#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018244.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_7018244
loop_
_publ_author_name
'Constable, Edwin C.'
'Hostettler, Nik'
'Housecroft, Catherine E.'
'Kopecky, Peter'
'Neuburger, Markus'
'Zampese, Jennifer A.'
_publ_section_title
;
 2,2':6',2''-Terpyridine substituted in the 4'-position by the
 solubilizing and sterically demanding tert-butyl group: a surprisingly
 new ligand.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2890
_journal_page_last               2897
_journal_paper_doi               10.1039/c2dt12142e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H38 N6 Zn, 2(F6 P)'
_chemical_formula_sum            'C38 H38 F12 N6 P2 Zn'
_chemical_formula_weight         934.06
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-15
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2002(11)
_cell_length_b                   12.1791(6)
_cell_length_c                   18.2223(10)
_cell_measurement_reflns_used    4769
_cell_measurement_temperature    123
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     4039.2(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37329
_diffrn_reflns_theta_full        27.887
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_min         2.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0027690
_refine_ls_shift/su_mean         0.0003116
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.467 0.518 0.290
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0444
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2849
_reflns_number_total             4802
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0638
_oxford_refine_ls_scale          0.06491(12)
_oxford_reflns_number_all        4787
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_oxford_structure_analysis_title 'nho131_123k_0ma in Pbcn'
_cod_data_source_file            c2dt12142e.txt
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7018244
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIVALENCE PART(1001, OCC)
CONTINUE PART(1002, OCC)
WEIGHT -1 PART(1002, OCC)
EQUIVALENCE PART(2001, OCC)
CONTINUE PART(2002, OCC)
WEIGHT -1 PART(2002, OCC)
RIDE C ( 1,X'S) H ( 11,X'S)
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 173,X'S) H ( 172,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S)
RIDE C ( 117,X'S) H (1171,X'S) H (1172,X'S) H (1173,X'S)
RIDE C ( 118,X'S) H (1182,X'S) H (1181,X'S) H (1183,X'S)
RIDE C ( 119,X'S) H (1192,X'S) H (1191,X'S) H (1193,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
REM
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
REM ASSEMBLY1 START (DO NOT REMOVE THIS LINE)
REM EXTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE C(16) TO C(8) C(116) TO C(8)
REM INTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
REM ANGLES RESTRAINTS
ANGLES 0.0 , 0.10 = MEAN
CONTINUE C(17) TO C(16) TO C(8) C(117) TO C(116) TO C(8)
CONTINUE C(18) TO C(16) TO C(8) C(118) TO C(116) TO C(8)
CONTINUE C(18) TO C(16) TO C(17) C(118) TO C(116) TO C(117)
CONTINUE C(19) TO C(16) TO C(8) C(119) TO C(116) TO C(8)
CONTINUE C(19) TO C(16) TO C(17) C(119) TO C(116) TO C(117)
CONTINUE C(19) TO C(16) TO C(18) C(119) TO C(116) TO C(118)
REM VIBRATIONAL RESTRAINTS
VIBRATIONS 0.0, 0.0100 =
CONTINUE C(16) TO C(8) C(116) TO C(8)
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
