#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:30:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178716 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/27/4082782.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_4082782
loop_
_publ_author_name
'Liu, Jing-Jing'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine
 Metalloligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1283
_journal_paper_doi               10.1021/om500093p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C176 H176 F24 N16 O42 Rh4 S8 Zn2'
_chemical_formula_weight         4442.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.507(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1642(18)
_cell_length_b                   29.018(3)
_cell_length_c                   20.852(2)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.33
_cell_volume                     9548.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56233
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        5.34
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_platon_squeeze_details          ' '
_refine_diff_density_max         3.001
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         16744
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1030P)²+143.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2823
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                14080
_reflns_number_total             16744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500093p_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9548.8(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Rh1 Rh 0.42277(5) 0.15592(2) 0.14552(4) 0.0394(2) Uani 1 1 d .
Rh2 Rh 0.21227(5) 0.13269(2) 0.48112(4) 0.0377(2) Uani 1 1 d .
Zn1 Zn 0.60863(7) 0.51162(3) 0.33192(5) 0.0331(3) Uani 1 1 d .
N1 N 0.7251(5) 0.4723(2) 0.3574(4) 0.0365(17) Uani 1 1 d .
N2 N 0.5726(5) 0.4469(2) 0.2937(4) 0.0311(16) Uani 1 1 d .
N3 N 0.4695(5) 0.5171(2) 0.2912(4) 0.0332(16) Uani 1 1 d .
N4 N 0.4552(5) 0.2238(3) 0.1839(4) 0.0377(18) Uani 1 1 d .
N5 N 0.6018(5) 0.5081(2) 0.4349(4) 0.0348(17) Uani 1 1 d .
N6 N 0.6388(5) 0.5773(2) 0.3672(4) 0.0315(16) Uani 1 1 d .
N7 N 0.6392(5) 0.5476(2) 0.2489(4) 0.0356(17) Uani 1 1 d .
N8 N 0.7505(4) 0.7992(2) 0.4855(3) 0.0303(15) Uani 1 1 d .
O1 O 0.4621(4) 0.1348(2) 0.2410(3) 0.0401(15) Uani 1 1 d .
O2 O 0.3084(4) 0.1680(2) 0.1703(3) 0.0382(14) Uani 1 1 d .
O3 O 0.1797(4) 0.1613(2) 0.3887(3) 0.0360(14) Uani 1 1 d .
O4 O 0.3326(4) 0.1275(2) 0.4611(3) 0.0382(14) Uani 1 1 d .
O5 O 0.4325(10) 0.8758(5) 0.0483(7) 0.127(5) Uani 1 1 d .
O6 O 0.3139(8) 0.9171(7) -0.0048(8) 0.157(7) Uani 1 1 d .
O7 O 0.4396(12) 0.9514(7) 0.0426(12) 0.194(8) Uani 1 1 d U
O8 O 0.0409(10) 0.1407(4) 1.0115(5) 0.117(5) Uani 1 1 d D
O9 O -0.0457(14) 0.1528(9) 0.9055(9) 0.244(14) Uani 1 1 d D
O10 O 0.1019(12) 0.1558(9) 0.9168(8) 0.203(10) Uani 1 1 d D
O11 O 0.2351(12) 0.6973(5) 0.7516(9) 0.167(7) Uani 1 1 d DU
O12 O 0.2799(14) 0.7782(8) 0.7589(11) 0.200(9) Uiso 1 1 d D
O13 O 0.1467(9) 0.7609(5) 0.7464(7) 0.141(6) Uani 1 1 d D
O14 O 0.1154(13) 0.8981(8) 0.3977(11) 0.216(9) Uani 1 1 d DU
O15 O 0.192(2) 0.9206(8) 0.5028(11) 0.268(15) Uani 1 1 d D
O16 O 0.255(2) 0.9156(13) 0.4045(18) 0.325(18) Uani 1 1 d DU
S1 S 0.3865(2) 0.91570(15) 0.0438(3) 0.0940(14) Uani 1 1 d .
S2 S 0.0385(3) 0.16170(15) 0.9513(2) 0.0935(13) Uani 1 1 d D
S3 S 0.2142(6) 0.7425(4) 0.7353(4) 0.174(3) Uani 1 1 d DU
S4 S 0.1945(5) 0.8989(3) 0.4404(5) 0.156(3) Uani 1 1 d DU
C1 C 0.4228(6) 0.1345(3) 0.2880(5) 0.0325(19) Uani 1 1 d .
C2 C 0.3381(5) 0.1480(3) 0.2850(4) 0.0310(18) Uani 1 1 d .
C3 C 0.2858(6) 0.1624(3) 0.2243(4) 0.0327(19) Uani 1 1 d .
C4 C 0.1957(6) 0.1721(3) 0.2213(5) 0.0337(19) Uani 1 1 d .
C5 C 0.1410(6) 0.1815(4) 0.1604(5) 0.043(2) Uani 1 1 d .
H5 H 0.1625 0.1819 0.1215 0.052 Uiso 1 1 calc R
C6 C 0.0570(7) 0.1900(4) 0.1572(6) 0.056(3) Uani 1 1 d .
