#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:59:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179874 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017010.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_7017010
loop_
_publ_author_name
'Tong, Lok H.'
'Pengo, Paolo'
'Clegg, William'
'Lowe, John P.'
'Raithby, Paul R.'
'Sanders, Jeremy K. M.'
'Pascu, Sofia I.'
_publ_section_title
;
 Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI):
 investigations by synchrotron X-ray diffraction and NMR spectroscopy.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10833
_journal_page_last               10842
_journal_paper_doi               10.1039/c1dt10880h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C60 H76 N4 Zn), C26 H30 N2 O4, C H2 Cl2'
_chemical_formula_sum            'C147 H184 Cl2 N10 O4 Zn2'
_chemical_formula_weight         2356.72
_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
_audit_creation_date             05-12-19
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                112.529(2)
_cell_angle_beta                 96.328(2)
_cell_angle_gamma                104.184(2)
_cell_formula_units_Z            1
_cell_length_a                   13.629(2)
_cell_length_b                   16.504(3)
_cell_length_c                   16.554(3)
_cell_measurement_reflns_used    6484
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.23
_cell_volume                     3246.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6709
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24110
_diffrn_reflns_theta_full        21.653
_diffrn_reflns_theta_max         23.536
_diffrn_reflns_theta_min         2.236
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       lath
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1489
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.042750
_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:
0.975 1.00 0.674
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0774
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0621
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6579
_reflns_number_total             11363
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.1476(3)
_cod_data_source_file            c1dt10880h.txt
_cod_data_source_block           san0006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7017010
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.17236(4) 0.00633(3) 0.04648(4) 0.0311 1.0000 Uani . .
N1 N 0.1054(2) 0.0814(2) -0.0015(2) 0.0336 1.0000 Uani . .
N2 N 0.1903(2) -0.0610(2) -0.0811(2) 0.0331 1.0000 Uani . .
N3 N 0.2515(2) -0.0619(2) 0.0957(2) 0.0324 1.0000 Uani . .
N4 N 0.1693(2) 0.0833(2) 0.1759(2) 0.0329 1.0000 Uani . .
N5 N 0.3903(2) 0.1763(2) 0.0969(3) 0.0430 1.0000 Uani . .
C1 C 0.0933(3) 0.0820(3) -0.0846(3) 0.0335 1.0000 Uani . .
C2 C 0.0430(3) 0.1502(3) -0.0851(3) 0.0379 1.0000 Uani . .
C3 C 0.0250(3) 0.1894(3) -0.0025(3) 0.0342 1.0000 Uani . .
C4 C 0.0649(3) 0.1472(3) 0.0502(3) 0.0324 1.0000 Uani . .
C5 C 0.0713(3) 0.1770(3) 0.1416(3) 0.0362 1.0000 Uani . .
C6 C 0.1223(3) 0.1505(2) 0.2001(3) 0.0346 1.0000 Uani . .
C7 C 0.1396(3) 0.1965(3) 0.2960(3) 0.0380 1.0000 Uani . .
C8 C 0.1980(3) 0.1569(3) 0.3314(3) 0.0380 1.0000 Uani . .
C9 C 0.2143(3) 0.0832(3) 0.2538(3) 0.0360 1.0000 Uani . .
C10 C 0.2662(3) 0.0199(3) 0.2582(3) 0.0355 1.0000 Uani . .
C11 C 0.2824(3) -0.0490(3) 0.1833(3) 0.0333 1.0000 Uani . .
C12 C 0.3349(3) -0.1171(3) 0.1839(3) 0.0353 1.0000 Uani . .
C13 C 0.3313(3) -0.1696(3) 0.0966(3) 0.0350 1.0000 Uani . .
C14 C 0.2810(3) -0.1343(2) 0.0421(3) 0.0344 1.0000 Uani . .
C15 C 0.2701(3) -0.1660(2) -0.0493(3) 0.0327 1.0000 Uani . .
C16 C 0.2294(3) -0.1338(2) -0.1070(3) 0.0318 1.0000 Uani . .
C17 C 0.2279(3) -0.1684(3) -0.2008(3) 0.0363 1.0000 Uani . .
C18 C 0.1892(3) -0.1150(3) -0.2332(3) 0.0415 1.0000 Uani . .
