#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111812.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_7111812
loop_
_publ_author_name
'S. Gondzik'
'S. Schulz'
'D. Blaser'
'C. Wolper'
_publ_section_title
;
 Reaction of L2Zn2 with Ph2E2 -- synthesis of LZnEPh and reactions with
 oxygen and H-acidic substrates
;
_journal_name_full               Chem.Commun.
_journal_page_first              1189
_journal_paper_doi               10.1039/c3cc48677j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C58 H68 N4 O4 Te2 Zn2, 2(C6 H5 F)'
_chemical_formula_sum            'C70 H78 F2 N4 O4 Te2 Zn2'
_chemical_formula_weight         1463.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.5790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3389(3)
_cell_length_b                   15.5903(4)
_cell_length_c                   17.8480(5)
_cell_measurement_reflns_used    36523
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.21
_cell_volume                     3273.04(15)
_computing_cell_refinement       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL Vers. 2008/4'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013/4)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013/4)'
_computing_structure_solution    'BRUKER D8 KAPPA APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      180(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
; 
 Bruker D8 KAPPA series II with APEX II area detector system
;
_diffrn_measurement_method
;
 Data collection strategy APEX 2/COSMO
;
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73231
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.584
_diffrn_reflns_theta_min         1.731
_diffrn_source                   'sealed X-RAY tube'
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 BRUKER AXS SMART APEX 2 Vers. 3.0-2009
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+2.2306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9026
_reflns_number_total             10619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc48677j.txt
_cod_data_source_block           sg_530m
_cod_original_cell_volume        3273.03(15)
_cod_database_code               7111812
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.765
_shelx_estimated_absorpt_t_max   0.789
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.38133(2) 1.03514(2) 0.40047(2) 0.02042(3) Uani 1 1 d . . . . .
Zn1 Zn 0.34538(2) 0.93233(2) 0.55497(2) 0.02017(5) Uani 1 1 d . . . . .
N1 N 0.30552(12) 0.94289(9) 0.65299(8) 0.0197(2) Uani 1 1 d . . . . .
N2 N 0.21685(11) 0.86162(9) 0.49564(8) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.35164(12) 1.03803(8) 0.49617(8) 0.0279(3) Uani 1 1 d . . . . .
O2 O 0.49968(10) 0.88704(8) 0.57747(8) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.22221(13) 0.89718(11) 0.66525(9) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.15269(14) 0.84055(11) 0.60956(10) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.1037 0.8056 0.6286 0.026 Uiso 1 1 d R U . . .
C3 C 0.14510(14) 0.82805(11) 0.53021(10) 0.0214(3) Uani 1 1 d . . . . .
C4 C 0.19624(16) 0.90651(13) 0.74232(10) 0.0278(3) Uani 1 1 d . . . . .
H4A H 0.2634 0.8905 0.7857 0.042 Uiso 1 1 d R U . . .
H4B H 0.1326 0.8689 0.7424 0.042 Uiso 1 1 d R U . . .
H4C H 0.1759 0.9662 0.7489 0.042 Uiso 1 1 d R U . . .
C5 C 0.04879(17) 0.77221(13) 0.48219(11) 0.0321(4) Uani 1 1 d . . . . .
H5A H 0.0005 0.8055 0.4381 0.048 Uiso 1 1 d R U . . .
H5B H 0.0035 0.7523 0.5154 0.048 Uiso 1 1 d R U . . .
H5C H 0.0800 0.7226 0.4620 0.048 Uiso 1 1 d R U . . .
C6 C 0.37320(14) 0.99946(11) 0.71171(9) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.34734(15) 1.08719(11) 0.70816(10) 0.0258(3) Uani 1 1 d . . . . .
C8 C 0.41862(17) 1.14237(12) 0.76252(11) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.4005 1.2017 0.7609 0.037 Uiso 1 1 d R U . . .
C9 C 0.51596(17) 1.11282(13) 0.81927(11) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.54000(16) 1.02580(12) 0.82128(10) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.6059 1.0048 0.8598 0.033 Uiso 1 1 d R U . . .
C11 C 0.47032(15) 0.96805(11) 0.76838(10) 0.0224(3) Uani 1 1 d . . . . .
