#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318736.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_4318736
loop_
_publ_author_name
'Nathan C. Gianneschi'
'Chad A. Mirkin'
'Lev N. Zakharov'
'Arnold L. Rheingold'
_publ_section_title
;
 A Tetranuclear Heterobimetallic Square Formed from the Cooperative Ligand
 Binding Properties of Square Planar and Tetrahedral Metal Centers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5326
_journal_page_last               5328
_journal_paper_doi               10.1021/ic025875o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C73 H84 B Cl2 F4 N2 O2 P2 Rh S2 Zn'
_chemical_formula_weight         1615.27
_chemical_name_systematic
; 
  ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.1050(10)
_cell_angle_beta                 95.5860(10)
_cell_angle_gamma                105.4620(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0662(8)
_cell_length_b                   17.7855(10)
_cell_length_c                   18.3270(11)
_cell_measurement_temperature    100(2)
_cell_volume                     3898.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24289
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         17239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.7566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                10987
_reflns_number_total             17239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025875o_s2.cif
_cod_data_source_block           mir51
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C73 H84 B F4 N2 O2 P2 Rh S2 Cl2 Zn'
_cod_database_code               4318736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.20756(4) -0.05289(3) 0.22372(3) 0.01894(13) Uani 1 1 d . . .
Zn1 Zn 0.27805(6) 0.33109(5) 0.58975(4) 0.02441(18) Uani 1 1 d . . .
S1 S 0.28905(14) -0.05978(10) 0.34020(9) 0.0257(3) Uani 1 1 d . . .
S2 S 0.06119(15) -0.02452(10) 0.27629(10) 0.0268(4) Uani 1 1 d . . .
P1 P 0.36525(14) -0.05058(11) 0.18625(10) 0.0236(3) Uani 1 1 d . . .
P2 P 0.11242(15) -0.06423(11) 0.11184(10) 0.0259(4) Uani 1 1 d . A .
O1 O 0.3418(4) 0.3985(3) 0.6931(3) 0.0269(10) Uani 1 1 d . . .
O2 O 0.2776(4) 0.3778(3) 0.5074(3) 0.0297(11) Uani 1 1 d . . .
N1 N 0.3600(5) 0.2506(4) 0.5905(3) 0.0277(12) Uani 1 1 d . . .
N2 N 0.1199(4) 0.2731(3) 0.5663(3) 0.0252(12) Uani 1 1 d . . .
C1 C 0.4385(6) 0.2650(4) 0.6447(4) 0.0306(15) Uani 1 1 d . . .
H1A H 0.4734 0.2239 0.6407 0.037 Uiso 1 1 calc R . .
C2 C 0.4808(6) 0.3363(4) 0.7117(4) 0.0280(14) Uani 1 1 d . . .
C3 C 0.4293(6) 0.3990(4) 0.7341(4) 0.0281(15) Uani 1 1 d . . .
C4 C 0.4788(7) 0.4616(4) 0.8042(4) 0.0383(19) Uani 1 1 d . . .
C5 C 0.5757(7) 0.4634(4) 0.8430(4) 0.0386(18) Uani 1 1 d . . .
H5A H 0.6076 0.5068 0.8891 0.046 Uiso 1 1 calc R . .
C6 C 0.6320(7) 0.4050(5) 0.8191(5) 0.0385(18) Uani 1 1 d . . .
C7 C 0.5803(6) 0.3408(4) 0.7537(4) 0.0325(16) Uani 1 1 d . . .
H7A H 0.6123 0.2987 0.7365 0.039 Uiso 1 1 calc R . .
C8 C 0.4224(7) 0.5255(5) 0.8345(4) 0.0401(18) Uani 1 1 d . . .
C9 C 0.4846(9) 0.5875(6) 0.9146(5) 0.057(3) Uani 1 1 d . . .
H9A H 0.5588 0.6141 0.9103 0.086 Uiso 1 1 calc R . .
H9B H 0.4856 0.5580 0.9529 0.086 Uiso 1 1 calc R . .