H6 H 0.0203 0.1950 0.1156 0.067 Uiso 1 1 calc R
C7 C 0.0242(7) 0.1916(4) 0.2136(6) 0.056(3) Uani 1 1 d .
H7 H -0.0339 0.1984 0.2110 0.068 Uiso 1 1 calc R
C8 C 0.0771(6) 0.1830(3) 0.2721(5) 0.039(2) Uani 1 1 d .
H8 H 0.0554 0.1843 0.3109 0.047 Uiso 1 1 calc R
C9 C 0.1643(6) 0.1720(3) 0.2777(5) 0.035(2) Uani 1 1 d .
C10 C 0.2168(5) 0.1592(3) 0.3406(4) 0.0277(17) Uani 1 1 d .
C11 C 0.3026(5) 0.1459(3) 0.3451(4) 0.0290(18) Uani 1 1 d .
C12 C 0.3535(6) 0.1313(3) 0.4050(5) 0.036(2) Uani 1 1 d .
C13 C 0.4409(7) 0.1160(4) 0.4076(5) 0.046(2) Uani 1 1 d .
C14 C 0.4928(8) 0.1008(5) 0.4660(7) 0.071(4) Uani 1 1 d .
H14 H 0.4708 0.0998 0.5047 0.085 Uiso 1 1 calc R
C15 C 0.5739(10) 0.0873(8) 0.4691(8) 0.111(7) Uani 1 1 d .
H15 H 0.6081 0.0783 0.5102 0.133 Uiso 1 1 calc R
C16 C 0.6074(9) 0.0863(6) 0.4145(8) 0.090(5) Uani 1 1 d .
H16 H 0.6634 0.0754 0.4170 0.108 Uiso 1 1 calc R
C17 C 0.5570(7) 0.1020(4) 0.3534(6) 0.058(3) Uani 1 1 d .
H17 H 0.5791 0.1022 0.3148 0.069 Uiso 1 1 calc R
C18 C 0.4741(6) 0.1172(4) 0.3517(5) 0.044(2) Uani 1 1 d .
C19 C 0.7963(7) 0.4869(4) 0.3936(6) 0.049(3) Uani 1 1 d .
H19 H 0.7993 0.5179 0.4087 0.059 Uiso 1 1 calc R
C20 C 0.8668(8) 0.4600(4) 0.4108(7) 0.068(4) Uani 1 1 d .
H20 H 0.9174 0.4718 0.4377 0.082 Uiso 1 1 calc R
C21 C 0.8627(7) 0.4147(4) 0.3879(7) 0.066(4) Uani 1 1 d .
H21 H 0.9105 0.3950 0.3990 0.079 Uiso 1 1 calc R
C22 C 0.7862(8) 0.3988(4) 0.3479(7) 0.063(3) Uani 1 1 d .
H22 H 0.7816 0.3684 0.3306 0.075 Uiso 1 1 calc R
C23 C 0.7191(6) 0.4284(3) 0.3349(5) 0.036(2) Uani 1 1 d .
C24 C 0.6325(5) 0.4139(3) 0.2990(4) 0.0309(18) Uani 1 1 d .
C25 C 0.6115(7) 0.3702(3) 0.2751(5) 0.040(2) Uani 1 1 d .
H25 H 0.6542 0.3473 0.2779 0.048 Uiso 1 1 calc R
C26 C 0.5285(7) 0.3597(3) 0.2474(5) 0.041(2) Uani 1 1 d .
C27 C 0.4680(6) 0.3946(3) 0.2432(5) 0.038(2) Uani 1 1 d .
H27 H 0.4099 0.3884 0.2250 0.046 Uiso 1 1 calc R
C28 C 0.4934(6) 0.4384(3) 0.2659(4) 0.0330(19) Uani 1 1 d .
C29 C 0.4346(6) 0.4775(3) 0.2642(4) 0.0332(19) Uani 1 1 d .
C30 C 0.3484(6) 0.4742(4) 0.2393(5) 0.046(2) Uani 1 1 d .
H30 H 0.3246 0.4462 0.2202 0.055 Uiso 1 1 calc R
C31 C 0.2970(7) 0.5118(4) 0.2423(6) 0.058(3) Uani 1 1 d .
H31 H 0.2374 0.5099 0.2263 0.070 Uiso 1 1 calc R
C32 C 0.3347(7) 0.5521(4) 0.2694(6) 0.051(3) Uani 1 1 d .
H32 H 0.3013 0.5788 0.2713 0.061 Uiso 1 1 calc R
C33 C 0.4198(7) 0.5534(3) 0.2931(5) 0.047(3) Uani 1 1 d .
H33 H 0.4448 0.5813 0.3118 0.056 Uiso 1 1 calc R
C34 C 0.4091(9) 0.2593(4) 0.1584(6) 0.060(3) Uani 1 1 d .
H34 H 0.3588 0.2541 0.1259 0.072 Uiso 1 1 calc R
C35 C 0.4318(8) 0.3040(4) 0.1776(6) 0.054(3) Uani 1 1 d .
H35 H 0.3978 0.3291 0.1578 0.065 Uiso 1 1 calc R
C36 C 0.5013(7) 0.3120(3) 0.2237(5) 0.040(2) Uani 1 1 d .