C12 C 0.24473(19) 1.12127(14) 0.64625(13) 0.0395(5) Uani 1 1 d . . . . .
H12A H 0.2412 1.1837 0.6514 0.059 Uiso 1 1 d R U . . .
H12B H 0.1759 1.0954 0.6529 0.059 Uiso 1 1 d R U . . .
H12C H 0.2502 1.1069 0.5941 0.059 Uiso 1 1 d R U . . .
C13 C 0.5913(2) 1.17534(15) 0.87657(13) 0.0418(5) Uani 1 1 d . . . . .
H13A H 0.6400 1.1439 0.9218 0.063 Uiso 1 1 d R U . . .
H13B H 0.5440 1.2161 0.8944 0.063 Uiso 1 1 d R U . . .
H13C H 0.6389 1.2065 0.8506 0.063 Uiso 1 1 d R U . . .
C14 C 0.49933(16) 0.87382(12) 0.77137(11) 0.0283(3) Uani 1 1 d . . . . .
H14A H 0.4403 0.8408 0.7849 0.042 Uiso 1 1 d R U . . .
H14B H 0.5728 0.8641 0.8112 0.042 Uiso 1 1 d R U . . .
H14C H 0.5038 0.8553 0.7199 0.042 Uiso 1 1 d R U . . .
C15 C 0.18952(14) 0.86534(11) 0.41203(9) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.11203(14) 0.92751(11) 0.37104(10) 0.0227(3) Uani 1 1 d . . . . .
C17 C 0.09235(15) 0.93544(12) 0.29000(10) 0.0261(3) Uani 1 1 d . . . . .
H17 H 0.0378 0.9759 0.2616 0.031 Uiso 1 1 d R U . . .
C18 C 0.15000(16) 0.88596(12) 0.24964(10) 0.0268(3) Uani 1 1 d . . . . .
C19 C 0.22856(16) 0.82660(12) 0.29220(10) 0.0279(3) Uani 1 1 d . . . . .
H19 H 0.2690 0.7925 0.2655 0.033 Uiso 1 1 d R U . . .
C20 C 0.25009(15) 0.81536(11) 0.37298(10) 0.0248(3) Uani 1 1 d . . . . .
C21 C 0.05557(16) 0.98760(13) 0.41390(11) 0.0302(4) Uani 1 1 d . . . . .
H21A H 0.0116 1.0307 0.3772 0.045 Uiso 1 1 d R U . . .
H21B H 0.1137 1.0162 0.4564 0.045 Uiso 1 1 d R U . . .
H21C H 0.0046 0.9550 0.4361 0.045 Uiso 1 1 d R U . . .
C22 C 0.1293(2) 0.89811(15) 0.16275(11) 0.0389(5) Uani 1 1 d . . . . .
H22A H 0.0551 0.9253 0.1397 0.058 Uiso 1 1 d R U . . .
H22B H 0.1303 0.8422 0.1379 0.058 Uiso 1 1 d R U . . .
H22C H 0.1890 0.9347 0.1541 0.058 Uiso 1 1 d R U . . .
C23 C 0.3382(2) 0.75291(15) 0.41816(12) 0.0391(5) Uani 1 1 d . . . . .
H23A H 0.3966 0.7836 0.4590 0.059 Uiso 1 1 d R U . . .
H23B H 0.3734 0.7246 0.3823 0.059 Uiso 1 1 d R U . . .
H23C H 0.3022 0.7097 0.4427 0.059 Uiso 1 1 d R U . . .
C24 C 0.25490(14) 1.12305(12) 0.34000(11) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.21088(17) 1.11711(13) 0.25888(11) 0.0321(4) Uani 1 1 d . . . . .
H25 H 0.2384 1.0747 0.2309 0.038 Uiso 1 1 d R U . . .
C26 C 0.12597(19) 1.17388(16) 0.21882(13) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.0945 1.1696 0.1634 0.051 Uiso 1 1 d R U . . .
C27 C 0.0877(2) 1.23579(17) 0.25894(16) 0.0475(6) Uani 1 1 d . . . . .
H27 H 0.0305 1.2748 0.2312 0.057 Uiso 1 1 d R U . . .
