#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109855.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_4109855
loop_
_publ_author_name
'Zhongliang Zhu'
'Marcin Brynda'
'Robert J. Wright'
'Roland C. Fischer'
'W. Alexander Merrill'
'Eric Rivard'
'Robert Wolf'
'James C. Fettinger'
'Marilyn M. Olmstead'
'Philip P. Power'
_publ_contact_author_address
;
Department of Chemistry
University of California
Davis
CA 95616
UNITED STATES OF AMERICA
;
_publ_contact_author_email       PPPOWER@UCDAVIS.EDU
_publ_contact_author_name        'P. P. Power'
_publ_section_title
;
 Synthesis and Characterization of the Homologous M-M Bonded Series
 Ar'MMAr' (M = Zn, Cd, or Hg; Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2) and Related
 Arylmetal Halides and Hydride Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10847
_journal_page_last               10857
_journal_paper_doi               10.1021/ja072682x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C60 H74 I2 Zn2, 2(C7 H8)'
_chemical_formula_sum            'C74 H90 I2 Zn2'
_chemical_formula_weight         1364.04
_chemical_melting_point_gt       633
_chemical_name_common            'Compound 1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 121.322(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9561(4)
_cell_length_b                   22.5253(6)
_cell_length_c                   24.9183(6)
_cell_measurement_reflns_used    8065
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.32
_cell_volume                     6691.8(4)
_computing_cell_refinement       'SAINT (7.06a) (Bruker, 2004)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT (7.06a) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω and φ'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68042
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.6789
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+6.6781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                9819
_reflns_number_total             13168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072682xsi20070417_053248_1.cif
_cod_data_source_block           rjw83
_cod_original_cell_volume        6691.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4109855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.582487(18) 1.073853(10) 0.517606(10) 0.02313(6) Uani 1 1 d . . .
I2 I 0.510479(19) 1.003314(10) -0.074681(10) 0.02510(6) Uani 1 1 d . . .
Zn1 Zn 0.49252(3) 0.994646(16) 0.427277(16) 0.01535(8) Uani 1 1 d . . .
Zn2 Zn 0.56956(3) 0.931075(15) 0.020146(16) 0.01622(8) Uani 1 1 d . . .
C1 C 0.4769(2) 0.98902(13) 0.34455(14) 0.0141(6) Uani 1 1 d . . .
C2 C 0.5649(2) 1.00752(13) 0.33617(14) 0.0155(6) Uani 1 1 d . . .
C3 C 0.5533(3) 1.00486(13) 0.27731(15) 0.0179(6) Uani 1 1 d . . .
H3A H 0.6130 1.0176 0.2722 0.022 Uiso 1 1 calc R . .
C4 C 0.4550(3) 0.98374(14) 0.22613(15) 0.0209(7) Uani 1 1 d . . .
H4A H 0.4477 0.9817 0.1861 0.025 Uiso 1 1 calc R . .
C5 C 0.3672(3) 0.96557(14) 0.23325(14) 0.0178(6) Uani 1 1 d . . .
H5A H 0.2996 0.9515 0.1978 0.021 Uiso 1 1 calc R . .
C6 C 0.3773(2) 0.96774(13) 0.29208(14) 0.0146(6) Uani 1 1 d . . .
C7 C 0.6689(2) 1.03088(14) 0.39276(14) 0.0166(6) Uani 1 1 d . . .
C8 C 0.6852(3) 1.09264(14) 0.40246(15) 0.0188(7) Uani 1 1 d . . .
C9 C 0.7759(3) 1.11287(16) 0.45936(16) 0.0247(7) Uani 1 1 d . . .
H9A H 0.7866 1.1543 0.4674 0.030 Uiso 1 1 calc R . .
C10 C 0.8504(3) 1.07319(17) 0.50425(17) 0.0297(8) Uani 1 1 d . . .
H10A H 0.9112 1.0876 0.5429 0.036 Uiso 1 1 calc R . .
C11 C 0.8367(3) 1.01300(16) 0.49306(16) 0.0262(8) Uani 1 1 d . . .
H11A H 0.8897 0.9863 0.5236 0.031 Uiso 1 1 calc R . .
