Uani 1 1 d .
H36 H 0.8917 1.0274 0.1799 0.047 Uiso 1 1 calc R
C22 C 0.9897(2) 1.0687(3) 0.0473(3) 0.0334(14) Uani 1 1 d .
C21 C 0.9999(2) 0.9998(3) 0.0550(2) 0.0299(13) Uani 1 1 d .
H21 H 1.0279 0.9854 0.0729 0.036 Uiso 1 1 calc R
C41 C 1.06952(19) 0.6166(3) 0.0976(2) 0.0294(13) Uani 1 1 d .
H41 H 1.0623 0.6233 0.0635 0.035 Uiso 1 1 calc R
C5 C 0.81752(18) 0.8472(3) 0.0958(2) 0.0272(12) Uani 1 1 d .
H5 H 0.7897 0.8382 0.0871 0.033 Uiso 1 1 calc R
C62 C 1.15393(19) 0.5835(4) 0.3517(2) 0.0310(13) Uani 1 1 d .
C17 C 0.90206(17) 0.8057(3) 0.0104(2) 0.0257(12) Uani 1 1 d .
H17 H 0.9053 0.7976 -0.0180 0.031 Uiso 1 1 calc R
C64 C 1.14614(19) 0.5808(4) 0.3019(2) 0.0321(13) Uani 1 1 d .
C15 C 0.9146(2) 0.6377(4) 0.0043(3) 0.0359(14) Uani 1 1 d .
H15A H 0.9428 0.6194 0.0212 0.054 Uiso 1 1 calc R
H15B H 0.9106 0.6659 -0.0241 0.054 Uiso 1 1 calc R
H15C H 0.8946 0.6006 -0.0082 0.054 Uiso 1 1 calc R
C23 C 0.9486(2) 1.0917(3) 0.0197(3) 0.0388(15) Uani 1 1 d .
H23 H 0.9426 1.1384 0.0146 0.047 Uiso 1 1 calc R
C20 C 0.96694(19) 0.9525(3) 0.0351(2) 0.0259(12) Uani 1 1 d .
H20 H 0.9730 0.9059 0.0404 0.031 Uiso 1 1 calc R
C3 C 0.8156(2) 0.8277(4) 0.2052(3) 0.0363(15) Uani 1 1 d .
H3A H 0.7893 0.8276 0.1734 0.054 Uiso 1 1 calc R
H3B H 0.8148 0.8617 0.2278 0.054 Uiso 1 1 calc R
H3C H 0.8204 0.7832 0.2210 0.054 Uiso 1 1 calc R
C31 C 0.8390(2) 1.0231(3) 0.1103(3) 0.0344(14) Uani 1 1 d .
C34 C 0.7990(2) 1.0148(4) 0.1677(3) 0.0396(16) Uani 1 1 d .
C65 C 1.1735(2) 0.5804(4) 0.2799(3) 0.0360(15) Uani 1 1 d .
H65 H 1.2022 0.5899 0.2997 0.043 Uiso 1 1 calc R
C38 C 1.0561(2) 0.7856(3) 0.0756(2) 0.0359(14) Uani 1 1 d .
H38A H 1.0327 0.8148 0.0686 0.054 Uiso 1 1 calc R
H38B H 1.0484 0.7556 0.0469 0.054 Uiso 1 1 calc R
H38C H 1.0798 0.8132 0.0812 0.054 Uiso 1 1 calc R
C12 C 0.79225(19) 0.8130(4) -0.0714(2) 0.0328(13) Uani 1 1 d .
H12 H 0.7881 0.8575 -0.0844 0.039 Uiso 1 1 calc R
C10 C 0.8012(2) 0.6926(4) -0.0797(3) 0.0376(15) Uani 1 1 d .
C35 C 0.8421(2) 1.0196(4) 0.1931(3) 0.0423(16) Uani 1 1 d .