C19 C 0.1659(3) -0.0468(3) -0.1563(3) 0.0348 1.0000 Uani . .
C20 C 0.1256(3) 0.0248(3) -0.1565(3) 0.0377 1.0000 Uani . .
C21 C 0.1238(3) 0.0445(3) -0.2374(3) 0.0375 1.0000 Uani . .
C22 C 0.2103(3) 0.1069(3) -0.2401(3) 0.0437 1.0000 Uani . .
C23 C 0.2120(4) 0.1300(3) -0.3129(3) 0.0518 1.0000 Uani . .
C24 C 0.1257(4) 0.0908(3) -0.3820(3) 0.0551 1.0000 Uani . .
C25 C 0.0388(4) 0.0289(3) -0.3804(3) 0.0531 1.0000 Uani . .
C26 C 0.0369(3) 0.0055(3) -0.3085(3) 0.0480 1.0000 Uani . .
C27 C 0.3071(3) 0.0273(3) 0.3486(3) 0.0368 1.0000 Uani . .
C28 C 0.4074(3) 0.0832(3) 0.3977(3) 0.0480 1.0000 Uani . .
C29 C 0.4431(4) 0.0892(4) 0.4811(4) 0.0624 1.0000 Uani . .
C30 C 0.3802(4) 0.0410(4) 0.5187(3) 0.0630 1.0000 Uani . .
C31 C 0.2809(4) -0.0153(3) 0.4712(3) 0.0555 1.0000 Uani . .
C32 C 0.2441(3) -0.0220(3) 0.3859(3) 0.0419 1.0000 Uani . .
C33 C 0.2335(4) 0.1864(3) 0.4291(3) 0.0544 1.0000 Uani . .
C34 C 0.3883(4) -0.1269(3) 0.2615(3) 0.0486 1.0000 Uani . .
C35 C 0.1732(4) -0.1290(3) -0.3292(3) 0.0541 1.0000 Uani . .
C36 C 0.0134(4) 0.1786(4) -0.1584(3) 0.0576 1.0000 Uani . .
C37 C -0.0186(3) 0.2680(3) 0.0343(3) 0.0360 1.0000 Uani . .
C38 C 0.0655(3) 0.3614(3) 0.0779(3) 0.0390 1.0000 Uani . .
C39 C 0.0229(3) 0.4421(3) 0.1100(3) 0.0426 1.0000 Uani . .
C40 C 0.1050(3) 0.5353(3) 0.1618(3) 0.0453 1.0000 Uani . .
C41 C 0.0636(4) 0.6168(3) 0.1895(4) 0.0555 1.0000 Uani . .
C42 C 0.1454(4) 0.7087(3) 0.2453(4) 0.0599 1.0000 Uani . .
C43 C 0.1036(3) 0.2780(3) 0.3448(3) 0.0414 1.0000 Uani . .
C44 C 0.1820(3) 0.3695(3) 0.3597(3) 0.0435 1.0000 Uani . .
C45 C 0.1452(4) 0.4534(3) 0.3987(3) 0.0467 1.0000 Uani . .
C46 C 0.2282(4) 0.5420(3) 0.4187(3) 0.0522 1.0000 Uani . .
C47 C 0.1939(4) 0.6289(3) 0.4538(4) 0.0602 1.0000 Uani . .
C48 C 0.2818(5) 0.7164(4) 0.4748(4) 0.0726 1.0000 Uani . .
C49 C 0.2613(3) -0.2509(3) -0.2516(3) 0.0422 1.0000 Uani . .
C50 C 0.1771(3) -0.3426(3) -0.2767(3) 0.0427 1.0000 Uani . .
C51 C 0.2164(4) -0.4254(3) -0.3130(3) 0.0473 1.0000 Uani . .
C52 C 0.1319(5) -0.5164(3) -0.3399(4) 0.0615 1.0000 Uani . .
C53 C 0.1686(6) -0.6007(4) -0.3724(4) 0.0742 1.0000 Uani . .
C54 C 0.0815(7) -0.6902(4) -0.3989(5) 0.1097 1.0000 Uani . .
C55 C 0.3729(3) -0.2503(3) 0.0587(3) 0.0384 1.0000 Uani . .
C56 C 0.2869(3) -0.3437(3) 0.0160(3) 0.0430 1.0000 Uani . .