C12 C 0.7461(2) 0.99053(14) 0.43750(15) 0.0190(7) Uani 1 1 d . . .
C13 C 0.2827(2) 0.94778(14) 0.29962(13) 0.0152(6) Uani 1 1 d . . .
C14 C 0.2178(2) 0.99063(14) 0.30738(14) 0.0179(7) Uani 1 1 d . . .
C15 C 0.1306(3) 0.97208(15) 0.31551(15) 0.0228(7) Uani 1 1 d . . .
H15A H 0.0856 1.0008 0.3203 0.027 Uiso 1 1 calc R . .
C16 C 0.1094(3) 0.91254(16) 0.31670(16) 0.0258(8) Uani 1 1 d . . .
H16A H 0.0509 0.9004 0.3231 0.031 Uiso 1 1 calc R . .
C17 C 0.1730(3) 0.87031(15) 0.30863(15) 0.0236(7) Uani 1 1 d . . .
H17A H 0.1569 0.8294 0.3091 0.028 Uiso 1 1 calc R . .
C18 C 0.2603(2) 0.88670(14) 0.29980(14) 0.0186(7) Uani 1 1 d . . .
C19 C 0.6050(3) 1.13711(14) 0.35365(16) 0.0230(7) Uani 1 1 d . . .
H19A H 0.5600 1.1152 0.3131 0.028 Uiso 1 1 calc R . .
C20 C 0.6653(4) 1.18745(19) 0.3422(2) 0.0499(12) Uani 1 1 d . . .
H20A H 0.7177 1.1708 0.3312 0.075 Uiso 1 1 calc R . .
H20B H 0.7067 1.2114 0.3804 0.075 Uiso 1 1 calc R . .
H20C H 0.6101 1.2124 0.3077 0.075 Uiso 1 1 calc R . .
C21 C 0.5227(3) 1.16285(18) 0.37022(19) 0.0383(10) Uani 1 1 d . . .
H21A H 0.4800 1.1306 0.3745 0.057 Uiso 1 1 calc R . .
H21B H 0.4710 1.1900 0.3369 0.057 Uiso 1 1 calc R . .
H21C H 0.5640 1.1846 0.4100 0.057 Uiso 1 1 calc R . .
C22 C 0.7347(3) 0.92402(15) 0.42592(16) 0.0238(7) Uani 1 1 d . . .
H22A H 0.6621 0.9168 0.3858 0.029 Uiso 1 1 calc R . .
C23 C 0.7316(3) 0.88939(17) 0.47775(16) 0.0313(8) Uani 1 1 d . . .
H23A H 0.6670 0.9023 0.4803 0.047 Uiso 1 1 calc R . .
H23B H 0.8008 0.8968 0.5180 0.047 Uiso 1 1 calc R . .
H23C H 0.7251 0.8469 0.4682 0.047 Uiso 1 1 calc R . .
C24 C 0.8293(3) 0.90030(17) 0.41759(18) 0.0342(9) Uani 1 1 d . . .
H24A H 0.8277 0.9209 0.3825 0.051 Uiso 1 1 calc R . .
H24B H 0.8189 0.8576 0.4088 0.051 Uiso 1 1 calc R . .
H24C H 0.9018 0.9073 0.4562 0.051 Uiso 1 1 calc R . .
C25 C 0.2365(3) 1.05665(14) 0.30334(15) 0.0222(7) Uani 1 1 d . . .
H25A H 0.3138 1.0613 0.3109 0.027 Uiso 1 1 calc R . .
C26 C 0.2307(3) 1.09375(17) 0.35282(17) 0.0339(9) Uani 1 1 d . . .
H26A H 0.2811 1.0768 0.3945 0.051 Uiso 1 1 calc R . .
H26B H 0.1537 1.0937 0.3441 0.051 Uiso 1 1 calc R . .
H26C H 0.2536 1.1346 0.3516 0.051 Uiso 1 1 calc R . .
C27 C 0.1542(3) 1.08033(16) 0.23705(17) 0.0339(9) Uani 1 1 d . . .
H27A H 0.1611 1.0568 0.2061 0.051 Uiso 1 1 calc R . .
H27B H 0.1715 1.1220 0.2343 0.051 Uiso 1 1 calc R . .