H35 H 0.8576 1.0200 0.2289 0.051 Uiso 1 1 calc R
C72 C 1.1736(2) 0.6053(4) 0.1240(3) 0.0385(15) Uani 1 1 d .
H72 H 1.1749 0.5601 0.1150 0.046 Uiso 1 1 calc R
C30 C 0.8613(2) 1.0276(4) 0.0789(3) 0.0362(14) Uani 1 1 d .
H30A H 0.8413 1.0176 0.0432 0.043 Uiso 1 1 calc R
H30B H 0.8717 1.0740 0.0808 0.043 Uiso 1 1 calc R
C19 C 0.92502(19) 0.9740(3) 0.0074(2) 0.0284(12) Uani 1 1 d .
C11 C 0.7945(2) 0.7581(4) -0.1002(3) 0.0383(15) Uani 1 1 d .
H11 H 0.7914 0.7655 -0.1326 0.046 Uiso 1 1 calc R
C66 C 1.1839(2) 0.5619(4) 0.2093(3) 0.0411(17) Uani 1 1 d .
H66A H 1.1795 0.5180 0.1920 0.049 Uiso 1 1 calc R
H66B H 1.2131 0.5637 0.2368 0.049 Uiso 1 1 calc R
C48 C 1.0012(2) 0.4739(3) 0.0563(2) 0.0343(14) Uani 1 1 d .
H48 H 0.9960 0.5207 0.0508 0.041 Uiso 1 1 calc R
C52 C 1.0187(2) 0.4720(3) 0.1760(2) 0.0293(13) Uani 1 1 d .
C44 C 1.0493(3) 0.3793(4) 0.0821(3) 0.0382(16) Uani 1 1 d .
H44 H 1.0765 0.3620 0.0949 0.046 Uiso 1 1 calc R
C9 C 0.8047(2) 0.6793(4) -0.0330(3) 0.0390(15) Uani 1 1 d .
H9 H 0.8085 0.6347 -0.0204 0.047 Uiso 1 1 calc R
C47 C 0.9680(2) 0.4301(4) 0.0458(2) 0.0397(16) Uani 1 1 d .
H47 H 0.9410 0.4472 0.0347 0.048 Uiso 1 1 calc R
C32 C 0.7955(2) 1.0185(4) 0.0868(3) 0.0406(16) Uani 1 1 d .
H32 H 0.7796 1.0181 0.0511 0.049 Uiso 1 1 calc R
C7 C 0.79620(17) 0.8011(3) -0.0233(2) 0.0297(13) Uani 1 1 d .
C53 C 1.0534(3) 0.4242(3) 0.1950(2) 0.0401(17) Uani 1 1 d .
H53 H 1.0496 0.3786 0.2011 0.048 Uiso 1 1 calc R
C46 C 0.9760(3) 0.3606(4) 0.0524(3) 0.0472(18) Uani 1 1 d .
C51 C 0.9505(3) 0.4053(4) 0.1554(3) 0.0454(18) Uani 1 1 d .
H51A H 0.9341 0.4170 0.1713 0.068 Uiso 1 1 calc R
H51B H 0.9690 0.3678 0.1737 0.068 Uiso 1 1 calc R
H51C H 0.9319 0.3920 0.1203 0.068 Uiso 1 1 calc R
C24 C 0.9163(2) 1.0429(4) -0.0003(3) 0.0372(15) Uani 1 1 d .
H24 H 0.8884 1.0574 -0.0192 0.045 Uiso 1 1 calc R
C8 C 0.80229(18) 0.7347(4) -0.0045(2) 0.0329(13) Uani 1 1 d .
H8 H 0.8048 0.7266 0.0275 0.039 Uiso 1 1 calc R
C18 C 0.88935(19) 0.9211(3) -0.0155(2) 0.0299(13) Uani 1 1 d .
H18A H 0.8627 0.9443 -0.0262 0.036 Uiso 1 1 calc R
H18B H 0.8881 0.9010 -0.0458 0.036 Uiso 1 1 calc R
C45 C 1.0162(3) 0.3344(4) 0.0706(3) 0.0465(19) Uani 1 1 d .
