#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:02:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111123.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_4111123
loop_
_publ_author_name
'Logan E. Garner'
'Hongping Zhu'
'Mark L. Hlavinka'
'John R. Hagadorn'
'Eugene Y.-X. Chen'
_publ_section_title
;
 Cationic Zinc Enolates as Highly Active Catalysts for Acrylate
 Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14822
_journal_page_last               14823
_journal_paper_doi               10.1021/ja066401h
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C59.35 H60.15 B F15 N4 O3 Zn2'
_chemical_formula_weight         1304.01
_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                109.117(2)
_cell_angle_beta                 113.3840(10)
_cell_angle_gamma                98.152(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0040(3)
_cell_length_b                   15.6990(6)
_cell_length_c                   16.6964(4)
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.46
_cell_volume                     3023.03(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1465
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99182
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       plate
_exptl_crystal_F_000             1337
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         22872
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0655
_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)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                10350
_reflns_number_total             22872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066401hsi20060904_055910.cif
_cod_data_source_block           ec37a
_cod_original_cell_volume        3023.03(15)
_cod_database_code               4111123
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
Zn1 Zn 0.25566(3) 1.20144(2) -0.05055(3) 0.02302(10) Uani 1 1 d . . .
Zn2 Zn 0.35680(3) 1.25856(2) 0.15217(3) 0.02390(10) Uani 1 1 d . . .
O1 O 0.26863(17) 1.06132(14) 0.02748(15) 0.0232(5) Uani 1 1 d . . .
O2 O 0.21880(16) 1.25322(15) 0.05408(15) 0.0254(5) Uani 1 1 d . . .
O3 O 0.40702(16) 1.25552(14) 0.05935(15) 0.0228(5) Uani 1 1 d . . .
N1 N 0.1990(2) 1.07503(18) -0.15325(19) 0.0261(6) Uani 1 1 d . . .
N2 N 0.2086(2) 1.24992(19) -0.1578(2) 0.0304(6) Uani 1 1 d . . .
N3 N 0.3663(2) 1.17947(18) 0.2287(2) 0.0267(6) Uani 1 1 d . . .
N4 N 0.4386(2) 1.37093(19) 0.28710(19) 0.0316(6) Uani 1 1 d . . .
C1 C 0.2932(2) 1.0250(2) 0.0952(2) 0.0230(7) Uani 1 1 d . . .
C2 C 0.3421(3) 1.0793(2) 0.1936(2) 0.0246(7) Uani 1 1 d . . .
C3 C 0.3616(3) 1.0289(2) 0.2510(3) 0.0317(8) Uani 1 1 d . . .
H3A H 0.3959 1.0628 0.3190 0.038 Uiso 1 1 calc R . .
C4 C 0.3320(3) 0.9308(2) 0.2105(3) 0.0346(8) Uani 1 1 d . . .
H4A H 0.3466 0.8989 0.2515 0.042 Uiso 1 1 calc R . .
C5 C 0.2817(3) 0.8781(2) 0.1120(3) 0.0312(8) Uani 1 1 d . . .
H5A H 0.2611 0.8108 0.0852 0.037 Uiso 1 1 calc R . .
C6 C 0.2617(2) 0.9260(2) 0.0524(2) 0.0228(6) Uani 1 1 d . . .
C7 C 0.2125(2) 0.8979(2) -0.0497(2) 0.0236(7) Uani 1 1 d . . .
C8 C 0.1634(3) 0.8105(2) -0.1319(3) 0.0292(7) Uani 1 1 d . . .
H8A H 0.1575 0.7518 -0.1263 0.035 Uiso 1 1 calc R . .
C9 C 0.1249(3) 0.8132(2) -0.2193(3) 0.0318(8) Uani 1 1 d . . .
H9A H 0.0907 0.7550 -0.2754 0.038 Uiso 1 1 calc R . .
C10 C 0.1334(3) 0.8986(2) -0.2300(3) 0.0302(7) Uani 1 1 d . . .