C37 C 0.5502(8) 0.2748(3) 0.2507(5) 0.051(3) Uani 1 1 d .
H37 H 0.6002 0.2793 0.2837 0.061 Uiso 1 1 calc R
C38 C 0.5247(7) 0.2312(4) 0.2287(6) 0.050(3) Uani 1 1 d .
H38 H 0.5585 0.2056 0.2466 0.060 Uiso 1 1 calc R
C39 C 0.5912(6) 0.4695(3) 0.4679(5) 0.041(2) Uani 1 1 d .
H39 H 0.5790 0.4415 0.4441 0.049 Uiso 1 1 calc R
C40 C 0.5972(7) 0.4689(3) 0.5349(5) 0.045(2) Uani 1 1 d .
H40 H 0.5902 0.4411 0.5570 0.054 Uiso 1 1 calc R
C41 C 0.6136(8) 0.5095(4) 0.5685(6) 0.054(3) Uani 1 1 d .
H41 H 0.6181 0.5102 0.6147 0.064 Uiso 1 1 calc R
C42 C 0.6236(7) 0.5496(3) 0.5348(5) 0.043(2) Uani 1 1 d .
H42 H 0.6345 0.5780 0.5576 0.052 Uiso 1 1 calc R
C43 C 0.6175(6) 0.5477(3) 0.4675(4) 0.0318(19) Uani 1 1 d .
C44 C 0.6366(6) 0.5879(3) 0.4283(5) 0.037(2) Uani 1 1 d .
C45 C 0.6552(6) 0.6317(3) 0.4534(5) 0.038(2) Uani 1 1 d .
H45 H 0.6525 0.6386 0.4974 0.046 Uiso 1 1 calc R
C46 C 0.6777(6) 0.6652(3) 0.4136(4) 0.035(2) Uani 1 1 d .
C47 C 0.6799(5) 0.6538(3) 0.3492(4) 0.0317(18) Uani 1 1 d .
H47 H 0.6956 0.6763 0.3209 0.038 Uiso 1 1 calc R
C48 C 0.6589(6) 0.6092(3) 0.3266(4) 0.0310(18) Uani 1 1 d .
C49 C 0.6628(5) 0.5924(3) 0.2609(4) 0.0302(18) Uani 1 1 d .
C50 C 0.6851(7) 0.6193(4) 0.2130(5) 0.049(3) Uani 1 1 d .
H50 H 0.6987 0.6509 0.2213 0.059 Uiso 1 1 calc R
C51 C 0.6875(8) 0.6001(4) 0.1530(5) 0.057(3) Uani 1 1 d .
H51 H 0.7051 0.6179 0.1201 0.068 Uiso 1 1 calc R
C52 C 0.6636(7) 0.5537(4) 0.1411(5) 0.051(3) Uani 1 1 d .
H52 H 0.6637 0.5395 0.1001 0.061 Uiso 1 1 calc R
C53 C 0.6404(7) 0.5302(3) 0.1906(5) 0.045(2) Uani 1 1 d .
H53 H 0.6238 0.4989 0.1828 0.054 Uiso 1 1 calc R
C54 C 0.6927(7) 0.7937(3) 0.4313(5) 0.044(2) Uani 1 1 d .
H54 H 0.6673 0.8203 0.4086 0.052 Uiso 1 1 calc R
C55 C 0.6677(6) 0.7513(3) 0.4064(5) 0.041(2) Uani 1 1 d .
H55 H 0.6271 0.7487 0.3661 0.050 Uiso 1 1 calc R
C56 C 0.7013(5) 0.7120(3) 0.4394(4) 0.0289(18) Uani 1 1 d .
C57 C 0.7617(6) 0.7180(3) 0.4965(5) 0.042(2) Uani 1 1 d .
H57 H 0.7872 0.6920 0.5205 0.050 Uiso 1 1 calc R
C58 C 0.7854(6) 0.7624(3) 0.5191(5) 0.043(2) Uani 1 1 d .
H58 H 0.8268 0.7664 0.5586 0.051 Uiso 1 1 calc R
C59 C 0.3881(10) 0.1555(5) 0.0409(6) 0.067(4) Uani 1 1 d .
C60 C 0.4739(10) 0.1647(4) 0.0608(6) 0.067(4) Uani 1 1 d .
C61 C 0.5165(7) 0.1291(5) 0.0997(6) 0.065(4) Uani 1 1 d .
C62 C 0.4513(10) 0.0929(4) 0.1014(6) 0.067(4) Uani 1 1 d D
C63 C 0.3770(9) 0.1115(5) 0.0652(7) 0.075(4) Uani 1 1 d D
C64 C 0.2909(13) 0.0891(8) 0.0523(11) 0.145(10) Uani 1 1 d .