H27C H 0.0773 1.0773 0.2284 0.051 Uiso 1 1 calc R . .
C28 C 0.3312(3) 0.83997(15) 0.29214(16) 0.0233(7) Uani 1 1 d . . .
H28A H 0.3557 0.8573 0.2643 0.028 Uiso 1 1 calc R . .
C29 C 0.4368(3) 0.82543(18) 0.35461(19) 0.0390(10) Uani 1 1 d . . .
H29A H 0.4783 0.8621 0.3741 0.058 Uiso 1 1 calc R . .
H29B H 0.4841 0.7984 0.3475 0.058 Uiso 1 1 calc R . .
H29C H 0.4160 0.8064 0.3825 0.058 Uiso 1 1 calc R . .
C30 C 0.2660(3) 0.78319(18) 0.2605(2) 0.0449(11) Uani 1 1 d . . .
H30A H 0.3112 0.7576 0.2503 0.067 Uiso 1 1 calc R . .
H30B H 0.1957 0.7934 0.2218 0.067 Uiso 1 1 calc R . .
H30C H 0.2492 0.7621 0.2891 0.067 Uiso 1 1 calc R . .
C31 C 0.6429(2) 0.85348(13) 0.04131(14) 0.0152(6) Uani 1 1 d . . .
C32 C 0.6101(2) 0.80928(13) 0.06789(14) 0.0160(6) Uani 1 1 d . . .
C33 C 0.6590(3) 0.75315(14) 0.08035(16) 0.0210(7) Uani 1 1 d . . .
H33A H 0.6351 0.7232 0.0977 0.025 Uiso 1 1 calc R . .
C34 C 0.7428(3) 0.74075(15) 0.06752(16) 0.0235(7) Uani 1 1 d . . .
H34A H 0.7764 0.7025 0.0763 0.028 Uiso 1 1 calc R . .
C35 C 0.7768(3) 0.78433(14) 0.04180(15) 0.0201(7) Uani 1 1 d . . .
H35A H 0.8347 0.7760 0.0335 0.024 Uiso 1 1 calc R . .
C36 C 0.7269(2) 0.84032(13) 0.02792(14) 0.0148(6) Uani 1 1 d . . .
C37 C 0.5224(3) 0.82248(13) 0.08390(15) 0.0168(6) Uani 1 1 d . . .
C38 C 0.5547(3) 0.83586(14) 0.14623(15) 0.0225(7) Uani 1 1 d . C .
C39 C 0.4717(3) 0.84934(16) 0.15953(18) 0.0328(9) Uani 1 1 d . . .
H39A H 0.4924 0.8582 0.2015 0.039 Uiso 1 1 calc R . .
C40 C 0.3603(3) 0.85005(17) 0.1128(2) 0.0384(10) Uani 1 1 d . . .
H40A H 0.3050 0.8599 0.1227 0.046 Uiso 1 1 calc R . .
C41 C 0.3283(3) 0.83657(16) 0.0519(2) 0.0322(9) Uani 1 1 d . . .
H41A H 0.2510 0.8368 0.0201 0.039 Uiso 1 1 calc R . .
C42 C 0.4087(3) 0.82249(14) 0.03629(16) 0.0216(7) Uani 1 1 d . . .
C43 C 0.7600(2) 0.88712(13) -0.00225(14) 0.0158(6) Uani 1 1 d . . .
C44 C 0.8316(2) 0.93400(14) 0.03407(14) 0.0167(6) Uani 1 1 d . . .
C45 C 0.8557(3) 0.97856(15) 0.00439(16) 0.0233(7) Uani 1 1 d . . .
H45A H 0.9028 1.0106 0.0284 0.028 Uiso 1 1 calc R . .
C46 C 0.8121(3) 0.97684(15) -0.05973(16) 0.0224(7) Uani 1 1 d . . .
H46A H 0.8292 1.0077 -0.0794 0.027 Uiso 1 1 calc R . .
C47 C 0.7439(3) 0.93039(15) -0.09527(15) 0.0221(7) Uani 1 1 d . . .
H47A H 0.7155 0.9294 -0.1392 0.027 Uiso 1 1 calc R . .