C28 C 0.1323(2) 1.24170(17) 0.33971(17) 0.0515(6) Uani 1 1 d . . . . .
H28 H 0.1061 1.2852 0.3673 0.062 Uiso 1 1 d R U . . .
C29 C 0.2151(2) 1.18429(15) 0.38087(14) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.2440 1.1872 0.4365 0.049 Uiso 1 1 d R U . . .
F1 F 0.1553(6) 0.5572(5) 0.4303(4) 0.130(2) Uiso 0.5 1 d . . P A 1
C31 C 0.2169(4) 0.4922(2) 0.4555(3) 0.0623(15) Uiso 0.5 1 d G . P A 1
C32 C 0.3187(4) 0.4716(3) 0.4415(3) 0.0588(14) Uiso 0.5 1 d G . P A 1
C33 C 0.3773(3) 0.3977(3) 0.4741(3) 0.0566(13) Uiso 0.5 1 d G . P A 1
C34 C 0.3341(3) 0.3445(2) 0.5206(3) 0.0491(12) Uiso 0.5 1 d G . P A 1
C35 C 0.2323(4) 0.3650(3) 0.5346(2) 0.0460(13) Uiso 0.5 1 d G . P A 1
C36 C 0.1737(3) 0.4389(3) 0.5020(3) 0.0545(14) Uiso 0.5 1 d G . P A 1
H32 H 0.3483 0.5080 0.4097 0.065 Uiso 0.5 1 d R U P A 1
H33 H 0.4468 0.3837 0.4645 0.065 Uiso 0.5 1 d R U P A 1
H34 H 0.3741 0.2940 0.5429 0.065 Uiso 0.5 1 d R U P A 1
H35 H 0.2027 0.3286 0.5664 0.065 Uiso 0.5 1 d R U P A 1
H36 H 0.1042 0.4529 0.5116 0.065 Uiso 0.5 1 d R U P A 1
F1A F 0.1009(6) 0.5504(4) 0.4621(4) 0.121(2) Uiso 0.5 1 d . . P B 2
C31A C 0.1815(4) 0.4890(2) 0.4752(3) 0.0493(12) Uiso 0.5 1 d G . P B 2
C32A C 0.1728(3) 0.4163(3) 0.5180(3) 0.0466(12) Uiso 0.5 1 d G . P B 2
C33A C 0.2559(4) 0.3530(2) 0.5317(3) 0.0570(17) Uiso 0.5 1 d G . P B 2
C34A C 0.3476(4) 0.3625(3) 0.5025(3) 0.0707(19) Uiso 0.5 1 d G . P B 2
C35A C 0.3563(4) 0.4353(4) 0.4597(3) 0.0743(18) Uiso 0.5 1 d G . P B 2
C36A C 0.2733(5) 0.4985(3) 0.4460(3) 0.0664(16) Uiso 0.5 1 d G . P B 2
H32A H 0.1101 0.4098 0.5380 0.080 Uiso 0.5 1 d R U P B 2
H33A H 0.2499 0.3033 0.5610 0.080 Uiso 0.5 1 d R U P B 2
H34A H 0.4044 0.3193 0.5118 0.080 Uiso 0.5 1 d R U P B 2
H35A H 0.4190 0.4418 0.4397 0.080 Uiso 0.5 1 d R U P B 2
H36A H 0.2792 0.5483 0.4167 0.080 Uiso 0.5 1 d R U P B 2
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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 Te1 O2 98.79(6) . 3_676
O1 Te1 C24 97.71(7) . .
O2 Te1 C24 95.70(6) 3_676 .
O2 Zn1 N2 119.14(6) . .
O2 Zn1 N1 109.75(6) . .
N2 Zn1 N1 98.58(6) . .
O2 Zn1 O1 102.67(6) . .
N2 Zn1 O1 109.80(6) . .
N1 Zn1 O1 117.78(6) . .
C1 N1 C6 121.48(14) . .
C1 N1 Zn1 121.27(11) . .
C6 N1 Zn1 117.20(10) . .
C3 N2 C15 121.37(14) . .
C3 N2 Zn1 120.96(11) . .