H64A H 0.2731 0.0817 0.0055 0.217 Uiso 1 1 calc R
H64B H 0.2499 0.1104 0.0647 0.217 Uiso 1 1 calc R
H64C H 0.2935 0.0608 0.0782 0.217 Uiso 1 1 calc R
C65 C 0.3227(16) 0.1872(9) 0.0012(10) 0.146(8) Uani 1 1 d U
H65A H 0.3504 0.2154 -0.0095 0.218 Uiso 1 1 calc R
H65B H 0.2805 0.1952 0.0267 0.218 Uiso 1 1 calc R
H65C H 0.2946 0.1717 -0.0395 0.218 Uiso 1 1 calc R
C66 C 0.5154(15) 0.2072(7) 0.0435(10) 0.126(7) Uani 1 1 d U
H66A H 0.5325 0.2026 0.0017 0.189 Uiso 1 1 calc R
H66B H 0.5656 0.2139 0.0780 0.189 Uiso 1 1 calc R
H66C H 0.4756 0.2330 0.0395 0.189 Uiso 1 1 calc R
C67 C 0.6092(13) 0.1243(9) 0.1342(11) 0.136(8) Uani 1 1 d U
H67A H 0.6368 0.1018 0.1107 0.203 Uiso 1 1 calc R
H67B H 0.6129 0.1138 0.1794 0.203 Uiso 1 1 calc R
H67C H 0.6375 0.1542 0.1347 0.203 Uiso 1 1 calc R
C68 C 0.4658(18) 0.0486(6) 0.1355(11) 0.141(10) Uani 1 1 d .
H68A H 0.4210 0.0432 0.1596 0.211 Uiso 1 1 calc R
H68B H 0.5210 0.0492 0.1664 0.211 Uiso 1 1 calc R
H68C H 0.4653 0.0239 0.1034 0.211 Uiso 1 1 calc R
C69 C 0.2028(12) 0.0632(4) 0.5071(10) 0.099(5) Uani 1 1 d DU
C70 C 0.2046(11) 0.0918(5) 0.5620(7) 0.085(5) Uani 1 1 d D
C71 C 0.1329(8) 0.1190(4) 0.5492(6) 0.053(3) Uani 1 1 d .
C72 C 0.0915(8) 0.1090(5) 0.4886(6) 0.065(4) Uani 1 1 d .
C73 C 0.1315(12) 0.0751(5) 0.4611(8) 0.089(5) Uani 1 1 d DU
C74 C 0.264(2) 0.0268(10) 0.4967(17) 0.192(12) Uani 1 1 d U
H74A H 0.2343 -0.0029 0.4890 0.287 Uiso 1 1 calc R
H74B H 0.3098 0.0246 0.5358 0.287 Uiso 1 1 calc R
H74C H 0.2871 0.0348 0.4585 0.287 Uiso 1 1 calc R
C75 C 0.2637(17) 0.0928(9) 0.6302(12) 0.164(10) Uani 1 1 d U
H75A H 0.2560 0.1219 0.6521 0.247 Uiso 1 1 calc R
H75B H 0.3226 0.0902 0.6258 0.247 Uiso 1 1 calc R
H75C H 0.2501 0.0669 0.6564 0.247 Uiso 1 1 calc R
C76 C 0.1057(17) 0.1547(6) 0.5933(11) 0.144(10) Uani 1 1 d .
H76A H 0.0759 0.1798 0.5665 0.215 Uiso 1 1 calc R
H76B H 0.1558 0.1670 0.6236 0.215 Uiso 1 1 calc R
H76C H 0.0679 0.1405 0.6185 0.215 Uiso 1 1 calc R
C77 C 0.0084(12) 0.1324(9) 0.4534(13) 0.155(11) Uani 1 1 d .
H77A H -0.0368 0.1247 0.4763 0.233 Uiso 1 1 calc R
H77B H -0.0072 0.1214 0.4079 0.233 Uiso 1 1 calc R
H77C H 0.0163 0.1658 0.4537 0.233 Uiso 1 1 calc R
C78 C 0.0957(16) 0.0576(8) 0.3907(9) 0.140(8) Uani 1 1 d U
H78A H 0.1177 0.0766 0.3594 0.210 Uiso 1 1 calc R
H78B H 0.0337 0.0595 0.3810 0.210 Uiso 1 1 calc R
H78C H 0.1130 0.0255 0.3870 0.210 Uiso 1 1 calc R
C79 C 0.3439(19) 0.9180(11) 0.1112(15) 0.149(9) Uani 1 1 d U
C80 C 0.025(3) 0.2225(7) 0.958(2) 0.218(16) Uiso 1 1 d D
C81 C 0.2005(18) 0.7466(10) 0.6518(16) 0.47(5) Uiso 1 1 d D
C82 C 0.243(2) 0.8430(8) 0.4807(19) 0.247(13) Uiso 1 1 d DU
F1 F 0.413(2) 0.9142(12) 0.1668(17) 0.337(15) Uiso 1 1 d .
F2 F 0.3065(12) 0.9565(7) 0.1274(11) 0.221(8) Uani 1 1 d U
F3 F 0.2909(14) 0.8842(7) 0.1151(9) 0.194(8) Uani 1 1 d .
F4 F -0.0503(13) 0.2275(6) 0.9777(8) 0.194(7) Uani 1 1 d U
F5 F 0.1040(19) 0.2330(10) 0.9988(9) 0.303(15) Uani 1 1 d .
F6 F 0.0048(14) 0.2411(5) 0.8962(8) 0.212(9) Uani 1 1 d .