H9C H 0.4480 0.6290 0.9306 0.086 Uiso 1 1 calc R . .
C10 C 0.3075(8) 0.4862(6) 0.8458(5) 0.052(2) Uani 1 1 d . . .
H10A H 0.2651 0.4475 0.7970 0.079 Uiso 1 1 calc R . .
H10B H 0.2732 0.5289 0.8633 0.079 Uiso 1 1 calc R . .
H10C H 0.3107 0.4573 0.8843 0.079 Uiso 1 1 calc R . .
C11 C 0.4179(8) 0.5774(5) 0.7794(5) 0.051(2) Uani 1 1 d . . .
H11A H 0.4912 0.6030 0.7727 0.076 Uiso 1 1 calc R . .
H11B H 0.3852 0.6198 0.8011 0.076 Uiso 1 1 calc R . .
H11C H 0.3745 0.5422 0.7296 0.076 Uiso 1 1 calc R . .
C12 C 0.7423(8) 0.4147(5) 0.8626(5) 0.050(2) Uani 1 1 d . . .
C13 C 0.7419(9) 0.4336(7) 0.9491(5) 0.071(3) Uani 1 1 d . . .
H13A H 0.7194 0.4826 0.9670 0.107 Uiso 1 1 calc R . .
H13B H 0.8147 0.4430 0.9764 0.107 Uiso 1 1 calc R . .
H13C H 0.6915 0.3873 0.9591 0.107 Uiso 1 1 calc R . .
C14 C 0.7779(11) 0.3384(7) 0.8336(9) 0.111(6) Uani 1 1 d . . .
H14A H 0.7803 0.3280 0.7787 0.166 Uiso 1 1 calc R . .
H14B H 0.7264 0.2913 0.8417 0.166 Uiso 1 1 calc R . .
H14C H 0.8498 0.3472 0.8619 0.166 Uiso 1 1 calc R . .
C15 C 0.8255(8) 0.4852(7) 0.8479(6) 0.063(3) Uani 1 1 d . . .
H15A H 0.8062 0.5357 0.8660 0.095 Uiso 1 1 calc R . .
H15B H 0.8267 0.4731 0.7928 0.095 Uiso 1 1 calc R . .
H15C H 0.8971 0.4922 0.8757 0.095 Uiso 1 1 calc R . .
C16 C 0.0563(6) 0.2863(4) 0.5160(4) 0.0316(15) Uani 1 1 d . . .
H16A H -0.0178 0.2558 0.5074 0.038 Uiso 1 1 calc R . .
C17 C 0.0851(5) 0.3424(4) 0.4714(4) 0.0257(14) Uani 1 1 d . . .
C18 C 0.1914(6) 0.3818(4) 0.4666(4) 0.0301(15) Uani 1 1 d . . .
C19 C 0.2069(6) 0.4292(4) 0.4140(5) 0.0332(16) Uani 1 1 d . . .
C20 C 0.1146(6) 0.4394(5) 0.3770(5) 0.0386(18) Uani 1 1 d . . .
H20A H 0.1247 0.4714 0.3426 0.046 Uiso 1 1 calc R . .
C21 C 0.0086(6) 0.4060(5) 0.3868(4) 0.0334(16) Uani 1 1 d . . .
C22 C -0.0056(6) 0.3548(4) 0.4310(4) 0.0322(16) Uani 1 1 d . . .
H22A H -0.0766 0.3268 0.4351 0.039 Uiso 1 1 calc R . .
C23 C 0.3191(6) 0.4683(5) 0.3994(5) 0.0394(19) Uani 1 1 d . . .
C24 C 0.3153(8) 0.5076(7) 0.3341(6) 0.071(3) Uani 1 1 d . . .
H24A H 0.2735 0.4660 0.2866 0.107 Uiso 1 1 calc R . .
H24B H 0.3889 0.5311 0.3265 0.107 Uiso 1 1 calc R . .
H24C H 0.2810 0.5509 0.3476 0.107 Uiso 1 1 calc R . .
C25 C 0.3854(7) 0.5354(5) 0.4720(5) 0.046(2) Uani 1 1 d . . .