H45 H 1.0210 0.2874 0.0750 0.056 Uiso 1 1 calc R
C63 C 1.1934(2) 0.5980(5) 0.4005(3) 0.049(2) Uani 1 1 d .
H63A H 1.1958 0.5666 0.4265 0.074 Uiso 1 1 calc R
H63B H 1.1927 0.6442 0.4111 0.074 Uiso 1 1 calc R
H63C H 1.2171 0.5924 0.3954 0.074 Uiso 1 1 calc R
C69 C 1.1694(3) 0.7400(4) 0.1512(4) 0.0500(19) Uani 1 1 d .
H69 H 1.1674 0.7851 0.1600 0.060 Uiso 1 1 calc R
C70 C 1.1676(2) 0.7251(4) 0.1053(3) 0.0466(18) Uani 1 1 d .
C33 C 0.7753(2) 1.0147(5) 0.1152(3) 0.0467(18) Uani 1 1 d .
H33 H 0.7460 1.0122 0.0990 0.056 Uiso 1 1 calc R
C68 C 1.1740(2) 0.6868(4) 0.1840(3) 0.0459(17) Uani 1 1 d .
H68 H 1.1757 0.6966 0.2153 0.055 Uiso 1 1 calc R
C54 C 1.1239(3) 0.3956(4) 0.2197(3) 0.0479(19) Uani 1 1 d .
H54A H 1.1331 0.3953 0.1944 0.057 Uiso 1 1 calc R
H54B H 1.1130 0.3502 0.2199 0.057 Uiso 1 1 calc R
C67 C 1.1763(2) 0.6193(4) 0.1712(3) 0.0367(15) Uani 1 1 d .
C71 C 1.1690(2) 0.6575(4) 0.0904(3) 0.0452(17) Uani 1 1 d .
H71 H 1.1668 0.6480 0.0588 0.054 Uiso 1 1 calc R
C58 C 1.2306(3) 0.4315(5) 0.3700(4) 0.072(3) Uani 1 1 d .
C59 C 1.2380(3) 0.4244(5) 0.3296(5) 0.073(3) Uani 1 1 d .
H59 H 1.2652 0.4279 0.3346 0.087 Uiso 1 1 calc R
C57 C 1.1908(3) 0.4296(5) 0.3636(4) 0.067(3) Uani 1 1 d .
H57 H 1.1865 0.4364 0.3914 0.080 Uiso 1 1 calc R
C55 C 1.1626(3) 0.4093(4) 0.2730(3) 0.0510(19) Uani 1 1 d .
C56 C 1.1566(3) 0.4171(5) 0.3143(3) 0.061(2) Uani 1 1 d .
H56 H 1.1294 0.4141 0.3095 0.073 Uiso 1 1 calc R
C60 C 1.2035(3) 0.4118(5) 0.2805(4) 0.067(3) Uani 1 1 d .
H60 H 1.2080 0.4051 0.2529 0.080 Uiso 1 1 calc R
N1 N 0.89057(14) 0.8624(2) 0.15847(18) 0.0218(9) Uani 1 1 d .
N2 N 0.89079(14) 0.8570(2) 0.23367(18) 0.0230(9) Uani 1 1 d .
N3 N 0.82718(15) 0.8592(3) 0.06086(19) 0.0255(10) Uani 1 1 d .
N4 N 0.90013(14) 0.7666(3) 0.08538(18) 0.0219(9) Uani 1 1 d .
N5 N 0.90402(15) 0.6518(3) 0.08050(18) 0.0251(10) Uani 1 1 d .
N6 N 0.89460(14) 0.8662(3) 0.02053(19) 0.0243(10) Uani 1 1 d .
N7 N 0.95807(14) 0.8863(2) 0.13143(17) 0.0197(9) Uani 1 1 d .
N8 N 1.02856(14) 0.8978(2) 0.17059(18) 0.0218(9) Uani 1 1 d .