F7 F 0.172(3) 0.7884(11) 0.6257(13) 0.49(3) Uiso 1 1 d D
F8 F 0.2687(19) 0.7408(14) 0.6257(12) 0.41(2) Uiso 1 1 d D
F9 F 0.142(2) 0.7174(12) 0.6191(12) 0.42(2) Uiso 1 1 d D
F10 F 0.256(3) 0.820(3) 0.426(2) 0.69(5) Uiso 1 1 d D
F11 F 0.309(2) 0.824(2) 0.527(2) 0.62(4) Uiso 1 1 d D
F12 F 0.1795(15) 0.8157(9) 0.4949(12) 0.259(10) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
O1 Rh1 O2 85.1(3) . .
O1 Rh1 C61 103.2(4) . .
O2 Rh1 C61 162.1(4) . .
O1 Rh1 C63 124.6(5) . .
O2 Rh1 C63 97.1(4) . .
C61 Rh1 C63 65.1(5) . .
O1 Rh1 C60 138.6(5) . .
O2 Rh1 C60 136.3(5) . .
C61 Rh1 C60 38.6(5) . .
C63 Rh1 C60 63.0(5) . .
O1 Rh1 C59 161.9(4) . .
O2 Rh1 C59 101.9(4) . .
C61 Rh1 C59 65.7(5) . .
C63 Rh1 C59 38.5(6) . .
C60 Rh1 C59 38.0(5) . .
O1 Rh1 C62 96.4(4) . .
O2 Rh1 C62 122.9(4) . .
C61 Rh1 C62 41.2(5) . .
C63 Rh1 C62 37.9(4) . .
C60 Rh1 C62 65.5(5) . .
C59 Rh1 C62 65.7(5) . .
O1 Rh1 N4 85.0(3) . .
O2 Rh1 N4 84.8(3) . .
C61 Rh1 N4 111.4(4) . .
C63 Rh1 N4 150.4(5) . .
C60 Rh1 N4 95.3(4) . .
C59 Rh1 N4 112.1(5) . .
C62 Rh1 N4 152.3(4) . .
O3 Rh2 O4 84.4(2) . .
O3 Rh2 C70 159.6(4) . .
O4 Rh2 C70 110.0(5) . .
O3 Rh2 C69 127.6(6) . .
O4 Rh2 C69 96.1(5) . .
C70 Rh2 C69 39.3(5) . .
O3 Rh2 C73 96.5(5) . .
O4 Rh2 C73 117.9(5) . .
C70 Rh2 C73 64.3(6) . .
C69 Rh2 C73 38.1(5) . .
O3 Rh2 C72 98.5(4) . .
O4 Rh2 C72 155.8(5) . .
C70 Rh2 C72 62.4(6) . .
C69 Rh2 C72 63.1(6) . .
C73 Rh2 C72 38.0(6) . .
O3 Rh2 N8 85.9(3) . 3_666
O4 Rh2 N8 85.6(3) . 3_666
C70 Rh2 N8 109.0(5) . 3_666
C69 Rh2 N8 146.5(6) . 3_666
C73 Rh2 N8 156.5(5) . 3_666
C72 Rh2 N8 118.5(5) . 3_666
O3 Rh2 C71 128.7(4) . .
O4 Rh2 C71 146.9(4) . .
C70 Rh2 C71 38.0(6) . .
C69 Rh2 C71 64.2(5) . .
C73 Rh2 C71 63.3(5) . .
C72 Rh2 C71 36.4(5) . .
N8 Rh2 C71 97.0(4) 3_666 .
N6 Zn1 N2 177.1(3) . .
N6 Zn1 N1 105.8(3) . .
N2 Zn1 N1 77.0(3) . .
N6 Zn1 N7 76.3(3) . .
N2 Zn1 N7 102.9(3) . .
N1 Zn1 N7 96.5(3) . .
N6 Zn1 N5 75.5(3) . .
N2 Zn1 N5 105.5(3) . .
N1 Zn1 N5 87.7(3) . .
N7 Zn1 N5 151.6(3) . .
N6 Zn1 N3 102.2(3) . .
N2 Zn1 N3 75.0(3) . .
N1 Zn1 N3 151.8(3) . .
N7 Zn1 N3 92.7(3) . .
N5 Zn1 N3 96.7(3) . .
C19 N1 C23 119.6(9) . .
C19 N1 Zn1 125.6(7) . .
C23 N1 Zn1 114.7(6) . .
C28 N2 C24 121.2(7) . .
C28 N2 Zn1 120.5(6) . .
C24 N2 Zn1 118.3(6) . .
C33 N3 C29 119.1(8) . .
C33 N3 Zn1 127.6(7) . .
C29 N3 Zn1 113.3(6) . .
C38 N4 C34 118.9(9) . .
C38 N4 Rh1 121.1(7) . .
C34 N4 Rh1 119.8(7) . .
C43 N5 C39 119.3(8) . .
C43 N5 Zn1 114.7(6) . .
C39 N5 Zn1 125.7(6) . .
C44 N6 C48 120.7(7) . .
C44 N6 Zn1 120.4(6) . .
C48 N6 Zn1 118.9(6) . .
C53 N7 C49 118.4(8) . .
C53 N7 Zn1 127.0(6) . .