H10A H 0.1048 0.8962 -0.2929 0.036 Uiso 1 1 calc R . .
C11 C 0.1833(2) 0.9881(2) -0.1498(2) 0.0240(7) Uani 1 1 d . . .
C12 C 0.2191(2) 0.9817(2) -0.0621(2) 0.0222(6) Uani 1 1 d . . .
C13 C 0.1686(3) 1.0763(2) -0.2455(2) 0.0331(8) Uani 1 1 d . . .
H13A H 0.0878 1.0570 -0.2829 0.040 Uiso 1 1 calc R . .
H13B H 0.1947 1.0305 -0.2816 0.040 Uiso 1 1 calc R . .
C14 C 0.2181(3) 1.1748(2) -0.2331(3) 0.0375(8) Uani 1 1 d . . .
H14A H 0.2964 1.1853 -0.2159 0.045 Uiso 1 1 calc R . .
H14B H 0.1807 1.1795 -0.2951 0.045 Uiso 1 1 calc R . .
C15 C 0.0933(3) 1.2475(3) -0.1894(3) 0.0450(10) Uani 1 1 d . . .
H15A H 0.0635 1.2527 -0.2509 0.067 Uiso 1 1 calc R . .
H15B H 0.0894 1.3007 -0.1409 0.067 Uiso 1 1 calc R . .
H15C H 0.0504 1.1875 -0.1972 0.067 Uiso 1 1 calc R . .
C16 C 0.2758(3) 1.3438(2) -0.1372(3) 0.0420(9) Uani 1 1 d . . .
H16A H 0.2519 1.3529 -0.1966 0.063 Uiso 1 1 calc R . .
H16B H 0.3531 1.3468 -0.1117 0.063 Uiso 1 1 calc R . .
H16C H 0.2670 1.3938 -0.0896 0.063 Uiso 1 1 calc R . .
C17 C 0.3890(3) 1.2317(2) 0.3168(2) 0.0326(8) Uani 1 1 d . . .
H17A H 0.3943 1.2039 0.3605 0.039 Uiso 1 1 calc R . .
C18 C 0.4066(3) 1.3357(2) 0.3478(2) 0.0332(8) Uani 1 1 d . . .
H18A H 0.3384 1.3490 0.3442 0.040 Uiso 1 1 calc R . .
H18B H 0.4647 1.3702 0.4157 0.040 Uiso 1 1 calc R . .
C19 C 0.4137(4) 1.4609(3) 0.2922(3) 0.0472(10) Uani 1 1 d . . .
H19A H 0.4532 1.5087 0.3592 0.071 Uiso 1 1 calc R . .
H19B H 0.3348 1.4497 0.2681 0.071 Uiso 1 1 calc R . .
H19C H 0.4368 1.4838 0.2527 0.071 Uiso 1 1 calc R . .
C20 C 0.5580(3) 1.3879(3) 0.3201(3) 0.0408(9) Uani 1 1 d . . .
H20A H 0.5996 1.4402 0.3846 0.061 Uiso 1 1 calc R . .
H20B H 0.5769 1.4044 0.2753 0.061 Uiso 1 1 calc R . .
H20C H 0.5759 1.3303 0.3220 0.061 Uiso 1 1 calc R . .
C21 C 0.1240(3) 1.2735(2) 0.0535(2) 0.0269(7) Uani 1 1 d . . .
C22 C 0.1125(3) 1.3586(2) 0.0602(3) 0.0352(8) Uani 1 1 d . . .
C23 C 0.1973(3) 1.4354(3) 0.0676(3) 0.0453(10) Uani 1 1 d . . .
H23A H 0.2579 1.4123 0.0650 0.068 Uiso 1 1 calc R . .
H23B H 0.2251 1.4911 0.1287 0.068 Uiso 1 1 calc R . .
H23C H 0.1641 1.4530 0.0140 0.068 Uiso 1 1 calc R . .
C24 C 0.0110(3) 1.3851(3) 0.0568(3) 0.0523(11) Uani 1 1 d . . .