C29 C 0.93444(19) 1.0025(3) 0.1248(2) 0.0264(12) Uani 1 1 d .
H29 H 0.9394 1.0492 0.1316 0.032 Uiso 1 1 calc R
N10 N 1.07746(15) 0.7723(3) 0.16877(18) 0.0240(10) Uani 1 1 d .
N11 N 1.08184(15) 0.6579(3) 0.17880(18) 0.0238(10) Uani 1 1 d .
N12 N 1.07865(17) 0.5562(3) 0.1180(2) 0.0295(11) Uani 1 1 d .
N13 N 1.02709(16) 0.5384(2) 0.16861(18) 0.0250(10) Uani 1 1 d .
N14 N 0.95742(17) 0.5279(2) 0.13674(19) 0.0265(10) Uani 1 1 d .
N15 N 1.0893(2) 0.4454(3) 0.2034(2) 0.0358(13) Uani 1 1 d .
N16 N 1.10426(15) 0.5666(3) 0.26927(18) 0.0255(10) Uani 1 1 d .
N17 N 1.11611(15) 0.5694(3) 0.34973(18) 0.0253(10) Uani 1 1 d .
N18 N 1.15634(17) 0.5661(3) 0.2315(2) 0.0345(12) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N7 Ni1 N4 93.66(18) . .
N7 Ni1 N1 93.62(18) . .
N4 Ni1 N1 94.90(19) . .
N7 Ni1 N9 79.19(18) . .
N4 Ni1 N9 170.99(18) . .
N1 Ni1 N9 91.04(19) . .
N7 Ni1 N3 171.76(19) . .
N4 Ni1 N3 90.53(19) . .
N1 Ni1 N3 78.94(18) . .
N9 Ni1 N3 97.26(19) . .
N7 Ni1 N6 90.48(18) . .
N4 Ni1 N6 79.03(18) . .
N1 Ni1 N6 172.90(19) . .
N9 Ni1 N6 95.43(19) . .
N3 Ni1 N6 97.29(18) . .
N10 Ni2 N2 100.1(2) . 2_755
N10 Ni2 N8 100.2(2) . .
N2 Ni2 N8 99.15(19) 2_755 .
N10 Ni2 Br4 115.89(14) . .
N2 Ni2 Br4 120.69(14) 2_755 .
N8 Ni2 Br4 117.23(14) . .
N13 Ni3 N11 93.79(19) . .
N13 Ni3 N16 93.69(19) . .
N11 Ni3 N16 94.26(19) . .
N13 Ni3 N12 91.0(2) . .
N11 Ni3 N12 79.19(19) . .
N16 Ni3 N12 172.2(2) . .
N13 Ni3 N18 171.7(2) . .
N11 Ni3 N18 90.8(2) . .
N16 Ni3 N18 79.1(2) . .
N12 Ni3 N18 96.7(2) . .
N13 Ni3 N15 79.3(2) . .
N11 Ni3 N15 172.5(2) . .
N16 Ni3 N15 89.2(2) . .
N12 Ni3 N15 97.8(2) . .
N18 Ni3 N15 96.4(2) . .
N17 Ni4 N5 98.8(2) . 2_755
N17 Ni4 N14 99.3(2) . 2_755
N5 Ni4 N14 99.9(2) 2_755 2_755
N17 Ni4 Br8 117.54(14) . .
N5 Ni4 Br8 117.14(15) 2_755 .
N14 Ni4 Br8 120.28(15) 2_755 .
C44 C43 C48 117.3(7) . .
C44 C43 C42 121.6(7) . .
C48 C43 C42 121.2(6) . .
N11 C39 N10 112.7(5) . .
N11 C39 H39 123.7 . .
N10 C39 H39 123.7 . .
N16 C61 N17 112.9(5) . .
N16 C61 H61 123.5 . .
N17 C61 H61 123.5 . .
N7 C25 N8 113.6(5) . .
N7 C25 H25 123.2 . .