C57 C 0.3270(3) -0.4245(3) -0.0266(3) 0.0451 1.0000 Uani . .
C58 C 0.2394(4) -0.5163(3) -0.0763(4) 0.0587 1.0000 Uani . .
C59 C 0.2747(4) -0.6008(3) -0.1233(4) 0.0598 1.0000 Uani . .
C60 C 0.3377(6) -0.6234(4) -0.0606(5) 0.0867 1.0000 Uani . .
C61 C 0.3880(3) 0.1459(3) 0.0056(3) 0.0400 1.0000 Uani . .
C62 C 0.4322(3) 0.0702(3) -0.0355(3) 0.0364 1.0000 Uani . .
C63 C 0.4780(3) 0.0360(3) 0.0200(3) 0.0319 1.0000 Uani . .
C64 C 0.4835(3) 0.0710(3) 0.1119(3) 0.0374 1.0000 Uani . .
C65 C 0.4404(3) 0.1481(3) 0.1550(3) 0.0410 1.0000 Uani . .
C66 C 0.4285(3) 0.0343(3) -0.1253(3) 0.0399 1.0000 Uani . .
C67 C 0.5302(3) 0.0376(3) 0.1669(3) 0.0405 1.0000 Uani . .
C68 C 0.3498(3) 0.2543(3) 0.1376(3) 0.0474 1.0000 Uani . .
C69 C 0.4328(3) 0.3462(3) 0.1613(4) 0.0529 1.0000 Uani . .
C70 C 0.3925(3) 0.4282(3) 0.2020(4) 0.0573 1.0000 Uani . .
C71 C 0.4731(4) 0.5189(3) 0.2215(4) 0.0547 1.0000 Uani . .
C72 C 0.4388(4) 0.6037(3) 0.2649(4) 0.0636 1.0000 Uani . .
C73 C 0.5239(4) 0.6934(3) 0.2889(4) 0.0647 1.0000 Uani . .
O1 O 0.4484(2) 0.1848(2) 0.2355(2) 0.0527 1.0000 Uani . .
O2 O 0.3530(2) 0.1821(2) -0.0372(2) 0.0491 1.0000 Uani . .
C74 C 0.4726(16) 0.3526(7) 0.4193(8) 0.166(2) 0.5000 Uiso D U
Cl1 Cl 0.4611(5) 0.3778(5) 0.5188(5) 0.1659(19) 0.5000 Uiso D U
Cl2 Cl 0.5427(5) 0.4234(5) 0.3925(5) 0.173(2) 0.5000 Uiso D U
H51 H 0.0348 0.2231 0.1688 0.0441 1.0000 Uiso . .
H151 H 0.2950 -0.2201 -0.0783 0.0372 1.0000 Uiso . .
H221 H 0.2728 0.1361 -0.1890 0.0517 1.0000 Uiso . .
H231 H 0.2756 0.1746 -0.3146 0.0625 1.0000 Uiso . .
H241 H 0.1260 0.1075 -0.4340 0.0687 1.0000 Uiso . .
H251 H -0.0236 0.0004 -0.4315 0.0613 1.0000 Uiso . .
H261 H -0.0269 -0.0395 -0.3076 0.0544 1.0000 Uiso . .
H281 H 0.4537 0.1190 0.3719 0.0534 1.0000 Uiso . .
H291 H 0.5154 0.1290 0.5153 0.0709 1.0000 Uiso . .
H301 H 0.4068 0.0470 0.5801 0.0758 1.0000 Uiso . .
H311 H 0.2355 -0.0511 0.4977 0.0702 1.0000 Uiso . .
H321 H 0.1721 -0.0626 0.3513 0.0519 1.0000 Uiso . .
H331 H 0.2751 0.1475 0.4391 0.0725 1.0000 Uiso . .
H332 H 0.2776 0.2527 0.4579 0.0725 1.0000 Uiso . .
H333 H 0.1718 0.1790 0.4563 0.0725 1.0000 Uiso . .
H341 H 0.4158 -0.1804 0.2390 0.0586 1.0000 Uiso . .
H342 H 0.4471 -0.0692 0.2992 0.0586 1.0000 Uiso . .
H343 H 0.3378 -0.1378 0.2986 0.0586 1.0000 Uiso . .