H24A H -0.0393 1.3332 0.0548 0.078 Uiso 1 1 calc R . .
H24B H -0.0255 1.3961 -0.0008 0.078 Uiso 1 1 calc R . .
H24C H 0.0324 1.4430 0.1143 0.078 Uiso 1 1 calc R . .
C25 C 0.0420(3) 1.1921(2) 0.0433(3) 0.0302(7) Uani 1 1 d . . .
H25A H -0.0216 1.2139 0.0437 0.036 Uiso 1 1 calc R . .
C26 C 0.0891(3) 1.1664(3) 0.1295(3) 0.0397(9) Uani 1 1 d . . .
H26A H 0.1200 1.2239 0.1896 0.060 Uiso 1 1 calc R . .
H26B H 0.1468 1.1383 0.1275 0.060 Uiso 1 1 calc R . .
H26C H 0.0307 1.1207 0.1262 0.060 Uiso 1 1 calc R . .
C27 C -0.0022(3) 1.1055(3) -0.0522(3) 0.0434(9) Uani 1 1 d . . .
H27A H -0.0369 1.1230 -0.1055 0.065 Uiso 1 1 calc R . .
H27B H -0.0563 1.0550 -0.0562 0.065 Uiso 1 1 calc R . .
H27C H 0.0583 1.0829 -0.0560 0.065 Uiso 1 1 calc R . .
C31 C 0.5106(2) 1.2796(2) 0.0673(2) 0.0225(6) Uani 1 1 d . . .
C32 C 0.5559(3) 1.1973(2) 0.0503(2) 0.0273(7) Uani 1 1 d . . .
H32A H 0.6307 1.2225 0.0590 0.033 Uiso 1 1 calc R . .
C33 C 0.4873(3) 1.1202(3) -0.0524(3) 0.0436(10) Uani 1 1 d . . .
H33A H 0.4812 1.1482 -0.0981 0.065 Uiso 1 1 calc R . .
H33B H 0.4139 1.0920 -0.0627 0.065 Uiso 1 1 calc R . .
H33C H 0.5226 1.0709 -0.0624 0.065 Uiso 1 1 calc R . .
C34 C 0.5690(3) 1.1573(3) 0.1244(3) 0.0402(9) Uani 1 1 d . . .
H34A H 0.6166 1.2078 0.1893 0.060 Uiso 1 1 calc R . .
H34B H 0.6017 1.1063 0.1135 0.060 Uiso 1 1 calc R . .
H34C H 0.4970 1.1320 0.1182 0.060 Uiso 1 1 calc R . .
C35 C 0.5621(3) 1.3684(2) 0.0884(2) 0.0264(7) Uani 1 1 d . . .
C36 C 0.6748(3) 1.4012(3) 0.0989(3) 0.0424(9) Uani 1 1 d . . .
H36A H 0.7031 1.3473 0.0871 0.064 Uiso 1 1 calc R . .
H36B H 0.7240 1.4503 0.1642 0.064 Uiso 1 1 calc R . .
H36C H 0.6705 1.4274 0.0522 0.064 Uiso 1 1 calc R . .
C37 C 0.5126(3) 1.4476(2) 0.1058(3) 0.0331(8) Uani 1 1 d . . .
H37A H 0.4396 1.4224 0.0976 0.050 Uiso 1 1 calc R . .
H37B H 0.5067 1.4748 0.0595 0.050 Uiso 1 1 calc R . .
H37C H 0.5595 1.4970 0.1714 0.050 Uiso 1 1 calc R . .
B1 B 0.3512(4) 0.7179(3) -0.5524(3) 0.0341(9) Uani 1 1 d . . .
H1 H 0.409(3) 0.700(2) -0.501(2) 0.031(9) Uiso 1 1 d . . .
C41 C 0.3903(3) 0.7079(2) -0.6349(3) 0.0341(8) Uani 1 1 d . . .
C42 C 0.4954(3) 0.7091(2) -0.6179(3) 0.0358(8) Uani 1 1 d . . .