H25A H 0.3884 0.5124 0.5150 0.069 Uiso 1 1 calc R . .
H25B H 0.3515 0.5791 0.4841 0.069 Uiso 1 1 calc R . .
H25C H 0.4587 0.5579 0.4634 0.069 Uiso 1 1 calc R . .
C26 C 0.3764(7) 0.4030(6) 0.3748(5) 0.047(2) Uani 1 1 d . . .
H26A H 0.3329 0.3605 0.3284 0.071 Uiso 1 1 calc R . .
H26B H 0.3856 0.3786 0.4161 0.071 Uiso 1 1 calc R . .
H26C H 0.4474 0.4285 0.3641 0.071 Uiso 1 1 calc R . .
C27 C -0.0866(7) 0.4245(5) 0.3466(5) 0.0404(19) Uani 1 1 d . . .
C28 C -0.0552(9) 0.5137(6) 0.3447(7) 0.066(3) Uani 1 1 d . . .
H28A H -0.0337 0.5506 0.3974 0.100 Uiso 1 1 calc R . .
H28B H -0.1170 0.5235 0.3184 0.100 Uiso 1 1 calc R . .
H28C H 0.0053 0.5236 0.3172 0.100 Uiso 1 1 calc R . .
C29 C -0.1833(7) 0.4108(7) 0.3883(6) 0.064(3) Uani 1 1 d . . .
H29A H -0.2055 0.3542 0.3898 0.096 Uiso 1 1 calc R . .
H29B H -0.2434 0.4216 0.3609 0.096 Uiso 1 1 calc R . .
H29C H -0.1626 0.4480 0.4409 0.096 Uiso 1 1 calc R . .
C30 C -0.1193(9) 0.3704(6) 0.2641(6) 0.065(3) Uani 1 1 d . . .
H30A H -0.1400 0.3129 0.2631 0.097 Uiso 1 1 calc R . .
H30B H -0.0585 0.3815 0.2371 0.097 Uiso 1 1 calc R . .
H30C H -0.1807 0.3816 0.2388 0.097 Uiso 1 1 calc R . .
C31 C 0.3347(5) 0.1736(4) 0.5307(4) 0.0240(13) Uani 1 1 d . . .
C32 C 0.3241(7) 0.1750(4) 0.4552(4) 0.0340(16) Uani 1 1 d . . .
H32A H 0.3277 0.2247 0.4437 0.041 Uiso 1 1 calc R . .
C33 C 0.3082(7) 0.1039(4) 0.3970(4) 0.0355(17) Uani 1 1 d . . .
H33A H 0.3004 0.1041 0.3450 0.043 Uiso 1 1 calc R . .
C34 C 0.3036(6) 0.0315(4) 0.4147(4) 0.0266(14) Uani 1 1 d . . .
C35 C 0.3082(6) 0.0312(4) 0.4907(4) 0.0278(14) Uani 1 1 d . . .
H35A H 0.3001 -0.0189 0.5022 0.033 Uiso 1 1 calc R . .
C36 C 0.3243(6) 0.1017(4) 0.5496(4) 0.0265(14) Uani 1 1 d . . .
H36A H 0.3281 0.1011 0.6014 0.032 Uiso 1 1 calc R . .
C37 C 0.0762(6) 0.2131(5) 0.6030(4) 0.0310(15) Uani 1 1 d . . .
C38 C 0.1059(6) 0.2341(4) 0.6823(4) 0.0315(16) Uani 1 1 d . . .
H38A H 0.1537 0.2865 0.7103 0.038 Uiso 1 1 calc R . .
C39 C 0.0649(6) 0.1774(5) 0.7201(4) 0.0327(16) Uani 1 1 d . . .
H39A H 0.0820 0.1922 0.7745 0.039 Uiso 1 1 calc R . .
C40 C -0.0008(5) 0.0994(4) 0.6789(4) 0.0258(14) Uani 1 1 d . . .
C41 C -0.0274(6) 0.0777(4) 0.5994(4) 0.0293(15) Uani 1 1 d . . .