C15 N2 Zn1 116.04(10) . .
Te1 O1 Zn1 121.46(7) . .
Te1 O2 Zn1 117.85(7) 3_676 .
N1 C1 C2 123.96(14) . .
N1 C1 C4 119.22(15) . .
C2 C1 C4 116.81(14) . .
C3 C2 C1 129.71(15) . .
N2 C3 C2 124.21(15) . .
N2 C3 C5 118.86(15) . .
C2 C3 C5 116.93(15) . .
C7 C6 C11 120.44(15) . .
C7 C6 N1 119.61(15) . .
C11 C6 N1 119.73(15) . .
C8 C7 C6 118.95(16) . .
C8 C7 C12 120.54(17) . .
C6 C7 C12 120.50(16) . .
C7 C8 C9 121.74(17) . .
C10 C9 C8 118.18(17) . .
C10 C9 C13 122.01(18) . .
C8 C9 C13 119.81(19) . .
C9 C10 C11 122.00(17) . .
C10 C11 C6 118.67(16) . .
C10 C11 C14 120.84(16) . .
C6 C11 C14 120.49(15) . .
C20 C15 C16 120.44(15) . .
C20 C15 N2 120.24(15) . .
C16 C15 N2 118.80(15) . .
C17 C16 C15 118.61(16) . .
C17 C16 C21 120.52(16) . .
C15 C16 C21 120.80(15) . .
C18 C17 C16 122.09(17) . .
C19 C18 C17 117.94(16) . .
C19 C18 C22 121.36(18) . .
C17 C18 C22 120.68(18) . .
C18 C19 C20 122.16(17) . .
C19 C20 C15 118.68(16) . .
C19 C20 C23 121.17(17) . .
C15 C20 C23 120.13(16) . .
C29 C24 C25 120.56(18) . .
C29 C24 Te1 120.35(14) . .
C25 C24 Te1 119.08(14) . .
C24 C25 C26 119.3(2) . .
C27 C26 C25 120.3(2) . .
C26 C27 C28 120.1(2) . .
C27 C28 C29 120.4(2) . .
C24 C29 C28 119.3(2) . .
F1 C31 C32 126.9(5) . .
F1 C31 C36 113.1(5) . .
C32 C31 C36 120.0 . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C31 120.0 . .
F1A C31A C32A 119.9(5) . .
F1A C31A C36A 120.1(5) . .
C32A C31A C36A 120.0 . .
C33A C32A C31A 120.0 . .
C32A C33A C34A 120.0 . .
C35A C34A C33A 120.0 . .
C34A C35A C36A 120.0 . .
C35A C36A C31A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 O1 1.8524(13) .
Te1 O2 1.8529(12) 3_676
Te1 C24 2.1118(17) .
Zn1 O2 1.9553(13) .
Zn1 N2 1.9589(14) .
Zn1 N1 1.9620(14) .
Zn1 O1 1.9678(13) .
N1 C1 1.322(2) .
N1 C6 1.430(2) .
N2 C3 1.330(2) .
N2 C15 1.428(2) .
O2 Te1 1.8529(12) 3_676
C1 C2 1.410(2) .
C1 C4 1.511(2) .
C2 C3 1.404(2) .
C3 C5 1.513(2) .
C6 C7 1.402(2) .
C6 C11 1.402(2) .
C7 C8 1.393(2) .
C7 C12 1.504(3) .
C8 C9 1.395(3) .
C9 C10 1.387(3) .
C9 C13 1.512(3) .
C10 C11 1.397(2) .
C11 C14 1.509(2) .
C15 C20 1.402(2) .
C15 C16 1.402(2) .
C16 C17 1.398(2) .
C16 C21 1.507(2) .
C17 C18 1.389(3) .
C18 C19 1.389(3) .
C18 C22 1.506(2) .
C19 C20 1.396(2) .
C20 C23 1.500(3) .
C24 C29 1.379(3) .
C24 C25 1.387(3) .
C25 C26 1.393(3) .
C26 C27 1.368(4) .
C27 C28 1.382(4) .
C28 C29 1.390(3) .
F1 C31 1.266(8) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
F1A C31A 1.348(7) .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