H351 H 0.1442 -0.0812 -0.3359 0.0669 1.0000 Uiso . .
H352 H 0.2412 -0.1231 -0.3475 0.0669 1.0000 Uiso . .
H353 H 0.1235 -0.1919 -0.3684 0.0669 1.0000 Uiso . .
H361 H -0.0202 0.2280 -0.1354 0.0725 1.0000 Uiso . .
H362 H 0.0771 0.2028 -0.1774 0.0725 1.0000 Uiso . .
H363 H -0.0364 0.1240 -0.2110 0.0725 1.0000 Uiso . .
H371 H -0.0679 0.2667 -0.0160 0.0441 1.0000 Uiso . .
H372 H -0.0569 0.2599 0.0803 0.0441 1.0000 Uiso . .
H381 H 0.1068 0.3674 0.0330 0.0489 1.0000 Uiso . .
H382 H 0.1118 0.3640 0.1307 0.0489 1.0000 Uiso . .
H391 H -0.0175 0.4429 0.0562 0.0518 1.0000 Uiso . .
H392 H -0.0244 0.4324 0.1497 0.0518 1.0000 Uiso . .
H401 H 0.1548 0.5433 0.1232 0.0549 1.0000 Uiso . .
H402 H 0.1426 0.5356 0.2173 0.0549 1.0000 Uiso . .
H411 H 0.0296 0.6188 0.1339 0.0643 1.0000 Uiso . .
H412 H 0.0109 0.6072 0.2252 0.0643 1.0000 Uiso . .
H421 H 0.1122 0.7588 0.2609 0.0689 1.0000 Uiso . .
H422 H 0.1985 0.7199 0.2104 0.0689 1.0000 Uiso . .
H423 H 0.1798 0.7083 0.3017 0.0689 1.0000 Uiso . .
H431 H 0.0945 0.2797 0.4045 0.0550 1.0000 Uiso . .
H432 H 0.0356 0.2704 0.3085 0.0550 1.0000 Uiso . .
H441 H 0.2470 0.3799 0.4019 0.0538 1.0000 Uiso . .
H442 H 0.1975 0.3640 0.3005 0.0538 1.0000 Uiso . .
H451 H 0.1244 0.4568 0.4557 0.0580 1.0000 Uiso . .
H452 H 0.0838 0.4462 0.3545 0.0580 1.0000 Uiso . .
H461 H 0.2879 0.5501 0.4650 0.0613 1.0000 Uiso . .
H462 H 0.2514 0.5365 0.3621 0.0613 1.0000 Uiso . .
H471 H 0.1693 0.6344 0.5099 0.0755 1.0000 Uiso . .
H472 H 0.1355 0.6224 0.4071 0.0755 1.0000 Uiso . .
H481 H 0.2560 0.7710 0.4974 0.0867 1.0000 Uiso . .
H482 H 0.3404 0.7239 0.5218 0.0867 1.0000 Uiso . .
H483 H 0.3066 0.7118 0.4191 0.0867 1.0000 Uiso . .
H491 H 0.2778 -0.2478 -0.3080 0.0481 1.0000 Uiso . .
H492 H 0.3249 -0.2485 -0.2133 0.0481 1.0000 Uiso . .
H501 H 0.1185 -0.3500 -0.3237 0.0494 1.0000 Uiso . .
H502 H 0.1514 -0.3408 -0.2219 0.0494 1.0000 Uiso . .
H511 H 0.2436 -0.4263 -0.3669 0.0590 1.0000 Uiso . .
H512 H 0.2738 -0.4188 -0.2654 0.0590 1.0000 Uiso . .
H521 H 0.0762 -0.5238 -0.3892 0.0776 1.0000 Uiso . .
H522 H 0.1025 -0.5137 -0.2865 0.0776 1.0000 Uiso . .
H531 H 0.1980 -0.6039 -0.4259 0.0948 1.0000 Uiso . .
H532 H 0.2239 -0.5940 -0.3232 0.0948 1.0000 Uiso . .
H541 H 0.1097 -0.7434 -0.4198 0.1415 1.0000 Uiso . .
H542 H 0.0258 -0.6980 -0.4485 0.1415 1.0000 Uiso . .
H543 H 0.0517 -0.6881 -0.3459 0.1415 1.0000 Uiso . .