C48 C 0.7162(2) 0.88500(14) -0.06768(14) 0.0166(6) Uani 1 1 d . . .
C49 C 0.6778(3) 0.83652(17) 0.19884(16) 0.0348(9) Uani 1 1 d . . .
H49A H 0.7247 0.8157 0.1866 0.042 Uiso 0.54 1 d P A 1
H49B H 0.7139 0.8283 0.1750 0.042 Uiso 0.46 1 d P B 2
C50 C 0.7210(4) 0.8972(2) 0.2221(3) 0.0617(14) Uani 1 1 d . C .
H50A H 0.7077 0.9224 0.1868 0.093 Uiso 1 1 calc R . .
H50B H 0.8016 0.8953 0.2529 0.093 Uiso 1 1 calc R . .
H50C H 0.6820 0.9140 0.2419 0.093 Uiso 1 1 calc R . .
C51 C 0.6828(10) 0.8058(5) 0.2585(5) 0.056(3) Uani 0.54 1 d P C 1
H51A H 0.7613 0.7999 0.2918 0.084 Uiso 0.54 1 calc PR C 1
H51B H 0.6444 0.7674 0.2461 0.084 Uiso 0.54 1 calc PR C 1
H51C H 0.6458 0.8315 0.2741 0.084 Uiso 0.54 1 calc PR C 1
C51A C 0.7185(13) 0.7861(6) 0.2421(7) 0.069(4) Uani 0.46 1 d P C 2
H51D H 0.7071 0.7493 0.2185 0.103 Uiso 0.46 1 calc PR C 2
H51E H 0.6771 0.7839 0.2640 0.103 Uiso 0.46 1 calc PR C 2
H51F H 0.7986 0.7912 0.2729 0.103 Uiso 0.46 1 calc PR C 2
C52 C 0.3701(3) 0.80573(15) -0.03103(16) 0.0260(8) Uani 1 1 d . . .
H52A H 0.4382 0.7992 -0.0338 0.031 Uiso 1 1 calc R . .
C53 C 0.2998(3) 0.85455(19) -0.0778(2) 0.0448(11) Uani 1 1 d . . .
H53A H 0.3409 0.8922 -0.0645 0.067 Uiso 1 1 calc R . .
H53B H 0.2286 0.8587 -0.0793 0.067 Uiso 1 1 calc R . .
H53C H 0.2850 0.8440 -0.1196 0.067 Uiso 1 1 calc R . .
C54 C 0.3035(3) 0.74770(16) -0.04896(19) 0.0380(10) Uani 1 1 d . . .
H54A H 0.3521 0.7155 -0.0221 0.057 Uiso 1 1 calc R . .
H54B H 0.2765 0.7383 -0.0930 0.057 Uiso 1 1 calc R . .
H54C H 0.2394 0.7521 -0.0433 0.057 Uiso 1 1 calc R . .
C55 C 0.8870(3) 0.93537(15) 0.10559(15) 0.0209(7) Uani 1 1 d . . .
H55A H 0.8581 0.9007 0.1181 0.025 Uiso 1 1 calc R . .
C56 C 0.8585(3) 0.99144(17) 0.12838(18) 0.0327(9) Uani 1 1 d . . .
H56A H 0.7770 0.9943 0.1090 0.049 Uiso 1 1 calc R . .
H56B H 0.8859 1.0262 0.1166 0.049 Uiso 1 1 calc R . .
H56C H 0.8943 0.9900 0.1742 0.049 Uiso 1 1 calc R . .
C57 C 1.0148(3) 0.92837(19) 0.13760(17) 0.0353(9) Uani 1 1 d . . .
H57A H 1.0487 0.9281 0.1833 0.053 Uiso 1 1 calc R . .
H57B H 1.0452 0.9616 0.1257 0.053 Uiso 1 1 calc R . .
H57C H 1.0319 0.8910 0.1242 0.053 Uiso 1 1 calc R . .
C58 C 0.5312(4) 0.85586(19) -0.1635(2) 0.0604(15) Uani 1 1 d . . .
H58A H 0.4852 0.8216 -0.1870 0.091 Uiso 1 1 calc R . .
H58B H 0.5468 0.8799 -0.1908 0.091 Uiso 1 1 calc R . .