H41A H -0.0713 0.0239 0.5713 0.035 Uiso 1 1 calc R . .
C42 C 0.0103(6) 0.1349(5) 0.5608(4) 0.0314(15) Uani 1 1 d . . .
H42A H -0.0088 0.1207 0.5065 0.038 Uiso 1 1 calc R . .
C43 C 0.4332(5) -0.0482(5) 0.3341(4) 0.0303(15) Uani 1 1 d . . .
H43A H 0.4751 0.0105 0.3493 0.036 Uiso 1 1 calc R . .
H43B H 0.4638 -0.0738 0.3691 0.036 Uiso 1 1 calc R . .
C44 C 0.4396(6) -0.0899(4) 0.2509(4) 0.0271(14) Uani 1 1 d . . .
H44A H 0.4075 -0.1498 0.2384 0.033 Uiso 1 1 calc R . .
H44B H 0.5159 -0.0783 0.2442 0.033 Uiso 1 1 calc R . .
C45 C -0.0441(6) -0.0377(5) 0.1963(4) 0.0308(16) Uani 1 1 d . . .
H45A H -0.0877 -0.0959 0.1752 0.037 Uiso 1 1 calc R . .
H45B H -0.0926 -0.0052 0.2141 0.037 Uiso 1 1 calc R . .
C46 C 0.0117(6) -0.0085(5) 0.1341(4) 0.0311(16) Uani 1 1 d . . .
H46A H 0.0481 0.0511 0.1530 0.037 Uiso 1 1 calc R . .
H46B H -0.0421 -0.0205 0.0874 0.037 Uiso 1 1 calc R . .
C47 C 0.4525(5) 0.0551(4) 0.2067(4) 0.0249(13) Uani 1 1 d . . .
C48 C 0.4022(6) 0.1159(4) 0.2129(4) 0.0268(14) Uani 1 1 d . . .
H48A H 0.3258 0.1014 0.2017 0.032 Uiso 1 1 calc R . .
C49 C 0.4645(6) 0.1986(5) 0.2357(4) 0.0358(17) Uani 1 1 d . . .
H49A H 0.4309 0.2403 0.2393 0.043 Uiso 1 1 calc R . .
C50 C 0.5750(8) 0.2179(5) 0.2528(5) 0.045(2) Uani 1 1 d . . .
H50A H 0.6177 0.2737 0.2694 0.055 Uiso 1 1 calc R . .
C51 C 0.6249(7) 0.1582(5) 0.2463(5) 0.0428(19) Uani 1 1 d . . .
H51A H 0.7014 0.1730 0.2579 0.051 Uiso 1 1 calc R . .
C52 C 0.5648(6) 0.0771(4) 0.2231(4) 0.0299(15) Uani 1 1 d . . .
H52A H 0.5998 0.0360 0.2182 0.036 Uiso 1 1 calc R . .
C53 C 0.3758(6) -0.1083(5) 0.0901(4) 0.0284(15) Uani 1 1 d . . .
C54 C 0.4524(6) -0.0798(5) 0.0487(4) 0.0309(15) Uani 1 1 d . . .
H54A H 0.5044 -0.0274 0.0697 0.037 Uiso 1 1 calc R . .
C55 C 0.4524(7) -0.1290(5) -0.0242(4) 0.0369(18) Uani 1 1 d . . .
H55A H 0.5044 -0.1091 -0.0529 0.044 Uiso 1 1 calc R . .
C56 C 0.3780(7) -0.2065(4) -0.0560(4) 0.0388(19) Uani 1 1 d . . .
H56A H 0.3784 -0.2391 -0.1060 0.047 Uiso 1 1 calc R . .
C57 C 0.3027(8) -0.2352(5) -0.0127(5) 0.042(2) Uani 1 1 d . . .
H57A H 0.2529 -0.2886 -0.0325 0.051 Uiso 1 1 calc R . .
C58 C 0.3007(6) -0.1861(5) 0.0584(4) 0.0348(16) Uani 1 1 d . . .