C49 N7 Zn1 114.6(6) . .
C54 N8 C58 119.8(8) . .
C54 N8 Rh2 119.4(6) . 3_666
C58 N8 Rh2 120.8(6) . 3_666
C1 O1 Rh1 130.2(6) . .
C3 O2 Rh1 130.4(6) . .
C10 O3 Rh2 130.3(6) . .
C12 O4 Rh2 127.9(6) . .
O7 S1 O5 108.2(12) . .
O7 S1 O6 114.1(13) . .
O5 S1 O6 116.2(11) . .
O7 S1 C79 111.0(16) . .
O5 S1 C79 106.8(11) . .
O6 S1 C79 100.1(13) . .
O10 S2 O8 122.5(11) . .
O10 S2 O9 108.6(14) . .
O8 S2 O9 109.9(11) . .
O10 S2 C80 106.0(19) . .
O8 S2 C80 110.2(17) . .
O9 S2 C80 96.4(19) . .
O13 S3 O11 121.6(14) . .
O13 S3 O12 103.0(14) . .
O11 S3 O12 117.5(14) . .
O13 S3 C81 103.1(13) . .
O11 S3 C81 106.7(13) . .
O12 S3 C81 102.3(14) . .
O14 S4 O16 108(2) . .
O14 S4 O15 112.5(19) . .
O16 S4 O15 118(2) . .
O14 S4 C82 119.7(16) . .
O16 S4 C82 105(2) . .
O15 S4 C82 93.6(18) . .
O1 C1 C2 127.1(9) . .
O1 C1 C18 114.3(8) . .
C2 C1 C18 118.6(8) . .
C1 C2 C3 120.2(8) . .
C1 C2 C11 119.9(8) . .
C3 C2 C11 119.9(8) . .
O2 C3 C2 126.8(8) . .
O2 C3 C4 114.2(8) . .
C2 C3 C4 119.0(8) . .
C9 C4 C5 119.6(9) . .
C9 C4 C3 120.5(9) . .
C5 C4 C3 119.9(8) . .
C6 C5 C4 120.2(9) . .
C5 C6 C7 121.3(10) . .
C8 C7 C6 118.3(10) . .
C7 C8 C9 122.3(9) . .
C4 C9 C8 118.1(9) . .
C4 C9 C10 121.5(8) . .
C8 C9 C10 120.4(8) . .
O3 C10 C11 125.3(8) . .
O3 C10 C9 114.6(8) . .
C11 C10 C9 120.1(8) . .
C12 C11 C10 121.1(8) . .
C12 C11 C2 120.2(8) . .
C10 C11 C2 118.8(8) . .
O4 C12 C11 127.9(8) . .
O4 C12 C13 112.3(9) . .
C11 C12 C13 119.8(8) . .
C18 C13 C14 118.3(10) . .
C18 C13 C12 120.4(9) . .
C14 C13 C12 121.3(10) . .
C15 C14 C13 121.7(13) . .
C14 C15 C16 121.4(14) . .
C15 C16 C17 119.0(12) . .
C18 C17 C16 118.7(11) . .
C13 C18 C17 120.8(10) . .
C13 C18 C1 121.0(8) . .
C17 C18 C1 118.2(9) . .
N1 C19 C20 123.3(11) . .
C19 C20 C21 118.3(11) . .
C20 C21 C22 118.8(11) . .
C23 C22 C21 118.0(11) . .
N1 C23 C22 121.9(9) . .
N1 C23 C24 115.3(8) . .
C22 C23 C24 122.6(9) . .
N2 C24 C25 120.5(8) . .
N2 C24 C23 114.6(8) . .
C25 C24 C23 124.8(8) . .
C26 C25 C24 119.8(9) . .
C25 C26 C27 118.2(8) . .
C25 C26 C36 122.0(9) . .
C27 C26 C36 119.7(9) . .
C28 C27 C26 119.4(9) . .
N2 C28 C27 120.9(9) . .
N2 C28 C29 115.4(8) . .
C27 C28 C29 123.7(9) . .
N3 C29 C30 120.9(8) . .
N3 C29 C28 115.9(8) . .
C30 C29 C28 123.2(8) . .
C31 C30 C29 119.8(10) . .
C30 C31 C32 118.0(10) . .
C33 C32 C31 119.6(10) . .
N3 C33 C32 122.6(10) . .
N4 C34 C35 121.7(12) . .
C36 C35 C34 120.1(11) . .
C35 C36 C37 118.5(9) . .
C35 C36 C26 122.6(10) . .
C37 C36 C26 118.9(10) . .
C38 C37 C36 118.5(11) . .
N4 C38 C37 122.3(11) . .
N5 C39 C40 122.6(9) . .
C41 C40 C39 118.3(9) . .
C40 C41 C42 119.6(10) . .
C41 C42 C43 119.3(9) . .
N5 C43 C42 120.9(8) . .
N5 C43 C44 115.7(8) . .
C42 C43 C44 123.1(8) . .
N6 C44 C45 122.0(8) . .
N6 C44 C43 113.5(8) . .
C45 C44 C43 124.3(9) . .
C46 C45 C44 119.0(9) . .
C45 C46 C47 118.7(8) . .