H58C H 0.4907 0.8799 -0.1489 0.091 Uiso 1 1 calc R . .
C59 C 0.6401(3) 0.83456(15) -0.10780(15) 0.0228(7) Uani 1 1 d . . .
H59A H 0.6203 0.8114 -0.0806 0.027 Uiso 1 1 calc R . .
C60 C 0.7009(4) 0.7927(2) -0.1271(3) 0.0690(17) Uani 1 1 d . . .
H60A H 0.6546 0.7574 -0.1467 0.103 Uiso 1 1 calc R . .
H60B H 0.7722 0.7809 -0.0900 0.103 Uiso 1 1 calc R . .
H60C H 0.7153 0.8126 -0.1572 0.103 Uiso 1 1 calc R . .
C61 C 0.0114(3) 0.7458(2) 0.4211(2) 0.0424(11) Uani 1 1 d . . .
C62 C -0.0063(3) 0.6908(2) 0.3962(2) 0.0470(11) Uani 1 1 d . . .
H62A H -0.0196 0.6854 0.3551 0.056 Uiso 1 1 calc R . .
C63 C -0.0051(3) 0.64275(19) 0.43008(19) 0.0376(9) Uani 1 1 d . . .
H63A H -0.0186 0.6044 0.4116 0.045 Uiso 1 1 calc R . .
C64 C 0.0151(3) 0.64817(18) 0.48989(19) 0.0342(9) Uani 1 1 d . . .
H64A H 0.0161 0.6140 0.5125 0.041 Uiso 1 1 calc R . .
C65 C 0.0339(3) 0.70388(19) 0.5171(2) 0.0392(10) Uani 1 1 d . . .
H65A H 0.0490 0.7086 0.5586 0.047 Uiso 1 1 calc R . .
C66 C 0.0301(3) 0.75382(18) 0.4812(2) 0.0445(12) Uani 1 1 d . . .
H66A H 0.0404 0.7927 0.4982 0.053 Uiso 1 1 calc R . .
C67 C 0.0130(4) 0.7985(2) 0.3830(2) 0.0563(12) Uani 1 1 d . . .
H67A H -0.0034 0.7846 0.3418 0.084 Uiso 1 1 calc R . .
H67B H 0.0872 0.8171 0.4054 0.084 Uiso 1 1 calc R . .
H67C H -0.0438 0.8275 0.3775 0.084 Uiso 1 1 calc R . .
C68 C 0.0538(3) 0.65805(19) 0.2054(2) 0.0385(10) Uani 1 1 d . . .
C69 C 0.0295(3) 0.6616(2) 0.1439(2) 0.0487(12) Uani 1 1 d . . .
H69A H -0.0078 0.6956 0.1191 0.058 Uiso 1 1 calc R . .
C70 C 0.0594(4) 0.6165(3) 0.1194(2) 0.0572(14) Uani 1 1 d . . .
H70A H 0.0408 0.6189 0.0770 0.069 Uiso 1 1 calc R . .
C71 C 0.1158(4) 0.5675(3) 0.1545(3) 0.0681(18) Uani 1 1 d . . .
H71A H 0.1367 0.5364 0.1369 0.082 Uiso 1 1 calc R . .
C72 C 0.1413(4) 0.5643(2) 0.2157(3) 0.0629(15) Uani 1 1 d . . .
H72A H 0.1808 0.5310 0.2409 0.075 Uiso 1 1 calc R . .
C73 C 0.1096(3) 0.6093(2) 0.24010(19) 0.0442(11) Uani 1 1 d . . .
H73A H 0.1270 0.6065 0.2823 0.053 Uiso 1 1 calc R . .
C74 C 0.0154(4) 0.7067(2) 0.2319(3) 0.0720(17) Uani 1 1 d . . .
H74A H 0.0698 0.7111 0.2770 0.108 Uiso 1 1 calc R . .
H74B H -0.0581 0.6962 0.2255 0.108 Uiso 1 1 calc R . .
H74C H 0.0095 0.7441 0.2104 0.108 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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'
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
Zn1 I1 Zn1 84.595(12) 3_676 .
Zn2 I2 Zn2 84.364(13) 3_675 .