H58A H 0.2473 -0.2052 0.0865 0.042 Uiso 1 1 calc R . .
C59 C 0.0258(7) -0.1681(5) 0.0656(5) 0.047(2) Uani 1 1 d . . .
C60 C 0.0256(7) -0.2278(5) 0.1002(5) 0.044(2) Uani 1 1 d . A .
C61 C -0.0477(10) -0.3064(6) 0.0701(8) 0.079(4) Uani 1 1 d . . .
C62A C -0.151(2) -0.3220(16) 0.0248(15) 0.042(7) Uiso 0.332(18) 1 d P A 1
C63A C -0.157(2) -0.2646(16) -0.0104(16) 0.045(7) Uiso 0.332(18) 1 d P A 1
C64A C -0.0774(18) -0.1870(12) 0.0142(12) 0.025(5) Uiso 0.332(18) 1 d P A 1
C62 C -0.102(2) -0.3215(14) -0.0122(14) 0.096(7) Uiso 0.668(18) 1 d P A 2
C63 C -0.1010(19) -0.2630(14) -0.0469(13) 0.093(7) Uiso 0.668(18) 1 d P A 2
C64 C -0.0322(14) -0.1807(10) -0.0138(10) 0.061(5) Uiso 0.668(18) 1 d P A 2
C65 C 0.1698(7) -0.0253(7) 0.0376(5) 0.048(2) Uani 1 1 d . . .
C66A C 0.1993(12) -0.0615(10) -0.0254(8) 0.025(3) Uiso 0.51(2) 1 d P A 1
C67A C 0.2474(13) -0.0247(12) -0.0804(8) 0.030(4) Uiso 0.51(2) 1 d P A 1
C68A C 0.2745(12) 0.0597(10) -0.0616(9) 0.028(4) Uiso 0.51(2) 1 d P A 1
C69A C 0.2577(13) 0.1106(11) 0.0045(9) 0.032(4) Uiso 0.51(2) 1 d P A 1
C66 C 0.1608(14) -0.0995(11) -0.0360(9) 0.032(4) Uiso 0.49(2) 1 d P A 2
C67 C 0.2137(15) -0.0691(12) -0.0937(10) 0.039(4) Uiso 0.49(2) 1 d P A 2
C68 C 0.2558(12) 0.0153(11) -0.0805(8) 0.025(3) Uiso 0.49(2) 1 d P A 2
C69 C 0.2565(14) 0.0725(12) -0.0152(10) 0.038(4) Uiso 0.49(2) 1 d P A 2
C70 C 0.2060(6) 0.0599(7) 0.0515(6) 0.061(3) Uani 1 1 d . A .
B1 B -0.1966(11) 0.0689(9) 0.3480(7) 0.063(4) Uani 1 1 d . . .
F1 F -0.1660(8) 0.1527(5) 0.3906(5) 0.128(3) Uani 1 1 d . . .
F2 F -0.1950(6) 0.0699(5) 0.2757(4) 0.099(3) Uani 1 1 d . . .
F3 F -0.1250(6) 0.0362(5) 0.3749(4) 0.086(2) Uani 1 1 d . . .
F4 F -0.2984(5) 0.0395(4) 0.3613(4) 0.079(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
P2 Rh1 P1 98.39(7) . . ?
P2 Rh1 S2 85.37(6) . . ?
P1 Rh1 S2 167.30(7) . . ?
P2 Rh1 S1 171.39(7) . . ?
P1 Rh1 S1 85.85(6) . . ?
S2 Rh1 S1 92.09(6) . . ?
O2 Zn1 O1 120.7(2) . . ?
O2 Zn1 N2 95.4(2) . . ?
O1 Zn1 N2 118.4(2) . . ?
O2 Zn1 N1 119.2(2) . . ?
O1 Zn1 N1 94.8(2) . . ?
N2 Zn1 N1 109.7(2) . . ?
C34 S1 C43 99.8(3) . . ?
C34 S1 Rh1 110.0(2) . . ?
C43 S1 Rh1 106.7(2) . . ?