H551 H 0.4227 -0.2494 0.1084 0.0466 1.0000 Uiso . .
H552 H 0.4102 -0.2432 0.0119 0.0466 1.0000 Uiso . .
H561 H 0.2522 -0.3522 0.0637 0.0507 1.0000 Uiso . .
H562 H 0.2351 -0.3432 -0.0314 0.0507 1.0000 Uiso . .
H571 H 0.3736 -0.4288 0.0217 0.0556 1.0000 Uiso . .
H572 H 0.3674 -0.4133 -0.0702 0.0556 1.0000 Uiso . .
H581 H 0.2005 -0.5275 -0.0318 0.0669 1.0000 Uiso . .
H582 H 0.1919 -0.5105 -0.1229 0.0669 1.0000 Uiso . .
H591 H 0.2115 -0.6554 -0.1585 0.0702 1.0000 Uiso . .
H592 H 0.3173 -0.5884 -0.1652 0.0702 1.0000 Uiso . .
H601 H 0.3579 -0.6788 -0.0957 0.1123 1.0000 Uiso . .
H602 H 0.2959 -0.6368 -0.0186 0.1123 1.0000 Uiso . .
H603 H 0.4018 -0.5698 -0.0254 0.1123 1.0000 Uiso . .
H661 H 0.3955 0.0599 -0.1629 0.0511 1.0000 Uiso . .
H671 H 0.5342 0.0639 0.2330 0.0447 1.0000 Uiso . .
H681 H 0.3286 0.2540 0.1934 0.0567 1.0000 Uiso . .
H682 H 0.2880 0.2474 0.0939 0.0567 1.0000 Uiso . .
H691 H 0.4940 0.3533 0.2056 0.0650 1.0000 Uiso . .
H692 H 0.4547 0.3457 0.1055 0.0650 1.0000 Uiso . .
H701 H 0.3737 0.4304 0.2594 0.0686 1.0000 Uiso . .
H702 H 0.3293 0.4196 0.1588 0.0686 1.0000 Uiso . .
H711 H 0.5370 0.5256 0.2627 0.0638 1.0000 Uiso . .
H712 H 0.4899 0.5166 0.1635 0.0638 1.0000 Uiso . .
H721 H 0.4176 0.6042 0.3210 0.0733 1.0000 Uiso . .
H722 H 0.3780 0.5995 0.2221 0.0733 1.0000 Uiso . .
H731 H 0.4972 0.7466 0.3171 0.0762 1.0000 Uiso . .
H732 H 0.5850 0.6987 0.3322 0.0762 1.0000 Uiso . .
H733 H 0.5453 0.6940 0.2333 0.0762 1.0000 Uiso . .
H741 H 0.4992 0.2982 0.4015 0.1996 0.5000 Uiso . .
H742 H 0.4008 0.3334 0.3820 0.1996 0.5000 Uiso . .
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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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
_geom_angle_publ_flag
N1 . Zn1 N2 86.89(13) yes
N1 . Zn1 N3 175.25(13) yes
N2 . Zn1 N3 92.42(13) yes
N1 . Zn1 N4 92.94(13) yes
N2 . Zn1 N4 173.96(13) yes
N3 . Zn1 N4 87.25(13) yes
Zn1 . N1 C1 130.4(3) yes
Zn1 . N1 C4 123.2(3) yes
C1 . N1 C4 106.3(3) yes
Zn1 . N2 C16 124.0(3) yes
Zn1 . N2 C19 129.6(3) yes
C16 . N2 C19 106.4(3) yes
Zn1 . N3 C11 129.6(2) yes
Zn1 . N3 C14 123.3(3) yes
C11 . N3 C14 107.1(3) yes
Zn1 . N4 C6 123.8(3) yes
Zn1 . N4 C9 129.6(2) yes
C6 . N4 C9 106.5(3) yes
C61 . N5 C65 125.4(4) yes
C61 . N5 C68 116.5(4) yes
C65 . N5 C68 117.5(4) yes
N1 . C1 C2 109.7(3) yes
N1 . C1 C20 123.8(4) yes
C2 . C1 C20 126.5(4) yes
C1 . C2 C3 107.1(4) yes
C1 . C2 C36 130.9(4) yes
C3 . C2 C36 122.0(4) yes
C2 . C3 C4 107.0(3) yes