N8 C25 H25 123.2 . .
N8 C26 C28 108.0(5) . .
N8 C26 C27 122.1(5) . .
C28 C26 C27 129.9(6) . .
C29 N9 C30 118.5(6) . .
C29 N9 Ni1 113.1(4) . .
C30 N9 Ni1 128.2(4) . .
N13 C49 N14 113.8(5) . .
N13 C49 H49 123.1 . .
N14 C49 H49 123.1 . .
N11 C40 C37 108.7(5) . .
N11 C40 C41 116.8(5) . .
C37 C40 C41 134.0(5) . .
N4 C13 N5 113.8(5) . .
N4 C13 H13 123.1 . .
N5 C13 H13 123.1 . .
C26 C28 N7 109.0(5) . .
C26 C28 C29 133.7(6) . .
N7 C28 C29 116.8(5) . .
N1 C1 N2 113.7(5) . .
N1 C1 H1 123.1 . .
N2 C1 H1 123.1 . .
N1 C4 C2 109.5(5) . .
N1 C4 C5 117.2(5) . .
C2 C4 C5 133.0(5) . .
N2 C2 C4 107.2(5) . .
N2 C2 C3 122.3(5) . .
C4 C2 C3 130.5(5) . .
N5 C14 C16 107.6(5) . .
N5 C14 C15 122.9(6) . .
C16 C14 C15 129.6(5) . .
N10 C37 C40 107.3(5) . .
N10 C37 C38 123.0(5) . .
C40 C37 C38 129.7(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N14 C50 C52 107.1(5) . .
N14 C50 C51 122.1(7) . .
C52 C50 C51 130.8(6) . .
C14 C16 N4 109.5(5) . .
C14 C16 C17 133.2(5) . .
N4 C16 C17 116.8(5) . .
N3 C6 C7 112.3(5) . .
N3 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
N3 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N12 C42 C43 111.8(5) . .
N12 C42 H42A 109.3 . .
C43 C42 H42A 109.3 . .
N12 C42 H42B 109.3 . .
C43 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
C31 C36 C35 120.3(6) . .
C31 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C23 C22 C21 122.6(6) . .
C23 C22 Br3 119.2(5) . .
C21 C22 Br3 118.2(5) . .
C22 C21 C20 117.9(6) . .
C22 C21 H21 121.1 . .
C20 C21 H21 121.1 . .
N12 C41 C40 118.1(5) . .
N12 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
N3 C5 C4 118.7(5) . .
N3 C5 H5 120.7 . .
C4 C5 H5 120.7 . .
C64 C62 N17 106.5(5) . .
C64 C62 C63 130.8(6) . .
N17 C62 C63 122.7(6) . .
N6 C17 C16 118.6(5) . .
N6 C17 H17 120.7 . .
C16 C17 H17 120.7 . .
N16 C64 C62 109.7(5) . .
N16 C64 C65 116.8(6) . .
C62 C64 C65 132.8(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C23 C24 118.1(6) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C21 C20 C19 121.1(6) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C32 C31 C36 118.8(6) . .
C32 C31 C30 121.4(6) . .
C36 C31 C30 119.8(6) . .
C33 C34 C35 122.4(6) . .
C33 C34 Br2 120.6(5) . .
C35 C34 Br2 116.9(6) . .
N18 C65 C64 117.1(6) . .
N18 C65 H65 121.4 . .
C64 C65 H65 121.4 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C7 C12 C11 120.1(7) . .
C7 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C9 C10 C11 122.3(7) . .
C9 C10 Br1 119.4(6) . .
C11 C10 Br1 118.3(5) . .
C34 C35 C36 118.1(7) . .
C34 C35 H35 120.9 . .
C36 C35 H35 120.9 . .
C71 C72 C67 121.1(7) . .
C71 C72 H72 119.4 . .
C67 C72 H72 119.4 . .
N9 C30 C31 111.1(5) . .
N9 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
N9 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C24 C19 C20 119.2(6) . .