C45 C46 C56 120.6(8) . .
C47 C46 C56 120.7(8) . .
C46 C47 C48 119.4(8) . .
N6 C48 C47 120.1(8) . .
N6 C48 C49 115.2(7) . .
C47 C48 C49 124.5(8) . .
N7 C49 C50 121.0(8) . .
N7 C49 C48 114.9(7) . .
C50 C49 C48 124.1(8) . .
C49 C50 C51 119.6(10) . .
C50 C51 C52 119.1(10) . .
C53 C52 C51 117.3(10) . .
N7 C53 C52 124.6(10) . .
N8 C54 C55 122.3(9) . .
C54 C55 C56 120.2(8) . .
C57 C56 C55 117.0(8) . .
C57 C56 C46 120.7(8) . .
C55 C56 C46 122.2(8) . .
C56 C57 C58 120.0(9) . .
N8 C58 C57 120.5(9) . .
C60 C59 C63 105.4(13) . .
C60 C59 C65 125.8(17) . .
C63 C59 C65 128.8(17) . .
C60 C59 Rh1 70.6(7) . .
C63 C59 Rh1 70.2(7) . .
C65 C59 Rh1 123.8(11) . .
C59 C60 C61 111.6(12) . .
C59 C60 C66 124.3(17) . .
C61 C60 C66 124.2(16) . .
C59 C60 Rh1 71.4(7) . .
C61 C60 Rh1 70.2(7) . .
C66 C60 Rh1 125.4(10) . .
C60 C61 C62 105.8(11) . .
C60 C61 C67 130.8(16) . .
C62 C61 C67 123.4(16) . .
C60 C61 Rh1 71.2(7) . .
C62 C61 Rh1 70.6(6) . .
C67 C61 Rh1 123.4(10) . .
C63 C62 C68 129.6(17) . .
C63 C62 C61 104.2(11) . .
C68 C62 C61 126.1(17) . .
C63 C62 Rh1 70.1(7) . .
C68 C62 Rh1 124.6(10) . .
C61 C62 Rh1 68.2(6) . .
C62 C63 C59 112.9(12) . .
C62 C63 C64 126.2(17) . .
C59 C63 C64 120.9(17) . .
C62 C63 Rh1 72.1(7) . .
C59 C63 Rh1 71.3(7) . .
C64 C63 Rh1 123.7(10) . .
C73 C69 C70 106.7(13) . .
C73 C69 C74 124(2) . .
C70 C69 C74 129(2) . .
C73 C69 Rh2 71.1(8) . .
C70 C69 Rh2 69.8(7) . .
C74 C69 Rh2 123.7(14) . .
C71 C70 C69 108.1(13) . .
C71 C70 C75 119.7(18) . .
C69 C70 C75 132(2) . .
C71 C70 Rh2 73.3(7) . .
C69 C70 Rh2 70.9(8) . .
C75 C70 Rh2 127.2(11) . .
C72 C71 C70 106.7(12) . .
C72 C71 C76 125.2(17) . .
C70 C71 C76 128.1(16) . .
C72 C71 Rh2 70.2(6) . .
C70 C71 Rh2 68.7(7) . .
C76 C71 Rh2 124.7(9) . .
C71 C72 C73 111.7(14) . .
C71 C72 C77 124.4(17) . .
C73 C72 C77 124.0(17) . .
C71 C72 Rh2 73.4(7) . .
C73 C72 Rh2 71.0(7) . .
C77 C72 Rh2 123.2(10) . .
C72 C73 C69 106.7(13) . .
C72 C73 C78 121.4(19) . .
C69 C73 C78 131.8(19) . .
C72 C73 Rh2 71.0(7) . .
C69 C73 Rh2 70.7(8) . .
C78 C73 Rh2 122.6(11) . .
F3 C79 F2 106(3) . .
F3 C79 F1 107(3) . .
F2 C79 F1 100(3) . .
F3 C79 S1 114(2) . .
F2 C79 S1 122(3) . .
F1 C79 S1 107(2) . .
F6 C80 F4 101(3) . .
F6 C80 F5 119(4) . .
F4 C80 F5 122(4) . .
F6 C80 S2 109(2) . .
F4 C80 S2 105(2) . .
F5 C80 S2 99(2) . .
F9 C81 F8 105(2) . .
F9 C81 F7 103(2) . .
F8 C81 F7 100(2) . .
F9 C81 S3 113.3(19) . .
F8 C81 S3 118(2) . .
F7 C81 S3 115(2) . .
F12 C82 F10 99.5(19) . .
F12 C82 F11 96.6(17) . .
F10 C82 F11 98.7(18) . .
F12 C82 S4 109(2) . .
F10 C82 S4 99(4) . .
F11 C82 S4 145(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 O1 2.048(7) .
Rh1 O2 2.055(6) .
Rh1 C61 2.108(10) .
Rh1 C63 2.117(12) .
Rh1 C60 2.122(12) .
Rh1 C59 2.131(11) .
Rh1 C62 2.142(10) .
Rh1 N4 2.148(7) .
Rh2 O3 2.060(6) .
Rh2 O4 2.081(6) .
Rh2 C70 2.087(13) .