C43 C 0.5316(4) 0.6978(3) -0.6855(3) 0.0442(10) Uani 1 1 d . . .
C44 C 0.4597(4) 0.6842(3) -0.7775(3) 0.0463(10) Uani 1 1 d . . .
C45 C 0.3548(4) 0.6827(2) -0.7980(3) 0.0432(10) Uani 1 1 d . . .
C46 C 0.3218(3) 0.6942(2) -0.7284(3) 0.0394(9) Uani 1 1 d . . .
C51 C 0.2338(3) 0.6371(2) -0.5994(2) 0.0346(8) Uani 1 1 d . . .
C52 C 0.1307(3) 0.6484(2) -0.6375(3) 0.0432(10) Uani 1 1 d . . .
C53 C 0.0334(3) 0.5762(3) -0.6837(3) 0.0500(11) Uani 1 1 d . . .
C54 C 0.0340(3) 0.4861(3) -0.6920(3) 0.0457(10) Uani 1 1 d . . .
C55 C 0.1340(4) 0.4708(2) -0.6524(3) 0.0411(9) Uani 1 1 d . . .
C56 C 0.2281(3) 0.5451(3) -0.6077(3) 0.0368(8) Uani 1 1 d . . .
C61 C 0.3538(3) 0.8263(2) -0.4943(2) 0.0328(8) Uani 1 1 d . . .
C62 C 0.3692(3) 0.9033(2) -0.5161(2) 0.0364(8) Uani 1 1 d . . .
C63 C 0.3814(3) 0.9941(3) -0.4578(3) 0.0435(9) Uani 1 1 d . . .
C64 C 0.3759(3) 1.0117(3) -0.3740(3) 0.0421(9) Uani 1 1 d . . .
C65 C 0.3577(3) 0.9377(3) -0.3501(3) 0.0382(9) Uani 1 1 d . . .
C66 C 0.3477(3) 0.8486(2) -0.4092(3) 0.0344(8) Uani 1 1 d . . .
F42 F 0.57177(18) 0.72140(16) -0.53007(16) 0.0485(6) Uani 1 1 d . . .
F43 F 0.6354(2) 0.6995(2) -0.66391(19) 0.0666(7) Uani 1 1 d . . .
F44 F 0.4928(2) 0.67407(17) -0.84398(18) 0.0630(7) Uani 1 1 d . . .
F45 F 0.2825(2) 0.66792(15) -0.88856(16) 0.0556(7) Uani 1 1 d . . .
F46 F 0.2175(2) 0.69347(18) -0.75500(17) 0.0573(6) Uani 1 1 d . . .
F52 F 0.12227(18) 0.73430(15) -0.63423(19) 0.0626(7) Uani 1 1 d . . .
F53 F -0.0627(2) 0.59152(18) -0.7214(2) 0.0832(10) Uani 1 1 d . . .
F54 F -0.0592(2) 0.41453(16) -0.73886(18) 0.0613(7) Uani 1 1 d . . .
F55 F 0.1366(2) 0.38389(15) -0.65777(18) 0.0595(7) Uani 1 1 d . . .
F56 F 0.32353(18) 0.52493(15) -0.56794(16) 0.0463(6) Uani 1 1 d . . .
F62 F 0.3731(2) 0.89284(15) -0.59803(16) 0.0571(7) Uani 1 1 d . . .
F63 F 0.3953(2) 1.06587(15) -0.48427(18) 0.0637(7) Uani 1 1 d . . .
F64 F 0.3856(2) 1.09993(16) -0.31679(17) 0.0594(7) Uani 1 1 d . . .
F65 F 0.3521(2) 0.95388(17) -0.26794(17) 0.0562(6) Uani 1 1 d . . .
F66 F 0.3327(2) 0.77929(15) -0.37969(16) 0.0495(6) Uani 1 1 d . . .