C2 . C3 C37 128.6(4) yes
C4 . C3 C37 124.2(4) yes
C3 . C4 N1 109.9(4) yes
C3 . C4 C5 123.8(4) yes
N1 . C4 C5 125.9(4) yes
C4 . C5 C6 127.8(4) yes
C4 . C5 H51 116.1 no
C6 . C5 H51 116.1 no
C5 . C6 N4 125.7(4) yes
C5 . C6 C7 123.5(3) yes
N4 . C6 C7 110.7(4) yes
C6 . C7 C8 107.4(3) yes
C6 . C7 C43 124.1(4) yes
C8 . C7 C43 128.3(4) yes
C7 . C8 C9 105.7(4) yes
C7 . C8 C33 123.8(4) yes
C9 . C8 C33 130.6(4) yes
C8 . C9 N4 109.6(3) yes
C8 . C9 C10 125.8(4) yes
N4 . C9 C10 124.6(4) yes
C9 . C10 C11 124.7(4) yes
C9 . C10 C27 117.5(3) yes
C11 . C10 C27 117.8(3) yes
C10 . C11 N3 124.0(3) yes
C10 . C11 C12 127.0(4) yes
N3 . C11 C12 109.0(3) yes
C11 . C12 C13 106.2(4) yes
C11 . C12 C34 129.5(4) yes
C13 . C12 C34 124.2(4) yes
C12 . C13 C14 107.9(3) yes
C12 . C13 C55 128.5(4) yes
C14 . C13 C55 123.6(4) yes
C13 . C14 N3 109.8(4) yes
C13 . C14 C15 124.5(4) yes
N3 . C14 C15 125.6(4) yes
C14 . C15 C16 129.3(4) yes
C14 . C15 H151 115.4 no
C16 . C15 H151 115.4 no
C15 . C16 N2 124.6(4) yes
C15 . C16 C17 124.7(3) yes
N2 . C16 C17 110.6(4) yes
C16 . C17 C18 107.5(3) yes
C16 . C17 C49 124.2(4) yes
C18 . C17 C49 128.3(4) yes
C17 . C18 C19 105.8(4) yes
C17 . C18 C35 124.8(4) yes
C19 . C18 C35 129.5(4) yes
C18 . C19 N2 109.7(3) yes
C18 . C19 C20 126.6(4) yes
N2 . C19 C20 123.7(4) yes
C19 . C20 C1 125.0(4) yes
C19 . C20 C21 117.5(3) yes
C1 . C20 C21 117.3(3) yes
C20 . C21 C22 118.6(4) yes
C20 . C21 C26 122.8(4) yes
C22 . C21 C26 118.6(4) yes
C21 . C22 C23 121.2(4) yes
C21 . C22 H221 119.4 no
C23 . C22 H221 119.4 no
C22 . C23 C24 119.1(4) yes
C22 . C23 H231 120.4 no
C24 . C23 H231 120.4 no
C23 . C24 C25 120.6(4) yes
C23 . C24 H241 119.7 no
C25 . C24 H241 119.7 no
C24 . C25 C26 120.4(4) yes
C24 . C25 H251 119.8 no
C26 . C25 H251 119.8 no
C21 . C26 C25 120.0(4) yes
C21 . C26 H261 120.0 no
C25 . C26 H261 120.0 no
C10 . C27 C28 121.5(4) yes
C10 . C27 C32 119.7(4) yes
C28 . C27 C32 118.8(4) yes
C27 . C28 C29 120.4(4) yes
C27 . C28 H281 119.8 no
C29 . C28 H281 119.8 no
C28 . C29 C30 120.9(5) yes
C28 . C29 H291 119.6 no
C30 . C29 H291 119.6 no
C29 . C30 C31 119.9(5) yes
C29 . C30 H301 120.0 no
C31 . C30 H301 120.0 no
C30 . C31 C32 119.5(5) yes
C30 . C31 H311 120.3 no
C32 . C31 H311 120.3 no
C31 . C32 C27 120.5(4) yes
C31 . C32 H321 119.7 no
C27 . C32 H321 119.7 no
C8 . C33 H331 109.5 no
C8 . C33 H332 109.5 no
H331 . C33 H332 109.5 no
C8 . C33 H333 109.5 no
H331 . C33 H333 109.5 no
H332 . C33 H333 109.5 no
C12 . C34 H341 109.5 no
C12 . C34 H342 109.5 no