C40 S2 C45 104.2(3) 2_556 . ?
C40 S2 Rh1 111.1(2) 2_556 . ?
C45 S2 Rh1 107.3(2) . . ?
C53 P1 C47 107.9(3) . . ?
C53 P1 C44 103.6(3) . . ?
C47 P1 C44 102.2(3) . . ?
C53 P1 Rh1 122.8(2) . . ?
C47 P1 Rh1 110.8(2) . . ?
C44 P1 Rh1 107.3(2) . . ?
C59 P2 C65 107.4(5) . . ?
C59 P2 C46 101.6(4) . . ?
C65 P2 C46 102.6(3) . . ?
C59 P2 Rh1 111.6(3) . . ?
C65 P2 Rh1 124.2(3) . . ?
C46 P2 Rh1 106.8(2) . . ?
C3 O1 Zn1 127.1(4) . . ?
C18 O2 Zn1 125.8(4) . . ?
C1 N1 C31 116.1(6) . . ?
C1 N1 Zn1 121.2(5) . . ?
C31 N1 Zn1 122.7(4) . . ?
C16 N2 C37 118.9(6) . . ?
C16 N2 Zn1 121.1(5) . . ?
C37 N2 Zn1 119.9(4) . . ?
N1 C1 C2 128.0(7) . . ?
C7 C2 C3 121.8(7) . . ?
C7 C2 C1 114.0(6) . . ?
C3 C2 C1 124.2(7) . . ?
O1 C3 C4 121.4(6) . . ?
O1 C3 C2 122.3(6) . . ?
C4 C3 C2 116.3(7) . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 C8 121.8(7) . . ?
C3 C4 C8 118.6(7) . . ?
C4 C5 C6 125.0(7) . . ?
C7 C6 C5 115.6(7) . . ?
C7 C6 C12 122.9(8) . . ?
C5 C6 C12 121.5(7) . . ?
C6 C7 C2 121.5(7) . . ?
C4 C8 C10 112.0(7) . . ?
C4 C8 C11 110.6(7) . . ?
C10 C8 C11 109.4(7) . . ?
C4 C8 C9 112.1(7) . . ?
C10 C8 C9 106.5(7) . . ?
C11 C8 C9 106.0(7) . . ?
C6 C12 C15 108.6(7) . . ?
C6 C12 C14 111.5(8) . . ?
C15 C12 C14 106.6(10) . . ?
C6 C12 C13 110.7(9) . . ?
C15 C12 C13 109.2(8) . . ?
C14 C12 C13 110.2(9) . . ?
N2 C16 C17 127.4(6) . . ?
C18 C17 C22 121.7(6) . . ?
C18 C17 C16 124.2(6) . . ?
C22 C17 C16 114.1(6) . . ?
O2 C18 C17 124.1(6) . . ?
O2 C18 C19 118.2(6) . . ?
C17 C18 C19 117.8(7) . . ?
C20 C19 C18 117.1(7) . . ?
C20 C19 C23 121.1(6) . . ?
C18 C19 C23 121.7(7) . . ?
C21 C20 C19 125.2(7) . . ?
C22 C21 C20 116.8(7) . . ?
C22 C21 C27 122.1(7) . . ?
C20 C21 C27 121.1(7) . . ?
C21 C22 C17 120.9(7) . . ?
C19 C23 C25 109.8(7) . . ?
C19 C23 C24 112.6(7) . . ?
C25 C23 C24 107.5(8) . . ?
C19 C23 C26 110.2(7) . . ?
C25 C23 C26 110.5(7) . . ?
C24 C23 C26 106.1(7) . . ?
C30 C27 C21 109.5(7) . . ?
C30 C27 C28 107.2(8) . . ?
C21 C27 C28 111.3(7) . . ?
C30 C27 C29 109.9(8) . . ?
C21 C27 C29 111.0(6) . . ?
C28 C27 C29 107.8(8) . . ?
C32 C31 C36 121.9(6) . . ?
C32 C31 N1 117.8(6) . . ?