C71A C -0.1560(7) 0.9622(5) -0.3417(5) 0.062(3) Uiso 0.495(9) 1 d PG A 2
H71A H -0.1722 0.9593 -0.2923 0.074 Uiso 0.495(9) 1 calc PR A 2
C72A C -0.1452(8) 1.0451(5) -0.3551(6) 0.067(3) Uiso 0.495(9) 1 d PG A 2
H72A H -0.1539 1.0989 -0.3150 0.081 Uiso 0.495(9) 1 calc PR A 2
C73A C -0.1215(7) 1.0492(5) -0.4274(6) 0.076(3) Uiso 0.495(9) 1 d PG A 2
H73A H -0.1141 1.1059 -0.4366 0.091 Uiso 0.495(9) 1 calc PR A 2
C74A C -0.1087(7) 0.9704(6) -0.4862(5) 0.065(3) Uiso 0.495(9) 1 d PG A 2
H74A H -0.0926 0.9733 -0.5356 0.078 Uiso 0.495(9) 1 calc PR A 2
C75A C -0.1196(6) 0.8875(5) -0.4727(5) 0.065(3) Uiso 0.495(9) 1 d PG A 2
H75A H -0.1109 0.8337 -0.5129 0.078 Uiso 0.495(9) 1 calc PR A 2
C76A C -0.1433(6) 0.8834(4) -0.4004(6) 0.055(2) Uiso 0.495(9) 1 d PG A 2
C77A C -0.1615(12) 0.7838(10) -0.3987(10) 0.106(5) Uiso 0.495(9) 1 d P A 2
H77A H -0.1482 0.7405 -0.4477 0.159 Uiso 0.495(9) 1 calc PR A 2
H77B H -0.2370 0.7587 -0.4120 0.159 Uiso 0.495(9) 1 calc PR A 2
H77C H -0.1106 0.7897 -0.3350 0.159 Uiso 0.495(9) 1 calc PR A 2
C71B C -0.1370(11) 0.8672(7) -0.3707(10) 0.070(5) Uiso 0.305(9) 1 d PG A 1
H71B H -0.1376 0.8151 -0.3537 0.084 Uiso 0.305(9) 1 calc PR A 1
C72B C -0.1524(11) 0.9479(8) -0.3178(8) 0.074(5) Uiso 0.305(9) 1 d PG A 1
H72B H -0.1636 0.9510 -0.2645 0.089 Uiso 0.305(9) 1 calc PR A 1
C73B C -0.1516(11) 1.0242(7) -0.3427(8) 0.045(4) Uiso 0.305(9) 1 d PG A 1
H73B H -0.1621 1.0793 -0.3065 0.054 Uiso 0.305(9) 1 calc PR A 1
C74B C -0.1352(10) 1.0196(7) -0.4207(8) 0.054(4) Uiso 0.305(9) 1 d PG A 1
H74B H -0.1346 1.0717 -0.4377 0.064 Uiso 0.305(9) 1 calc PR A 1
C75B C -0.1197(10) 0.9389(8) -0.4737(7) 0.051(4) Uiso 0.305(9) 1 d PG A 1
H75B H -0.1085 0.9358 -0.5269 0.061 Uiso 0.305(9) 1 calc PR A 1
C76B C -0.1206(10) 0.8627(7) -0.4487(8) 0.052(4) Uiso 0.305(9) 1 d PG A 1
C77B C -0.0960(15) 0.7823(12) -0.4946(13) 0.075(6) Uiso 0.305(9) 1 d P A 1
H77D H -0.0854 0.7879 -0.5475 0.113 Uiso 0.305(9) 1 calc PR A 1
H77E H -0.1567 0.7248 -0.5202 0.113 Uiso 0.305(9) 1 calc PR A 1
H77F H -0.0289 0.7783 -0.4480 0.113 Uiso 0.305(9) 1 calc PR A 1
C81 C 0.0242(10) 0.5831(9) -0.4798(9) 0.093(4) Uiso 0.50 1 d PD . .
H81A H 0.0414 0.6489 -0.4650 0.112 Uiso 0.50 1 calc PR . .