C1 Zn1 I1 131.06(9) . 3_676
C1 Zn1 I1 133.45(9) . .
I1 Zn1 I1 95.405(12) 3_676 .
C31 Zn2 I2 132.03(9) . 3_675
C31 Zn2 I2 132.30(9) . .
I2 Zn2 I2 95.636(13) 3_675 .
C6 C1 C2 118.6(3) . .
C6 C1 Zn1 121.0(2) . .
C2 C1 Zn1 120.4(2) . .
C3 C2 C1 120.7(3) . .
C3 C2 C7 122.1(3) . .
C1 C2 C7 117.2(3) . .
C4 C3 C2 120.2(3) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 120.1(3) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 119.9(3) . .
C5 C6 C13 120.4(3) . .
C1 C6 C13 119.7(3) . .
C12 C7 C8 120.8(3) . .
C12 C7 C2 119.2(3) . .
C8 C7 C2 120.0(3) . .
C9 C8 C7 118.4(3) . .
C9 C8 C19 119.8(3) . .
C7 C8 C19 121.7(3) . .
C10 C9 C8 120.8(3) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C11 C10 C9 120.3(3) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 121.1(3) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C11 C12 C7 118.5(3) . .
C11 C12 C22 119.8(3) . .
C7 C12 C22 121.7(3) . .
C14 C13 C18 120.7(3) . .
C14 C13 C6 119.0(3) . .
C18 C13 C6 120.3(3) . .
C15 C14 C13 119.1(3) . .
C15 C14 C25 119.6(3) . .
C13 C14 C25 121.2(3) . .
C16 C15 C14 120.5(3) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C17 120.3(3) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C18 121.3(3) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C17 C18 C13 118.1(3) . .
C17 C18 C28 121.0(3) . .
C13 C18 C28 120.9(3) . .
C8 C19 C21 112.3(3) . .
C8 C19 C20 113.0(3) . .
C21 C19 C20 109.6(3) . .
C8 C19 H19A 107.2 . .
C21 C19 H19A 107.2 . .
C20 C19 H19A 107.2 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C12 C22 C23 112.9(3) . .
C12 C22 C24 110.9(3) . .
C23 C22 C24 109.9(3) . .
C12 C22 H22A 107.6 . .
C23 C22 H22A 107.6 . .
C24 C22 H22A 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C14 C25 C26 113.5(3) . .
C14 C25 C27 110.6(3) . .
C26 C25 C27 110.8(3) . .
C14 C25 H25A 107.2 . .
C26 C25 H25A 107.2 . .
C27 C25 H25A 107.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C18 111.5(3) . .
C29 C28 C30 110.4(3) . .
C18 C28 C30 113.0(3) . .
C29 C28 H28A 107.2 . .
C18 C28 H28A 107.2 . .
C30 C28 H28A 107.2 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C36 118.7(3) . .
C32 C31 Zn2 120.7(2) . .
C36 C31 Zn2 120.6(2) . .
C33 C32 C31 120.6(3) . .
C33 C32 C37 119.6(3) . .
C31 C32 C37 119.9(3) . .
C34 C33 C32 120.3(3) . .
C34 C33 H33A 119.9 . .
C32 C33 H33A 119.9 . .
C35 C34 C33 119.7(3) . .
C35 C34 H34A 120.2 . .
C33 C34 H34A 120.2 . .
C34 C35 C36 120.6(3) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C36 C31 120.1(3) . .
C35 C36 C43 121.0(3) . .
C31 C36 C43 118.8(3) . .
C42 C37 C38 120.4(3) . .
C42 C37 C32 119.7(3) . .
C38 C37 C32 119.9(3) . .
C39 C38 C37 118.7(3) . .
C39 C38 C49 119.8(3) . .
C37 C38 C49 121.5(3) . .
C40 C39 C38 121.0(3) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C39 C40 C41 120.5(3) . .
C39 C40 H40A 119.8 . .
C41 C40 H40A 119.8 . .
C40 C41 C42 120.6(3) . .
C40 C41 H41A 119.7 . .
C42 C41 H41A 119.7 . .
C41 C42 C37 118.8(3) . .
C41 C42 C52 119.1(3) . .
C37 C42 C52 122.0(3) . .