H341 . C34 H342 109.5 no
C12 . C34 H343 109.5 no
H341 . C34 H343 109.5 no
H342 . C34 H343 109.5 no
C18 . C35 H351 109.5 no
C18 . C35 H352 109.5 no
H351 . C35 H352 109.5 no
C18 . C35 H353 109.5 no
H351 . C35 H353 109.5 no
H352 . C35 H353 109.5 no
C2 . C36 H361 109.5 no
C2 . C36 H362 109.5 no
H361 . C36 H362 109.5 no
C2 . C36 H363 109.5 no
H361 . C36 H363 109.5 no
H362 . C36 H363 109.5 no
C3 . C37 C38 112.4(3) yes
C3 . C37 H371 108.7 no
C38 . C37 H371 108.7 no
C3 . C37 H372 108.7 no
C38 . C37 H372 108.7 no
H371 . C37 H372 109.5 no
C37 . C38 C39 113.4(3) yes
C37 . C38 H381 108.5 no
C39 . C38 H381 108.5 no
C37 . C38 H382 108.5 no
C39 . C38 H382 108.5 no
H381 . C38 H382 109.5 no
C38 . C39 C40 114.4(3) yes
C38 . C39 H391 108.2 no
C40 . C39 H391 108.2 no
C38 . C39 H392 108.2 no
C40 . C39 H392 108.2 no
H391 . C39 H392 109.5 no
C39 . C40 C41 114.8(4) yes
C39 . C40 H401 108.1 no
C41 . C40 H401 108.1 no
C39 . C40 H402 108.1 no
C41 . C40 H402 108.1 no
H401 . C40 H402 109.5 no
C40 . C41 C42 114.2(4) yes
C40 . C41 H411 108.3 no
C42 . C41 H411 108.3 no
C40 . C41 H412 108.3 no
C42 . C41 H412 108.3 no
H411 . C41 H412 109.5 no
C41 . C42 H421 109.5 no
C41 . C42 H422 109.5 no
H421 . C42 H422 109.5 no
C41 . C42 H423 109.5 no
H421 . C42 H423 109.5 no
H422 . C42 H423 109.5 no
C7 . C43 C44 111.8(3) yes
C7 . C43 H431 108.9 no
C44 . C43 H431 108.9 no
C7 . C43 H432 108.9 no
C44 . C43 H432 108.9 no
H431 . C43 H432 109.5 no
C43 . C44 C45 114.7(3) yes
C43 . C44 H441 108.2 no
C45 . C44 H441 108.2 no
C43 . C44 H442 108.2 no
C45 . C44 H442 108.2 no
H441 . C44 H442 109.5 no
C44 . C45 C46 112.3(4) yes
C44 . C45 H451 108.8 no
C46 . C45 H451 108.8 no
C44 . C45 H452 108.8 no
C46 . C45 H452 108.8 no
H451 . C45 H452 109.5 no
C45 . C46 C47 114.7(4) yes
C45 . C46 H461 108.1 no
C47 . C46 H461 108.1 no
C45 . C46 H462 108.1 no
C47 . C46 H462 108.1 no
H461 . C46 H462 109.5 no
C46 . C47 C48 112.2(4) yes
C46 . C47 H471 108.8 no
C48 . C47 H471 108.8 no
C46 . C47 H472 108.8 no
C48 . C47 H472 108.8 no
H471 . C47 H472 109.5 no
C47 . C48 H481 109.5 no
C47 . C48 H482 109.5 no
H481 . C48 H482 109.5 no
C47 . C48 H483 109.5 no
H481 . C48 H483 109.5 no
H482 . C48 H483 109.5 no
C17 . C49 C50 112.5(3) yes
C17 . C49 H491 108.7 no
C50 . C49 H491 108.7 no
C17 . C49 H492 108.7 no
C50 . C49 H492 108.7 no
H491 . C49 H492 109.5 no
C49 . C50 C51 112.8(3) yes
C49 . C50 H501 108.6 no
C51 . C50 H501 108.6 no
C49 . C50 H502 108.6 no
C51 . C50 H502 108.6 no
H501 . C50 H502 109.5 no