C82 C -0.0977(11) 0.4403(10) -0.5581(10) 0.098(4) Uiso 0.50 1 d PD . .
H82A H -0.1661 0.3914 -0.5995 0.117 Uiso 0.50 1 calc PR . .
C83 C -0.0988(12) 0.5241(11) -0.5514(11) 0.126(5) Uiso 0.50 1 d PD . .
C84 C -0.173(2) 0.570(2) -0.593(3) 0.22(2) Uiso 0.25 1 d PD . .
H84A H -0.2461 0.5235 -0.6369 0.327 Uiso 0.25 1 calc PR . .
H84B H -0.1474 0.5963 -0.6297 0.327 Uiso 0.25 1 calc PR . .
H84C H -0.1756 0.6211 -0.5424 0.327 Uiso 0.25 1 calc PR . .
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'
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
N1 Zn1 O2 130.16(10) .
N1 Zn1 O3 123.56(9) .
O2 Zn1 O3 81.92(8) .
N1 Zn1 N2 86.66(11) .
O2 Zn1 N2 117.75(10) .
O3 Zn1 N2 121.46(10) .
N1 Zn1 Zn2 129.03(7) .
O2 Zn1 Zn2 42.92(6) .
O3 Zn1 Zn2 42.57(6) .
N2 Zn1 Zn2 144.30(8) .
O3 Zn2 O2 84.21(9) .
O3 Zn2 N3 131.21(9) .
O2 Zn2 N3 122.90(10) .
O3 Zn2 N4 118.97(10) .
O2 Zn2 N4 121.06(10) .
N3 Zn2 N4 83.35(11) .
O3 Zn2 Zn1 44.25(6) .
O2 Zn2 Zn1 43.69(6) .
N3 Zn2 Zn1 130.13(8) .
N4 Zn2 Zn1 146.44(7) .
C1 O1 C12 105.4(2) .
C21 O2 Zn2 134.88(19) .
C21 O2 Zn1 131.68(19) .
Zn2 O2 Zn1 93.39(8) .
C31 O3 Zn2 132.79(18) .
C31 O3 Zn1 134.01(18) .
Zn2 O3 Zn1 93.18(9) .
C11 N1 C13 117.7(3) .
C11 N1 Zn1 129.9(2) .
C13 N1 Zn1 112.3(2) .
C15 N2 C16 109.7(3) .
C15 N2 C14 110.7(3) .
C16 N2 C14 109.3(3) .
C15 N2 Zn1 108.5(2) .
C16 N2 Zn1 118.3(2) .
C14 N2 Zn1 99.94(18) .
C17 N3 C2 121.2(3) .
C17 N3 Zn2 111.2(2) .
C2 N3 Zn2 127.3(2) .
C18 N4 C19 110.6(3) .
C18 N4 C20 110.0(3) .
C19 N4 C20 109.1(3) .
C18 N4 Zn2 104.4(2) .
C19 N4 Zn2 115.5(2) .
C20 N4 Zn2 107.1(2) .
O1 C1 C2 124.6(3) .
O1 C1 C6 111.5(3) .
C2 C1 C6 124.0(3) .
C1 C2 C3 116.0(3) .
C1 C2 N3 118.9(3) .
C3 C2 N3 125.1(3) .
C4 C3 C2 121.3(3) .
C5 C4 C3 121.6(3) .
C4 C5 C6 118.7(3) .
C1 C6 C5 118.5(3) .
C1 C6 C7 106.3(3) .
C5 C6 C7 135.2(3) .
C12 C7 C8 118.8(3) .
C12 C7 C6 106.1(3) .
C8 C7 C6 135.1(3) .
C9 C8 C7 117.5(3) .
C8 C9 C10 122.7(3) .
C9 C10 C11 122.0(3) .
N1 C11 C12 120.8(3) .
N1 C11 C10 126.0(3) .
C12 C11 C10 113.3(3) .
C11 C12 C7 125.8(3) .
C11 C12 O1 123.5(3) .
C7 C12 O1 110.7(3) .
N1 C13 C14 110.2(3) .