VIBRATIONS 0.0, 0.00100 =
CONTINUE C(16) TO C(116)
CONTINUE C(17) TO C(117)
CONTINUE C(18) TO C(118)
CONTINUE C(19) TO C(119)
REM SIMILARITY RESTRAINTS
U(IJ)'S 0.0, 0.0200 =
CONTINUE C(16) TO C(8) C(116) TO C(8)
CONTINUE C(16) TO C(17) C(116) TO C(117)
CONTINUE C(16) TO C(18) C(116) TO C(118)
CONTINUE C(16) TO C(19) C(116) TO C(119)
U(IJ)'S 0.0, 0.00200 =
CONTINUE C(16) TO C(116)
CONTINUE C(17) TO C(117)
CONTINUE C(18) TO C(118)
CONTINUE C(19) TO C(119)
REM ASSEMBLY1 END (DO NOT REMOVE THIS LINE)
REM ASSEMBLY2 START (DO NOT REMOVE THIS LINE)
REM INTERNAL BONDS
DISTANCES 0.0 , 0.01 = MEAN
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
REM ANGLES RESTRAINTS
ANGLES 0.0 , 0.10 = MEAN
CONTINUE F(2) TO P(1) TO F(1) F(102) TO P(101) TO F(101)
CONTINUE F(3) TO P(1) TO F(2) F(103) TO P(101) TO F(102)
CONTINUE F(4) TO P(1) TO F(1) F(104) TO P(101) TO F(101)
CONTINUE F(4) TO P(1) TO F(3) F(104) TO P(101) TO F(103)
CONTINUE F(5) TO P(1) TO F(1) F(105) TO P(101) TO F(101)
CONTINUE F(5) TO P(1) TO F(2) F(105) TO P(101) TO F(102)
CONTINUE F(5) TO P(1) TO F(3) F(105) TO P(101) TO F(103)
CONTINUE F(5) TO P(1) TO F(4) F(105) TO P(101) TO F(104)
CONTINUE F(6) TO P(1) TO F(1) F(106) TO P(101) TO F(101)
CONTINUE F(6) TO P(1) TO F(2) F(106) TO P(101) TO F(102)
CONTINUE F(6) TO P(1) TO F(3) F(106) TO P(101) TO F(103)
CONTINUE F(6) TO P(1) TO F(4) F(106) TO P(101) TO F(104)
ANGLES 0.0 , 0.10 = MEAN
CONTINUE F(3) TO P(1) TO F(1) F(103) TO P(101) TO F(101)
CONTINUE F(4) TO P(1) TO F(2) F(104) TO P(101) TO F(102)
CONTINUE F(6) TO P(1) TO F(5) F(106) TO P(101) TO F(105)
REM VIBRATIONAL RESTRAINTS
VIBRATIONS 0.0, 0.0100 =
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
VIBRATIONS 0.0, 0.00100 =
CONTINUE P(1) TO P(101)
CONTINUE F(1) TO F(101)
CONTINUE F(2) TO F(102)
CONTINUE F(3) TO F(103)
CONTINUE F(4) TO F(104)
CONTINUE F(5) TO F(105)
CONTINUE F(6) TO F(106)
REM SIMILARITY RESTRAINTS
U(IJ)'S 0.0, 0.0200 =
CONTINUE P(1) TO F(1) P(101) TO F(101)
CONTINUE P(1) TO F(2) P(101) TO F(102)
CONTINUE P(1) TO F(3) P(101) TO F(103)
CONTINUE P(1) TO F(4) P(101) TO F(104)
CONTINUE P(1) TO F(5) P(101) TO F(105)
CONTINUE P(1) TO F(6) P(101) TO F(106)
U(IJ)'S 0.0, 0.00200 =
CONTINUE P(1) TO P(101)
CONTINUE F(1) TO F(101)
CONTINUE F(2) TO F(102)
CONTINUE F(3) TO F(103)
CONTINUE F(4) TO F(104)
CONTINUE F(5) TO F(105)
CONTINUE F(6) TO F(106)
REM ASSEMBLY2 END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
-x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.12542(4) 0.7500 0.0194 1.0000 Uani S T . . .
N1 N 0.52360(12) 0.0063(2) 0.66241(13) 0.0213 1.0000 Uani . . . . .
N2 N 0.61348(11) 0.13034(19) 0.73795(11) 0.0184 1.0000 Uani . . . . .
N3 N 0.53659(12) 0.2477(2) 0.82978(13) 0.0214 1.0000 Uani . . . . .
C1 C 0.47472(16) -0.0528(3) 0.62455(17) 0.0261 1.0000 Uani . . . . .
C2 C 0.49309(19) -0.1164(3) 0.56460(17) 0.0331 1.0000 Uani . . . . .
C3 C 0.56555(17) -0.1177(3) 0.54172(17) 0.0309 1.0000 Uani . . . . .
C4 C 0.61713(16) -0.0559(2) 0.57978(16) 0.0280 1.0000 Uani . . . . .
C5 C 0.59438(15) 0.0042(2) 0.64042(15) 0.0209 1.0000 Uani . . . . .
C6 C 0.64623(14) 0.0695(2) 0.68628(15) 0.0196 1.0000 Uani . . . . .
C7 C 0.72156(14) 0.0685(2) 0.67778(15) 0.0204 1.0000 Uani . . . . .
C8 C 0.76542(13) 0.1350(2) 0.72279(14) 0.0208 1.0000 Uani D U . . .
C9 C 0.72948(14) 0.1966(3) 0.77664(16) 0.0224 1.0000 Uani . . . . .