C24 C19 C18 120.6(6) . .
C20 C19 C18 120.2(6) . .
C10 C11 C12 118.8(6) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
N18 C66 C67 113.0(5) . .
N18 C66 H66A 109.0 . .
C67 C66 H66A 109.0 . .
N18 C66 H66B 109.0 . .
C67 C66 H66B 109.0 . .
H66A C66 H66B 107.8 . .
C47 C48 C43 122.3(6) . .
C47 C48 H48 118.8 . .
C43 C48 H48 118.8 . .
N13 C52 C50 109.0(5) . .
N13 C52 C53 116.6(6) . .
C50 C52 C53 133.8(6) . .
C45 C44 C43 121.3(7) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C10 C9 C8 118.4(7) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C46 C47 C48 118.3(7) . .
C46 C47 H47 120.9 . .
C48 C47 H47 120.9 . .
C33 C32 C31 121.4(7) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C8 C7 C12 119.3(6) . .
C8 C7 C6 121.3(6) . .
C12 C7 C6 119.4(6) . .
N15 C53 C52 118.9(6) . .
N15 C53 H53 120.5 . .
C52 C53 H53 120.5 . .
C47 C46 C45 121.7(8) . .
C47 C46 Br5 118.7(7) . .
C45 C46 Br5 119.6(6) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C19 C24 C23 121.2(6) . .
C19 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C7 C8 C9 121.0(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
N6 C18 C19 113.1(5) . .
N6 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
N6 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C46 C45 C44 119.2(7) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C68 C69 C70 118.8(7) . .
C68 C69 H69 120.6 . .
C70 C69 H69 120.6 . .
C69 C70 C71 121.7(7) . .
C69 C70 Br7 118.6(6) . .
C71 C70 Br7 119.7(6) . .
C34 C33 C32 118.9(6) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C69 C68 C67 121.4(7) . .
C69 C68 H68 119.3 . .
C67 C68 H68 119.3 . .
N15 C54 C55 115.0(6) . .
N15 C54 H54A 108.5 . .
C55 C54 H54A 108.5 . .
N15 C54 H54B 108.5 . .
C55 C54 H54B 108.5 . .
H54A C54 H54B 107.5 . .
C68 C67 C72 118.8(7) . .
C68 C67 C66 120.3(7) . .
C72 C67 C66 120.8(6) . .
C72 C71 C70 118.1(7) . .
C72 C71 H71 120.9 . .
C70 C71 H71 120.9 . .
C57 C58 C59 122.3(9) . .
C57 C58 Br6 117.9(8) . .
C59 C58 Br6 119.7(8) . .
C58 C59 C60 118.5(10) . .
C58 C59 H59 120.7 . .
C60 C59 H59 120.7 . .
C58 C57 C56 118.6(10) . .
C58 C57 H57 120.7 . .
C56 C57 H57 120.7 . .
C56 C55 C60 119.4(9) . .
C56 C55 C54 118.7(8) . .
C60 C55 C54 121.9(8) . .
C55 C56 C57 120.9(10) . .
C55 C56 H56 119.6 . .
C57 C56 H56 119.6 . .
C55 C60 C59 120.3(10) . .
C55 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C1 N1 C4 104.9(4) . .
C1 N1 Ni1 142.5(4) . .
C4 N1 Ni1 112.7(4) . .
C1 N2 C2 104.8(5) . .
C1 N2 Ni2 125.2(4) . 2_755
C2 N2 Ni2 129.7(4) . 2_755
C5 N3 C6 119.1(5) . .
C5 N3 Ni1 112.0(4) . .
C6 N3 Ni1 128.8(4) . .
C13 N4 C16 104.3(5) . .
C13 N4 Ni1 142.7(4) . .
C16 N4 Ni1 112.9(4) . .
C13 N5 C14 104.8(5) . .
C13 N5 Ni4 124.5(4) . 2_755
C14 N5 Ni4 130.1(4) . 2_755
C17 N6 C18 117.7(5) . .