N2 C14 C13 112.3(3) .
N3 C17 C18 118.9(3) .
N4 C18 C17 111.8(3) .
C22 C21 O2 120.1(3) .
C22 C21 C25 126.2(3) .
O2 C21 C25 113.7(2) .
C21 C22 C23 122.9(3) .
C21 C22 C24 123.4(3) .
C23 C22 C24 113.6(3) .
C21 C25 C27 112.3(3) .
C21 C25 C26 111.4(3) .
C27 C25 C26 111.5(3) .
C35 C31 O3 120.9(3) .
C35 C31 C32 125.3(3) .
O3 C31 C32 113.8(2) .
C31 C32 C34 111.4(3) .
C31 C32 C33 111.8(3) .
C34 C32 C33 111.7(3) .
C31 C35 C37 122.5(3) .
C31 C35 C36 124.6(3) .
C37 C35 C36 112.8(3) .
C51 B1 C41 109.6(3) .
C51 B1 C61 114.1(3) .
C41 B1 C61 113.7(3) .
C42 C41 C46 113.3(3) .
C42 C41 B1 122.3(3) .
C46 C41 B1 124.3(3) .
F42 C42 C41 120.3(3) .
F42 C42 C43 115.0(3) .
C41 C42 C43 124.7(4) .
F43 C43 C42 121.4(4) .
F43 C43 C44 119.2(4) .
C42 C43 C44 119.4(4) .
F44 C44 C45 121.0(4) .
F44 C44 C43 120.7(4) .
C45 C44 C43 118.3(4) .
F45 C45 C44 119.0(4) .
F45 C45 C46 120.5(4) .
C44 C45 C46 120.5(4) .
F46 C46 C45 116.0(3) .
F46 C46 C41 120.2(3) .
C45 C46 C41 123.8(4) .
C52 C51 C56 112.4(3) .
C52 C51 B1 126.3(3) .
C56 C51 B1 121.3(3) .
F52 C52 C53 115.9(3) .
F52 C52 C51 119.7(3) .
C53 C52 C51 124.3(3) .
F53 C53 C52 121.2(3) .
F53 C53 C54 118.8(4) .
C52 C53 C54 120.0(4) .
F54 C54 C53 120.9(4) .
F54 C54 C55 120.5(3) .
C53 C54 C55 118.5(4) .
F55 C55 C56 121.3(3) .
F55 C55 C54 119.6(4) .
C56 C55 C54 119.1(3) .
C55 C56 F56 115.6(3) .
C55 C56 C51 125.5(3) .
F56 C56 C51 118.9(3) .
C62 C61 C66 113.4(3) .
C62 C61 B1 127.8(3) .
C66 C61 B1 118.7(3) .
F62 C62 C63 115.6(3) .
F62 C62 C61 120.7(3) .
C63 C62 C61 123.6(3) .
F63 C63 C64 119.5(3) .
F63 C63 C62 120.3(3) .
C64 C63 C62 120.1(3) .
F64 C64 C63 120.9(3) .
F64 C64 C65 120.3(3) .
C63 C64 C65 118.8(3) .
F65 C65 C64 119.5(3) .
F65 C65 C66 121.0(3) .
C64 C65 C66 119.5(3) .
F66 C66 C65 116.2(3) .
F66 C66 C61 119.2(3) .
C65 C66 C61 124.6(3) .
C72A C71A C76A 120.0 .
C71A C72A C73A 120.0 .
C74A C73A C72A 120.0 .
C73A C74A C75A 120.0 .
C74A C75A C76A 120.0 .
C75A C76A C71A 120.0 .
C75A C76A C77A 114.3(7) .
C71A C76A C77A 125.6(7) .
C72B C71B C76B 120.0 .
C73B C72B C71B 120.0 .
C72B C73B C74B 120.0 .
C73B C74B C75B 120.0 .
C76B C75B C74B 120.0 .
C75B C76B C71B 120.0 .
C75B C76B C77B 122.4(11) .
C71B C76B C77B 117.3(11) .