C10 C 0.65338(15) 0.1931(2) 0.78230(16) 0.0220 1.0000 Uani . . . . .
C11 C 0.60983(15) 0.2597(2) 0.83564(15) 0.0207 1.0000 Uani . . . . .
C12 C 0.64171(16) 0.3293(2) 0.88673(15) 0.0230 1.0000 Uani . . . . .
C13 C 0.59611(17) 0.3892(2) 0.93304(16) 0.0270 1.0000 Uani . . . . .
C14 C 0.52132(16) 0.3782(3) 0.92653(17) 0.0290 1.0000 Uani . . . . .
C15 C 0.49319(17) 0.3070(2) 0.87385(16) 0.0272 1.0000 Uani . . . . .
C16 C 0.84985(15) 0.1303(2) 0.71875(14) 0.0258 0.727(10) Uani D U P 1 1
C17 C 0.8771(2) 0.0347(6) 0.7642(4) 0.0595 0.727(10) Uani D U P 1 1
C18 C 0.8823(2) 0.2379(5) 0.7490(3) 0.0414 0.727(10) Uani D U P 1 1
C19 C 0.8743(2) 0.1152(5) 0.6380(3) 0.0356 0.727(10) Uani D U P 1 1
C116 C 0.8491(4) 0.1422(6) 0.7201(3) 0.0261 0.273(10) Uani D U P 1 2
C117 C 0.8813(5) 0.0896(15) 0.7890(8) 0.0590 0.273(10) Uani D U P 1 2
C118 C 0.8772(6) 0.0818(12) 0.6525(7) 0.0416 0.273(10) Uani D U P 1 2
C119 C 0.8722(5) 0.2618(9) 0.7164(9) 0.0350 0.273(10) Uani D U P 1 2
P1 P 0.69060(19) 0.2971(2) 0.4936(2) 0.0297 0.605(6) Uani D U P 2 1
F1 F 0.6918(3) 0.3875(5) 0.5572(3) 0.0619 0.605(6) Uani D U P 2 1
F2 F 0.6467(3) 0.2156(5) 0.5461(4) 0.0368 0.605(6) Uani D U P 2 1
F3 F 0.6891(3) 0.2057(5) 0.4294(4) 0.0328 0.605(6) Uani D U P 2 1
F4 F 0.7345(3) 0.3786(5) 0.4408(3) 0.0623 0.605(6) Uani D U P 2 1
F5 F 0.6139(3) 0.3461(4) 0.4640(3) 0.0384 0.605(6) Uani D U P 2 1
F6 F 0.7665(3) 0.2484(4) 0.5230(3) 0.0443 0.605(6) Uani D U P 2 1
P101 P 0.6942(3) 0.2824(4) 0.5061(3) 0.0291 0.395(6) Uani D U P 2 2
F101 F 0.7081(4) 0.3455(7) 0.5828(4) 0.0617 0.395(6) Uani D U P 2 2
F102 F 0.6386(5) 0.2001(7) 0.5464(6) 0.0362 0.395(6) Uani D U P 2 2
F103 F 0.6801(5) 0.2193(8) 0.4295(6) 0.0320 0.395(6) Uani D U P 2 2
F104 F 0.7498(5) 0.3645(8) 0.4657(5) 0.0620 0.395(6) Uani D U P 2 2
F105 F 0.6277(4) 0.3632(7) 0.4885(4) 0.0402 0.395(6) Uani D U P 2 2
F106 F 0.7613(5) 0.2007(6) 0.5239(5) 0.0443 0.395(6) Uani D U P 2 2
H11 H 0.4258 -0.0506 0.6396 0.0302 1.0000 Uiso R . . . .
H21 H 0.4580 -0.1572 0.5400 0.0383 1.0000 Uiso R . . . .
H31 H 0.5796 -0.1588 0.5013 0.0356 1.0000 Uiso R . . . .
H41 H 0.6663 -0.0542 0.5647 0.0322 1.0000 Uiso R . . . .
H71 H 0.7432 0.0256 0.6424 0.0238 1.0000 Uiso R . . . .
H91 H 0.7563 0.2398 0.8093 0.0262 1.0000 Uiso R . . . .
H121 H 0.6923 0.3359 0.8900 0.0271 1.0000 Uiso R . . . .
H131 H 0.6168 0.4370 0.9678 0.0310 1.0000 Uiso R . . . .