Rh2 C69 2.102(13) .
Rh2 C73 2.107(12) .
Rh2 C72 2.107(11) .
Rh2 N8 2.138(7) 3_666
Rh2 C71 2.147(10) .
Zn1 N6 2.064(7) .
Zn1 N2 2.073(7) .
Zn1 N1 2.166(8) .
Zn1 N7 2.168(8) .
Zn1 N5 2.176(8) .
Zn1 N3 2.230(8) .
N1 C19 1.304(13) .
N1 C23 1.354(12) .
N2 C28 1.309(12) .
N2 C24 1.350(11) .
N3 C33 1.331(12) .
N3 C29 1.347(11) .
N4 C38 1.314(14) .
N4 C34 1.315(15) .
N5 C43 1.332(11) .
N5 C39 1.344(11) .
N6 C44 1.317(12) .
N6 C48 1.341(11) .
N7 C53 1.321(12) .
N7 C49 1.363(11) .
N8 C54 1.312(12) .
N8 C58 1.333(12) .
N8 Rh2 2.138(7) 3_666
O1 C1 1.279(11) .
O2 C3 1.267(11) .
O3 C10 1.278(10) .
O4 C12 1.291(11) .
O5 S1 1.369(13) .
O6 S1 1.374(13) .
O7 S1 1.349(18) .
O8 S2 1.390(11) .
O9 S2 1.505(15) .
O10 S2 1.383(13) .
O11 S3 1.378(13) .
O12 S3 1.488(16) .
O13 S3 1.280(12) .
O14 S4 1.391(15) .
O15 S4 1.454(14) .
O16 S4 1.439(18) .
S1 C79 1.70(3) .
S2 C80 1.785(19) .
S3 C81 1.71(3) .
S4 C82 1.914(18) .
C1 C2 1.412(12) .
C1 C18 1.492(14) .
C2 C3 1.425(13) .
C2 C11 1.488(12) .
C3 C4 1.472(13) .
C4 C9 1.377(13) .
C4 C5 1.408(14) .
C5 C6 1.367(15) .
C6 C7 1.391(16) .
C7 C8 1.354(15) .
C8 C9 1.425(13) .
C9 C10 1.447(13) .
C10 C11 1.423(12) .
C11 C12 1.404(13) .
C12 C13 1.470(14) .
C13 C18 1.385(15) .
C13 C14 1.394(16) .
C14 C15 1.357(19) .
C15 C16 1.36(2) .
C16 C17 1.430(19) .
C17 C18 1.403(14) .
C19 C20 1.365(16) .
C20 C21 1.395(18) .
C21 C22 1.410(17) .
C22 C23 1.365(15) .
C23 C24 1.497(13) .
C24 C25 1.377(13) .
C25 C26 1.376(15) .
C26 C27 1.397(14) .
C26 C36 1.504(11) .
C27 C28 1.387(12) .
C28 C29 1.476(12) .
C29 C30 1.382(13) .
C30 C31 1.379(15) .
C31 C32 1.383(17) .
C32 C33 1.357(16) .
C34 C35 1.384(14) .
C35 C36 1.331(15) .
C36 C37 1.383(15) .
C37 C38 1.379(14) .
C39 C40 1.379(14) .
C40 C41 1.366(15) .
C41 C42 1.386(14) .
C42 C43 1.388(13) .
C43 C44 1.495(12) .
C44 C45 1.384(13) .
C45 C46 1.375(13) .
C46 C47 1.390(13) .
C46 C56 1.480(12) .
C47 C48 1.394(12) .
C48 C49 1.469(12) .
C49 C50 1.374(13) .
C50 C51 1.378(15) .
C51 C52 1.406(16) .
C52 C53 1.357(15) .
C54 C55 1.364(13) .
C55 C56 1.382(12) .
C56 C57 1.377(13) .
C57 C58 1.396(13) .
C59 C60 1.38(2) .
C59 C63 1.40(2) .
C59 C65 1.51(2) .
C60 C61 1.40(2) .
C60 C66 1.49(2) .
C61 C62 1.496(18) .
C61 C67 1.52(2) .
C62 C63 1.382(15) .
C62 C68 1.46(2) .
C63 C64 1.51(2) .
C69 C73 1.374(16) .
C69 C70 1.408(16) .
C69 C74 1.49(3) .
C70 C71 1.38(2) .
C70 C75 1.53(3) .
C71 C72 1.328(17) .
C71 C76 1.513(18) .
C72 C73 1.37(2) .
C72 C77 1.54(3) .
C73 C78 1.54(2) .
C79 F3 1.32(3) .
C79 F2 1.35(3) .
C79 F1 1.42(4) .
C80 F6 1.37(4) .
C80 F4 1.38(4) .
C80 F5 1.40(4) .
C81 F9 1.34(2) .
C81 F8 1.34(2) .
C81 F7 1.37(2) .
C82 F12 1.374(19) .
C82 F10 1.38(2) .
C82 F11 1.392(19) .
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
1 0.000 0.000 0.500 77.8 43.7
2 0.000 0.500 0.000 867.0 124.6
3 0.500 1.000 0.500 867.3 126.2
4 0.500 0.500 0.000 77.8 43.9