C17 N6 Ni1 112.1(4) . .
C18 N6 Ni1 130.2(4) . .
C25 N7 C28 104.6(4) . .
C25 N7 Ni1 142.6(4) . .
C28 N7 Ni1 112.7(4) . .
C25 N8 C26 104.8(4) . .
C25 N8 Ni2 123.8(4) . .
C26 N8 Ni2 130.8(4) . .
N9 C29 C28 117.9(6) . .
N9 C29 H29 121.0 . .
C28 C29 H29 121.0 . .
C37 N10 C39 105.5(5) . .
C37 N10 Ni2 130.4(4) . .
C39 N10 Ni2 123.6(4) . .
C39 N11 C40 105.8(5) . .
C39 N11 Ni3 141.3(4) . .
C40 N11 Ni3 112.8(4) . .
C41 N12 C42 118.6(5) . .
C41 N12 Ni3 112.8(4) . .
C42 N12 Ni3 128.6(4) . .
C49 N13 C52 105.4(5) . .
C49 N13 Ni3 141.7(4) . .
C52 N13 Ni3 112.8(4) . .
C49 N14 C50 104.7(5) . .
C49 N14 Ni4 124.0(4) . 2_755
C50 N14 Ni4 130.7(4) . 2_755
C53 N15 C54 118.7(6) . .
C53 N15 Ni3 111.5(4) . .
C54 N15 Ni3 129.7(6) . .
C61 N16 C64 105.2(5) . .
C61 N16 Ni3 141.4(4) . .
C64 N16 Ni3 113.2(4) . .
C61 N17 C62 105.7(5) . .
C61 N17 Ni4 123.2(4) . .
C62 N17 Ni4 130.8(4) . .
C65 N18 C66 117.8(6) . .
C65 N18 Ni3 113.4(4) . .
C66 N18 Ni3 128.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N7 2.041(5) .
Ni1 N4 2.050(5) .
Ni1 N1 2.059(5) .
Ni1 N9 2.123(5) .
Ni1 N3 2.155(5) .
Ni1 N6 2.161(5) .
Ni2 N10 1.982(5) .
Ni2 N2 1.983(5) 2_755
Ni2 N8 1.984(5) .
Ni2 Br4 2.3422(14) .
Ni3 N13 2.040(5) .
Ni3 N11 2.043(5) .
Ni3 N16 2.045(5) .
Ni3 N12 2.119(5) .
Ni3 N18 2.124(5) .
Ni3 N15 2.153(6) .
Ni4 N17 1.977(5) .
Ni4 N5 1.979(5) 2_755
Ni4 N14 1.982(5) 2_755
Ni4 Br8 2.3917(15) .
Br1 C10 1.911(7) .
Br2 C34 1.908(7) .
Br3 C22 1.906(7) .
Br5 C46 1.903(9) .
Br6 C58 1.913(9) .
Br7 C70 1.897(8) .
C43 C44 1.396(9) .
C43 C48 1.404(10) .
C43 C42 1.494(11) .
C39 N11 1.323(8) .
C39 N10 1.371(7) .
C39 H39 0.9300 .
C61 N16 1.319(7) .
C61 N17 1.356(8) .
C61 H61 0.9300 .
C25 N7 1.322(7) .
C25 N8 1.361(7) .
C25 H25 0.9300 .
C26 N8 1.365(8) .
C26 C28 1.375(8) .
C26 C27 1.501(8) .
N9 C29 1.284(8) .
N9 C30 1.469(7) .
C49 N13 1.309(8) .
C49 N14 1.362(8) .
C49 H49 0.9300 .
C40 N11 1.372(7) .
C40 C37 1.394(9) .
C40 C41 1.426(9) .
C13 N4 1.321(8) .
C13 N5 1.364(8) .
C13 H13 0.9300 .
C28 N7 1.381(7) .
C28 C29 1.428(8) .
C1 N1 1.323(7) .
C1 N2 1.367(7) .