H141 H 0.4901 0.4173 0.9570 0.0342 1.0000 Uiso R . . . .
H151 H 0.4423 0.2987 0.8691 0.0318 1.0000 Uiso R . . . .
H171 H 0.9301 0.0304 0.7624 0.0811 0.727(10) Uiso R . P 1 1
H173 H 0.8614 0.0426 0.8146 0.0807 0.727(10) Uiso R . P 1 1
H172 H 0.8572 -0.0320 0.7444 0.0808 0.727(10) Uiso R . P 1 1
H181 H 0.9334 0.2405 0.7362 0.0620 0.727(10) Uiso R . P 1 1
H182 H 0.8772 0.2398 0.8016 0.0618 0.727(10) Uiso R . P 1 1
H183 H 0.8567 0.2999 0.7273 0.0620 0.727(10) Uiso R . P 1 1
H191 H 0.9267 0.1138 0.6362 0.0549 0.727(10) Uiso R . P 1 1
H192 H 0.8578 0.1752 0.6079 0.0547 0.727(10) Uiso R . P 1 1
H193 H 0.8558 0.0465 0.6187 0.0549 0.727(10) Uiso R . P 1 1
H1171 H 0.9341 0.0919 0.7870 0.0810 0.273(10) Uiso R . P 1 2
H1172 H 0.8650 0.1294 0.8316 0.0809 0.273(10) Uiso R . P 1 2
H1173 H 0.8652 0.0147 0.7929 0.0810 0.273(10) Uiso R . P 1 2
H1182 H 0.9271 0.1034 0.6434 0.0610 0.273(10) Uiso R . P 1 2
H1181 H 0.8752 0.0039 0.6608 0.0609 0.273(10) Uiso R . P 1 2
H1183 H 0.8476 0.1007 0.6106 0.0611 0.273(10) Uiso R . P 1 2
H1192 H 0.9248 0.2662 0.7145 0.0540 0.273(10) Uiso R . P 1 2
H1191 H 0.8545 0.3004 0.7589 0.0540 0.273(10) Uiso R . P 1 2
H1193 H 0.8520 0.2943 0.6729 0.0540 0.273(10) Uiso R . P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 6_656 Zn1 N3 6_656 150.80(8) yes
N1 6_656 Zn1 N2 6_656 75.42(8) yes
N3 6_656 Zn1 N2 6_656 75.39(8) yes
N1 6_656 Zn1 N1 . 97.43(12) yes
N3 6_656 Zn1 N1 . 91.52(9) yes
N2 6_656 Zn1 N1 . 106.85(9) yes
N1 6_656 Zn1 N2 . 106.85(9) yes
N3 6_656 Zn1 N2 . 102.30(8) yes
N2 6_656 Zn1 N2 . 176.69(13) yes
N1 . Zn1 N2 . 75.42(8) yes
N1 6_656 Zn1 N3 . 91.52(9) yes
N3 6_656 Zn1 N3 . 94.07(13) yes
N2 6_656 Zn1 N3 . 102.30(8) yes
N1 . Zn1 N3 . 150.80(8) yes
N2 . Zn1 N3 . 75.39(8) yes
Zn1 . N1 C1 . 126.9(2) yes
Zn1 . N1 C5 . 114.46(19) yes
C1 . N1 C5 . 118.2(3) yes
Zn1 . N2 C6 . 120.07(17) yes
Zn1 . N2 C10 . 119.71(18) yes
C6 . N2 C10 . 120.2(2) yes
Zn1 . N3 C11 . 115.41(18) yes
Zn1 . N3 C15 . 125.97(19) yes
C11 . N3 C15 . 118.6(3) yes
N1 . C1 C2 . 123.3(3) yes
N1 . C1 H11 . 117.9 no
C2 . C1 H11 . 118.8 no
C1 . C2 C3 . 118.4(3) yes
C1 . C2 H21 . 121.2 no
C3 . C2 H21 . 120.4 no
C2 . C3 C4 . 119.2(3) yes
C2 . C3 H31 . 120.6 no
C4 . C3 H31 . 120.2 no
C3 . C4 C5 . 118.8(3) yes
C3 . C4 H41 . 120.8 no
C5 . C4 H41 . 120.4 no
C4 . C5 N1 . 122.0(3) yes
C4 . C5 C6 . 122.6(2) yes
N1 . C5 C6 . 115.4(2) yes
C5 . C6 N2 . 114.1(2) yes
C5 . C6 C7 . 124.2(3) yes
N2 . C6 C7 . 121.8(2) yes