C44 C43 C48 120.2(3) . .
C44 C43 C36 120.3(3) . .
C48 C43 C36 119.5(3) . .
C45 C44 C43 119.1(3) . .
C45 C44 C55 119.3(3) . .
C43 C44 C55 121.5(3) . .
C46 C45 C44 120.8(3) . .
C46 C45 H45A 119.6 . .
C44 C45 H45A 119.6 . .
C47 C46 C45 120.3(3) . .
C47 C46 H46A 119.9 . .
C45 C46 H46A 119.9 . .
C46 C47 C48 121.0(3) . .
C46 C47 H47A 119.5 . .
C48 C47 H47A 119.5 . .
C47 C48 C43 118.6(3) . .
C47 C48 C59 120.1(3) . .
C43 C48 C59 121.3(3) . .
C51A C49 C50 120.3(7) . .
C51A C49 C38 117.2(7) . .
C50 C49 C38 113.0(3) . .
C51A C49 C51 34.0(6) . .
C50 C49 C51 102.8(5) . .
C38 C49 C51 106.1(5) . .
C51A C49 H49A 77.9 . .
C50 C49 H49A 111.3 . .
C38 C49 H49A 111.5 . .
C51 C49 H49A 111.7 . .
C51A C49 H49B 100.1 . .
C50 C49 H49B 100.4 . .
C38 C49 H49B 100.5 . .
C51 C49 H49B 133.9 . .
H49A C49 H49B 22.2 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
C49 C51A H49A 37.1 . .
C49 C51A H51D 109.5 . .
C49 C51A H51E 109.5 . .
H51D C51A H51E 109.5 . .
C49 C51A H51F 109.5 . .
H51D C51A H51F 109.5 . .
H51E C51A H51F 109.5 . .
C42 C52 C53 112.4(3) . .
C42 C52 C54 110.4(3) . .
C53 C52 C54 109.9(3) . .
C42 C52 H52A 108.0 . .
C53 C52 H52A 108.0 . .
C54 C52 H52A 108.0 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C44 112.3(3) . .
C56 C55 C57 110.5(3) . .
C44 C55 C57 110.5(3) . .
C56 C55 H55A 107.8 . .
C44 C55 H55A 107.8 . .
C57 C55 H55A 107.8 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C59 C58 H58A 109.5 . .
C59 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C59 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C58 111.8(4) . .
C60 C59 C48 111.2(3) . .
C58 C59 C48 113.1(3) . .
C60 C59 H59A 106.8 . .
C58 C59 H59A 106.8 . .
C48 C59 H59A 106.8 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C66 120.1(4) . .
C62 C61 C67 119.0(4) . .
C66 C61 C67 120.8(4) . .
C61 C62 C63 120.1(4) . .
C61 C62 H62A 120.0 . .
C63 C62 H62A 120.0 . .
C62 C63 C64 122.0(4) . .
C62 C63 H63A 119.0 . .
C64 C63 H63A 119.0 . .
C63 C64 C65 119.5(4) . .
C63 C64 H64A 120.3 . .
C65 C64 H64A 120.3 . .
C64 C65 C66 118.3(4) . .
C64 C65 H65A 120.8 . .
C66 C65 H65A 120.8 . .
C61 C66 C65 119.9(4) . .
C61 C66 H66A 120.0 . .
C65 C66 H66A 120.0 . .
C61 C67 H67A 109.5 . .
C61 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C61 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C73 C68 C69 118.5(4) . .
C73 C68 C74 121.5(4) . .
C69 C68 C74 120.0(5) . .
C70 C69 C68 119.8(5) . .
C70 C69 H69A 120.1 . .
C68 C69 H69A 120.1 . .
C69 C70 C71 121.6(5) . .
C69 C70 H70A 119.2 . .
C71 C70 H70A 119.2 . .
C70 C71 C72 118.6(5) . .
C70 C71 H71A 120.7 . .
C72 C71 H71A 120.7 . .
C73 C72 C71 119.8(5) . .
C73 C72 H72A 120.1 . .
C71 C72 H72A 120.1 . .
C68 C73 C72 121.7(4) . .
C68 C73 H73A 119.2 . .
C72 C73 H73A 119.2 . .