C1 H1 0.9300 .
C4 N1 1.370(7) .
C4 C2 1.390(8) .
C4 C5 1.437(8) .
C2 N2 1.376(7) .
C2 C3 1.478(8) .
C14 N5 1.371(7) .
C14 C16 1.374(9) .
C14 C15 1.493(8) .
C37 N10 1.368(8) .
C37 C38 1.489(8) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C50 N14 1.380(8) .
C50 C52 1.385(10) .
C50 C51 1.468(9) .
C16 N4 1.380(7) .
C16 C17 1.443(8) .
C6 N3 1.451(8) .
C6 C7 1.520(9) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C42 N12 1.458(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C36 C31 1.386(10) .
C36 C35 1.415(10) .
C36 H36 0.9300 .
C22 C23 1.379(10) .
C22 C21 1.380(9) .
C21 C20 1.391(9) .
C21 H21 0.9300 .
C41 N12 1.290(8) .
C41 H41 0.9300 .
C5 N3 1.282(8) .
C5 H5 0.9300 .
C62 C64 1.375(9) .
C62 N17 1.379(8) .
C62 C63 1.480(9) .
C17 N6 1.279(8) .
C17 H17 0.9300 .
C64 N16 1.372(8) .
C64 C65 1.445(8) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C23 C24 1.397(11) .
C23 H23 0.9300 .
C20 C19 1.393(9) .
C20 H20 0.9300 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C31 C32 1.381(10) .
C31 C30 1.521(9) .
C34 C33 1.366(11) .
C34 C35 1.367(11) .
C65 N18 1.293(9) .
C65 H65 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C12 C7 1.396(9) .
C12 C11 1.401(10) .
C12 H12 0.9300 .
C10 C9 1.367(11) .
C10 C11 1.383(11) .
C35 H35 0.9300 .
C72 C71 1.379(10) .
C72 C67 1.396(10) .
C72 H72 0.9300 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C19 C24 1.372(9) .
C19 C18 1.528(9) .
C11 H11 0.9300 .
C66 N18 1.458(7) .
C66 C67 1.522(10) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C48 C47 1.385(11) .
C48 H48 0.9300 .
C52 N13 1.373(8) .
C52 C53 1.442(9) .
C44 C45 1.388(12) .
C44 H44 0.9300 .
C9 C8 1.405(10) .
C9 H9 0.9300 .
C47 C46 1.376(11) .
C47 H47 0.9300 .
C32 C33 1.379(11) .
C32 H32 0.9300 .
C7 C8 1.384(10) .
C53 N15 1.276(10) .
C53 H53 0.9300 .
C46 C45 1.385(12) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C24 H24 0.9300 .
C8 H8 0.9300 .
C18 N6 1.463(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C45 H45 0.9300 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C69 C68 1.377(12) .
C69 C70 1.377(13) .
C69 H69 0.9300 .
C70 C71 1.398(12) .
C33 H33 0.9300 .
C68 C67 1.383(11) .
C68 H68 0.9300 .
C54 N15 1.468(8) .
C54 C55 1.541(11) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C71 H71 0.9300 .
C58 C57 1.369(16) .
C58 C59 1.372(17) .
C59 C60 1.400(14) .
C59 H59 0.9300 .
C57 C56 1.404(13) .
C57 H57 0.9300 .
C55 C56 1.368(13) .
C55 C60 1.397(14) .
C56 H56 0.9300 .
C60 H60 0.9300 .
N2 Ni2 1.983(5) 2_755
N5 Ni4 1.979(5) 2_755
C29 H29 0.9300 .
N14 Ni4 1.982(5) 2_755
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.210 0.750 -0.040 1969 462 ' '
2 0.710 0.250 -0.040 1969 462 ' '
3 0.500 0.213 0.250 69 19 ' '
4 1.000 0.713 0.250 69 19 ' '
5 0.500 0.787 0.750 69 19 ' '
6 1.000 0.287 0.750 69 19 ' '