C82 C81 C83 130.6(13) 2_564
C81 C82 C83 128.3(15) 2_564
C82 C83 C84 139.3(17) .
C82 C83 C81 101.1(12) .
C84 C83 C81 119.4(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.937(3) .
Zn1 O2 1.971(2) .
Zn1 O3 1.991(2) .
Zn1 N2 2.078(3) .
Zn1 Zn2 2.8484(5) .
Zn2 O3 1.930(2) .
Zn2 O2 1.943(2) .
Zn2 N3 2.036(2) .
Zn2 N4 2.068(3) .
O1 C1 1.376(3) .
O1 C12 1.410(4) .
O2 C21 1.406(4) .
O3 C31 1.387(4) .
N1 C11 1.375(4) .
N1 C13 1.434(4) .
N2 C15 1.477(4) .
N2 C16 1.481(4) .
N2 C14 1.482(4) .
N3 C17 1.304(4) .
N3 C2 1.421(4) .
N4 C18 1.480(4) .
N4 C19 1.486(4) .
N4 C20 1.489(5) .
C1 C2 1.385(4) .
C1 C6 1.395(4) .
C2 C3 1.403(4) .
C3 C4 1.383(5) .
C4 C5 1.383(5) .
C5 C6 1.401(4) .
C6 C7 1.437(5) .
C7 C12 1.393(4) .
C7 C8 1.411(5) .
C8 C9 1.358(5) .
C9 C10 1.405(4) .
C10 C11 1.414(4) .
C11 C12 1.391(4) .
C13 C14 1.513(5) .
C17 C18 1.493(5) .
C21 C22 1.341(4) .
C21 C25 1.506(5) .
C22 C23 1.503(5) .
C22 C24 1.523(5) .
C25 C27 1.526(5) .
C25 C26 1.540(5) .
C31 C35 1.334(4) .
C31 C32 1.513(4) .
C32 C34 1.524(5) .
C32 C33 1.527(5) .
C35 C37 1.509(4) .
C35 C36 1.509(5) .
B1 C51 1.631(6) .
B1 C41 1.645(5) .
B1 C61 1.646(5) .
C41 C42 1.381(5) .
C41 C46 1.392(5) .
C42 F42 1.358(4) .
C42 C43 1.382(5) .
C43 F43 1.346(5) .
C43 C44 1.384(6) .
C44 F44 1.336(4) .
C44 C45 1.364(6) .
C45 F45 1.361(4) .
C45 C46 1.382(5) .
C46 F46 1.344(4) .
C51 C52 1.393(5) .
C51 C56 1.392(5) .
C52 F52 1.355(4) .
C52 C53 1.375(5) .
C53 F53 1.336(4) .
C53 C54 1.377(5) .
C54 F54 1.333(4) .
C54 C55 1.385(6) .
C55 F55 1.345(4) .
C55 C56 1.367(5) .
C56 F56 1.371(4) .
C61 C62 1.385(5) .
C61 C66 1.389(5) .
C62 F62 1.347(4) .
C62 C63 1.378(5) .
C63 F63 1.355(4) .
C63 C64 1.370(5) .
C64 F64 1.352(4) .
C64 C65 1.369(5) .
C65 F65 1.347(4) .
C65 C66 1.370(5) .
C66 F66 1.356(4) .
C71A C72A 1.3900 .
C71A C76A 1.3900 .
C72A C73A 1.3900 .
C73A C74A 1.3900 .
C74A C75A 1.3900 .
C75A C76A 1.3900 .
C76A C77A 1.559(15) .
C71B C72B 1.3900 .
C71B C76B 1.3900 .
C72B C73B 1.3900 .
C73B C74B 1.3900 .
C74B C75B 1.3900 .
C75B C76B 1.3900 .
C76B C77B 1.414(18) .
C81 C82 1.157(14) 2_564
C81 C83 1.562(14) .
C82 C81 1.157(14) 2_564
C82 C83 1.286(13) .
C83 C84 1.430(14) .