C68 C74 H74A 109.5 . .
C68 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C68 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Zn1 2.6187(4) 3_676
I1 Zn1 2.6244(4) .
I2 Zn2 2.6185(4) 3_675
I2 Zn2 2.6240(4) .
Zn1 C1 1.961(3) .
Zn1 I1 2.6187(4) 3_676
Zn2 C31 1.954(3) .
Zn2 I2 2.6185(4) 3_675
C1 C6 1.407(4) .
C1 C2 1.411(4) .
C2 C3 1.391(4) .
C2 C7 1.498(4) .
C3 C4 1.384(5) .
C3 H3A 0.9500 .
C4 C5 1.389(4) .
C4 H4A 0.9500 .
C5 C6 1.399(4) .
C5 H5A 0.9500 .
C6 C13 1.497(4) .
C7 C12 1.408(4) .
C7 C8 1.410(4) .
C8 C9 1.398(4) .
C8 C19 1.523(5) .
C9 C10 1.386(5) .
C9 H9A 0.9500 .
C10 C11 1.377(5) .
C10 H10A 0.9500 .
C11 C12 1.397(4) .
C11 H11A 0.9500 .
C12 C22 1.518(5) .
C13 C14 1.404(4) .
C13 C18 1.411(4) .
C14 C15 1.397(4) .
C14 C25 1.522(4) .
C15 C16 1.377(5) .
C15 H15A 0.9500 .
C16 C17 1.385(5) .
C16 H16A 0.9500 .
C17 C18 1.396(4) .
C17 H17A 0.9500 .
C18 C28 1.523(4) .
C19 C21 1.523(5) .
C19 C20 1.525(5) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.528(5) .
C22 C24 1.536(5) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.526(5) .
C25 C27 1.536(5) .
C25 H25A 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.522(5) .
C28 C30 1.530(5) .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.398(4) .
C31 C36 1.407(4) .
C32 C33 1.393(4) .
C32 C37 1.501(4) .
C33 C34 1.391(4) .
C33 H33A 0.9500 .
C34 C35 1.384(4) .
C34 H34A 0.9500 .
C35 C36 1.395(4) .
C35 H35A 0.9500 .
C36 C43 1.501(4) .
C37 C42 1.403(4) .
C37 C38 1.407(4) .
C38 C39 1.393(5) .
C38 C49 1.527(5) .
C39 C40 1.376(6) .
C39 H39A 0.9500 .
C40 C41 1.376(5) .
C40 H40A 0.9500 .
C41 C42 1.401(5) .
C41 H41A 0.9500 .
C42 C52 1.519(5) .
C43 C44 1.411(4) .
C43 C48 1.413(4) .
C44 C45 1.388(4) .
C44 C55 1.530(4) .
C45 C46 1.383(5) .
C45 H45A 0.9500 .
C46 C47 1.382(5) .
C46 H46A 0.9500 .
C47 C48 1.394(4) .
C47 H47A 0.9500 .
C48 C59 1.521(4) .
C49 C51A 1.463(14) .
C49 C50 1.485(6) .
C49 C51 1.608(10) .
C49 H49A 0.9750 .
C49 H49B 0.9754 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51A H49A 1.5791 .
C51A H51D 0.9800 .
C51A H51E 0.9800 .
C51A H51F 0.9800 .
C52 C53 1.530(5) .
C52 C54 1.530(5) .
C52 H52A 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.520(5) .
C55 C57 1.537(5) .
C55 H55A 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.508(5) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.505(5) .
C59 H59A 1.0000 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.350(6) .
C61 C66 1.391(6) .
C61 C67 1.527(6) .
C62 C63 1.367(6) .
C62 H62A 0.9500 .
C63 C64 1.371(5) .
C63 H63A 0.9500 .
C64 C65 1.385(6) .
C64 H64A 0.9500 .
C65 C66 1.421(6) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C73 1.365(6) .
C68 C69 1.389(6) .
C68 C74 1.513(6) .
C69 C70 1.359(7) .
C69 H69A 0.9500 .
C70 C71 1.374(8) .
C70 H70A 0.9500 .
C71 C72 1.376(8) .
C71 H71A 0.9500 .
C72 C73 1.367(7) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