C36 C31 N1 120.3(6) . . ?
C33 C32 C31 119.4(7) . . ?
C32 C33 C34 119.7(7) . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 S1 120.6(5) . . ?
C33 C34 S1 120.1(5) . . ?
C36 C35 C34 121.6(6) . . ?
C35 C36 C31 117.8(6) . . ?
C38 C37 C42 120.8(6) . . ?
C38 C37 N2 117.6(6) . . ?
C42 C37 N2 121.5(6) . . ?
C37 C38 C39 119.3(7) . . ?
C40 C39 C38 120.5(6) . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 S2 123.1(5) . 2_556 ?
C41 C40 S2 116.7(5) . 2_556 ?
C40 C41 C42 120.1(7) . . ?
C37 C42 C41 119.1(7) . . ?
C44 C43 S1 108.1(5) . . ?
C43 C44 P1 108.8(4) . . ?
C46 C45 S2 107.8(5) . . ?
C45 C46 P2 107.4(4) . . ?
C48 C47 C52 119.5(6) . . ?
C48 C47 P1 117.4(5) . . ?
C52 C47 P1 122.9(5) . . ?
C47 C48 C49 120.1(6) . . ?
C50 C49 C48 118.8(7) . . ?
C51 C50 C49 121.3(8) . . ?
C50 C51 C52 120.4(8) . . ?
C51 C52 C47 119.9(7) . . ?
C54 C53 C58 119.5(6) . . ?
C54 C53 P1 124.1(6) . . ?
C58 C53 P1 116.4(5) . . ?
C53 C54 C55 119.1(7) . . ?
C54 C55 C56 121.7(7) . . ?
C55 C56 C57 118.5(7) . . ?
C58 C57 C56 120.0(8) . . ?
C57 C58 C53 121.2(7) . . ?
C60 C59 C64A 111.5(11) . . ?
C60 C59 C64 126.1(9) . . ?
C64A C59 C64 32.1(9) . . ?
C60 C59 P2 120.0(7) . . ?
C64A C59 P2 122.7(9) . . ?
C64 C59 P2 113.6(8) . . ?
C59 C60 C61 121.6(9) . . ?
C60 C61 C62A 122.4(13) . . ?
C60 C61 C62 111.5(13) . . ?
C62A C61 C62 38.6(12) . . ?
C63A C62A C61 114(2) . . ?
C62A C63A C64A 120(3) . . ?
C63A C64A C59 124.2(18) . . ?
C63 C62 C61 125(2) . . ?
C62 C63 C64 122(2) . . ?
C63 C64 C59 111.2(14) . . ?
C66A C65 C70 109.6(10) . . ?
C66A C65 C66 25.3(7) . . ?
C70 C65 C66 132.0(9) . . ?
C66A C65 P2 131.6(10) . . ?
C70 C65 P2 118.1(7) . . ?
C66 C65 P2 109.7(8) . . ?
C65 C66A C67A 127.7(14) . . ?
C68A C67A C66A 116.5(12) . . ?
C67A C68A C69A 125.3(13) . . ?
C68A C69A C70 108.9(13) . . ?
C67 C66 C65 110.1(13) . . ?
C68 C67 C66 119.3(14) . . ?
C69 C68 C67 124.5(14) . . ?
C68 C69 C70 127.9(16) . . ?
C65 C70 C69 105.4(11) . . ?
C65 C70 C69A 131.5(11) . . ?
C69 C70 C69A 26.3(7) . . ?
F2 B1 F3 114.1(9) . . ?
F2 B1 F4 112.9(11) . . ?
F3 B1 F4 114.1(10) . . ?
F2 B1 F1 103.8(11) . . ?
F3 B1 F1 107.7(11) . . ?
F4 B1 F1 102.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P2 2.2237(18) . ?
Rh1 P1 2.2279(17) . ?
Rh1 S2 2.3368(17) . ?
Rh1 S1 2.3386(17) . ?
Zn1 O2 1.903(5) . ?
Zn1 O1 1.922(5) . ?
Zn1 N2 1.994(6) . ?