C6 . C7 C8 . 119.6(3) yes
C6 . C7 H71 . 120.7 no
C8 . C7 H71 . 119.7 no
C7 . C8 C9 . 117.0(2) yes
C7 . C8 C16 . 121.2(2) yes
C9 . C8 C16 . 121.4(2) yes
C7 . C8 C9 . 117.0(2) yes
C7 . C8 C116 . 125.6(3) yes
C9 . C8 C116 . 117.3(3) yes
C8 . C9 C10 . 120.1(3) yes
C8 . C9 H91 . 120.4 no
C10 . C9 H91 . 119.5 no
C9 . C10 N2 . 121.2(3) yes
C9 . C10 C11 . 124.1(3) yes
N2 . C10 C11 . 114.7(2) yes
C10 . C11 N3 . 114.5(2) yes
C10 . C11 C12 . 123.2(2) yes
N3 . C11 C12 . 122.3(3) yes
C11 . C12 C13 . 118.6(3) yes
C11 . C12 H121 . 120.8 no
C13 . C12 H121 . 120.6 no
C12 . C13 C14 . 119.2(3) yes
C12 . C13 H131 . 119.7 no
C14 . C13 H131 . 121.1 no
C13 . C14 C15 . 119.0(3) yes
C13 . C14 H141 . 120.4 no
C15 . C14 H141 . 120.5 no
C14 . C15 N3 . 122.2(3) yes
C14 . C15 H151 . 119.7 no
N3 . C15 H151 . 118.0 no
C8 . C16 C17 . 109.22(9) yes
C8 . C16 C18 . 109.54(9) yes
C17 . C16 C18 . 109.52(9) yes
C8 . C16 C19 . 109.71(9) yes
C17 . C16 C19 . 109.51(9) yes
C18 . C16 C19 . 109.33(9) yes
C16 . C17 H171 . 110.5 no
C16 . C17 H173 . 110.3 no
H171 . C17 H173 . 109.4 no
C16 . C17 H172 . 108.9 no
H171 . C17 H172 . 108.5 no
H173 . C17 H172 . 109.3 no
C16 . C18 H181 . 108.2 no
C16 . C18 H182 . 109.8 no
H181 . C18 H182 . 109.5 no
C16 . C18 H183 . 109.4 no
H181 . C18 H183 . 109.9 no
H182 . C18 H183 . 110.0 no
C16 . C19 H191 . 108.9 no
C16 . C19 H192 . 111.1 no
H191 . C19 H192 . 107.8 no
C16 . C19 H193 . 110.4 no
H191 . C19 H193 . 108.7 no
H192 . C19 H193 . 109.9 no
C8 . C116 C117 . 109.45(9) yes
C8 . C116 C118 . 109.51(9) yes
C117 . C116 C118 . 109.46(9) yes
C8 . C116 C119 . 109.47(9) yes
C117 . C116 C119 . 109.46(9) yes
C118 . C116 C119 . 109.48(9) yes
C116 . C117 H1171 . 109.9 no
C116 . C117 H1172 . 109.4 no
H1171 . C117 H1172 . 109.0 no
C116 . C117 H1173 . 110.0 no
H1171 . C117 H1173 . 109.6 no
H1172 . C117 H1173 . 109.0 no
C116 . C118 H1182 . 109.0 no
C116 . C118 H1181 . 109.7 no
H1182 . C118 H1181 . 109.5 no
C116 . C118 H1183 . 109.7 no
H1182 . C118 H1183 . 109.2 no
H1181 . C118 H1183 . 109.8 no
C116 . C119 H1192 . 109.4 no
C116 . C119 H1191 . 109.9 no
H1192 . C119 H1191 . 109.5 no
C116 . C119 H1193 . 109.1 no
H1192 . C119 H1193 . 109.3 no
H1191 . C119 H1193 . 109.6 no
F1 . P1 F2 . 90.03(7) yes
F1 . P1 F3 . 179.80(7) yes
F2 . P1 F3 . 89.83(7) yes
F1 . P1 F4 . 90.13(7) yes
F2 . P1 F4 . 179.83(7) yes
F3 . P1 F4 . 90.00(7) yes
F1 . P1 F5 . 90.01(7) yes
F2 . P1 F5 . 89.88(8) yes
F3 . P1 F5 . 89.85(7) yes