Zn1 N1 2.006(6) . ?
S1 C34 1.779(6) . ?
S1 C43 1.857(7) . ?
S2 C40 1.790(6) 2_556 ?
S2 C45 1.831(8) . ?
P1 C53 1.832(7) . ?
P1 C47 1.839(7) . ?
P1 C44 1.845(6) . ?
P2 C59 1.815(9) . ?
P2 C65 1.818(7) . ?
P2 C46 1.862(7) . ?
O1 C3 1.302(9) . ?
O2 C18 1.319(8) . ?
N1 C1 1.279(9) . ?
N1 C31 1.445(8) . ?
N2 C16 1.290(9) . ?
N2 C37 1.428(8) . ?
C1 C2 1.450(10) . ?
C2 C7 1.417(10) . ?
C2 C3 1.443(9) . ?
C3 C4 1.420(10) . ?
C4 C5 1.379(12) . ?
C4 C8 1.529(11) . ?
C5 C6 1.430(11) . ?
C6 C7 1.384(11) . ?
C6 C12 1.521(11) . ?
C8 C10 1.537(12) . ?
C8 C11 1.541(11) . ?
C8 C9 1.575(11) . ?
C12 C15 1.528(13) . ?
C12 C14 1.533(14) . ?
C12 C13 1.532(13) . ?
C16 C17 1.445(9) . ?
C17 C18 1.402(9) . ?
C17 C22 1.434(10) . ?
C18 C19 1.433(9) . ?
C19 C20 1.403(10) . ?
C19 C23 1.527(10) . ?
C20 C21 1.403(10) . ?
C21 C22 1.357(9) . ?
C21 C27 1.538(10) . ?
C23 C25 1.531(12) . ?
C23 C24 1.539(10) . ?
C23 C26 1.539(12) . ?
C27 C30 1.514(12) . ?
C27 C28 1.538(12) . ?
C27 C29 1.536(12) . ?
C31 C32 1.385(9) . ?
C31 C36 1.387(9) . ?
C32 C33 1.376(10) . ?
C33 C34 1.396(9) . ?
C34 C35 1.390(8) . ?
C35 C36 1.374(9) . ?
C37 C38 1.390(10) . ?
C37 C42 1.395(10) . ?
C38 C39 1.390(9) . ?
C39 C40 1.387(10) . ?
C40 C41 1.389(9) . ?
C40 S2 1.790(6) 2_556 ?
C41 C42 1.399(9) . ?
C43 C44 1.533(9) . ?
C45 C46 1.539(8) . ?
C47 C48 1.393(9) . ?
C47 C52 1.394(9) . ?
C48 C49 1.405(10) . ?
C49 C50 1.376(12) . ?
C50 C51 1.373(12) . ?
C51 C52 1.375(10) . ?
C53 C54 1.383(9) . ?
C53 C58 1.400(10) . ?
C54 C55 1.392(10) . ?
C55 C56 1.393(11) . ?
C56 C57 1.398(11) . ?
C57 C58 1.374(11) . ?
C59 C60 1.371(12) . ?
C59 C64A 1.47(2) . ?
C59 C64 1.506(18) . ?
C60 C61 1.399(12) . ?
C61 C62A 1.43(3) . ?
C61 C62 1.53(3) . ?
C62A C63A 1.36(3) . ?
C63A C64A 1.42(3) . ?
C62 C63 1.35(3) . ?
C63 C64 1.43(3) . ?
C65 C66A 1.314(15) . ?
C65 C70 1.406(14) . ?
C65 C66 1.591(18) . ?
C66A C67A 1.44(2) . ?
C67A C68A 1.39(2) . ?
C68A C69A 1.39(2) . ?
C69A C70 1.484(16) . ?
C66 C67 1.46(2) . ?
C67 C68 1.40(2) . ?
C68 C69 1.35(2) . ?
C69 C70 1.483(18) . ?
B1 F2 1.331(12) . ?
B1 F3 1.343(12) . ?
B1 F4 1.364(14) . ?
B1 F1 1.418(16) . ?