F4 . P1 F5 . 90.07(8) yes
F1 . P1 F6 . 90.10(7) yes
F2 . P1 F6 . 90.08(8) yes
F3 . P1 F6 . 90.04(7) yes
F4 . P1 F6 . 89.97(8) yes
F5 . P1 F6 . 179.89(7) yes
F101 . P101 F102 . 90.03(7) yes
F101 . P101 F103 . 179.85(7) yes
F102 . P101 F103 . 89.86(7) yes
F101 . P101 F104 . 90.10(7) yes
F102 . P101 F104 . 179.87(7) yes
F103 . P101 F104 . 90.01(7) yes
F101 . P101 F105 . 90.01(8) yes
F102 . P101 F105 . 89.91(8) yes
F103 . P101 F105 . 89.89(8) yes
F104 . P101 F105 . 90.08(8) yes
F101 . P101 F106 . 90.08(8) yes
F102 . P101 F106 . 90.00(8) yes
F103 . P101 F106 . 90.01(8) yes
F104 . P101 F106 . 90.00(8) yes
F105 . P101 F106 . 179.87(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 6_656 2.200(2) yes
Zn1 N3 6_656 2.185(2) yes
Zn1 N2 6_656 2.078(2) yes
Zn1 N1 . 2.200(2) yes
Zn1 N2 . 2.078(2) yes
Zn1 N3 . 2.185(2) yes
N1 C1 . 1.336(4) yes
N1 C5 . 1.349(3) yes
N2 C6 . 1.339(3) yes
N2 C10 . 1.328(4) yes
N3 C11 . 1.345(4) yes
N3 C15 . 1.338(4) yes
C1 C2 . 1.380(4) yes
C1 H11 . 0.932 no
C2 C3 . 1.383(4) yes
C2 H21 . 0.925 no
C3 C4 . 1.389(4) yes
C3 H31 . 0.927 no
C4 C5 . 1.389(4) yes
C4 H41 . 0.937 no
C5 C6 . 1.490(4) yes
C6 C7 . 1.380(4) yes
C7 C8 . 1.402(4) yes
C7 H71 . 0.918 no
C8 C9 . 1.398(4) yes
C8 C16 . 1.540(4) yes
C8 C9 . 1.398(4) yes
C8 C116 . 1.525(7) yes
C9 C10 . 1.390(4) yes
C9 H91 . 0.933 no
C10 C11 . 1.494(4) yes
C11 C12 . 1.386(4) yes
C12 C13 . 1.390(4) yes
C12 H121 . 0.926 no
C13 C14 . 1.373(4) yes
C13 H131 . 0.939 no
C14 C15 . 1.391(4) yes
C14 H141 . 0.926 no
C15 H151 . 0.936 no
C16 C17 . 1.512(5) yes
C16 C18 . 1.540(5) yes
C16 C19 . 1.548(5) yes
C17 H171 . 0.966 no
C17 H173 . 0.968 no
C17 H172 . 0.959 no
C18 H181 . 0.959 no
C18 H182 . 0.963 no
C18 H183 . 0.972 no
C19 H191 . 0.954 no
C19 H192 . 0.963 no
C19 H193 . 0.968 no
C116 C117 . 1.527(9) yes
C116 C118 . 1.524(9) yes
C116 C119 . 1.518(9) yes
C117 H1171 . 0.962 no
C117 H1172 . 0.961 no
C117 H1173 . 0.961 no
C118 H1182 . 0.960 no
C118 H1181 . 0.962 no
C118 H1183 . 0.963 no
C119 H1192 . 0.959 no
C119 H1191 . 0.962 no
C119 H1193 . 0.958 no
P1 F1 . 1.598(4) yes
P1 F2 . 1.594(5) yes
P1 F3 . 1.615(6) yes
P1 F4 . 1.597(5) yes
P1 F5 . 1.612(4) yes
P1 F6 . 1.596(4) yes
P101 F101 . 1.615(7) yes
P101 F102 . 1.603(8) yes
P101 F103 . 1.614(8) yes
P101 F104 . 1.602(8) yes
P101 F105 . 1.593(7) yes
P101 F106 . 1.607(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C119 H1193 C4 3_655 139.5(3) 0.958 2.554 3.341(7) yes