C50 . C51 C52 112.6(4) yes
C50 . C51 H511 108.7 no
C52 . C51 H511 108.7 no
C50 . C51 H512 108.7 no
C52 . C51 H512 108.7 no
H511 . C51 H512 109.5 no
C51 . C52 C53 114.5(5) yes
C51 . C52 H521 108.2 no
C53 . C52 H521 108.2 no
C51 . C52 H522 108.2 no
C53 . C52 H522 108.2 no
H521 . C52 H522 109.5 no
C52 . C53 C54 112.7(5) yes
C52 . C53 H531 108.7 no
C54 . C53 H531 108.7 no
C52 . C53 H532 108.7 no
C54 . C53 H532 108.7 no
H531 . C53 H532 109.5 no
C53 . C54 H541 109.5 no
C53 . C54 H542 109.5 no
H541 . C54 H542 109.5 no
C53 . C54 H543 109.5 no
H541 . C54 H543 109.5 no
H542 . C54 H543 109.5 no
C13 . C55 C56 112.7(3) yes
C13 . C55 H551 108.7 no
C56 . C55 H551 108.7 no
C13 . C55 H552 108.7 no
C56 . C55 H552 108.7 no
H551 . C55 H552 109.5 no
C55 . C56 C57 113.1(3) yes
C55 . C56 H561 108.6 no
C57 . C56 H561 108.6 no
C55 . C56 H562 108.6 no
C57 . C56 H562 108.6 no
H561 . C56 H562 109.5 no
C56 . C57 C58 112.6(3) yes
C56 . C57 H571 108.7 no
C58 . C57 H571 108.7 no
C56 . C57 H572 108.7 no
C58 . C57 H572 108.7 no
H571 . C57 H572 109.5 no
C57 . C58 C59 115.2(4) yes
C57 . C58 H581 108.0 no
C59 . C58 H581 108.0 no
C57 . C58 H582 108.0 no
C59 . C58 H582 108.0 no
H581 . C58 H582 109.5 no
C58 . C59 C60 113.9(5) yes
C58 . C59 H591 108.4 no
C60 . C59 H591 108.4 no
C58 . C59 H592 108.4 no
C60 . C59 H592 108.4 no
H591 . C59 H592 109.5 no
C59 . C60 H601 109.5 no
C59 . C60 H602 109.5 no
H601 . C60 H602 109.5 no
C59 . C60 H603 109.5 no
H601 . C60 H603 109.5 no
H602 . C60 H603 109.5 no
N5 . C61 C62 117.3(4) yes
N5 . C61 O2 120.6(4) yes
C62 . C61 O2 122.1(4) yes
C61 . C62 C63 118.8(4) yes
C61 . C62 C66 120.4(4) yes
C63 . C62 C66 120.8(4) yes
C63 2_655 C63 C62 118.4(5) yes
C63 2_655 C63 C64 119.1(5) yes
C62 . C63 C64 122.5(4) yes
C63 . C64 C65 119.6(4) yes
C63 . C64 C67 122.2(4) yes
C65 . C64 C67 118.1(4) yes
C64 . C65 N5 116.1(4) yes
C64 . C65 O1 122.4(4) yes
N5 . C65 O1 121.5(4) yes
C67 2_655 C66 C62 122.1(4) yes
C67 2_655 C66 H661 119.0 no
C62 . C66 H661 119.0 no
C66 2_655 C67 C64 117.4(4) yes
C66 2_655 C67 H671 121.3 no
C64 . C67 H671 121.3 no
N5 . C68 C69 110.6(3) yes
N5 . C68 H681 109.2 no
C69 . C68 H681 109.2 no
N5 . C68 H682 109.2 no
C69 . C68 H682 109.2 no
H681 . C68 H682 109.5 no
C68 . C69 C70 111.8(3) yes
C68 . C69 H691 108.9 no
C70 . C69 H691 108.9 no
C68 . C69 H692 108.9 no
C70 . C69 H692 108.9 no
H691 . C69 H692 109.5 no
C69 . C70 C71 111.8(3) yes
C69 . C70 H701 108.9 no
C71 . C70 H701 108.9 no
C69 . C70 H702 108.9 no
C71 . C70 H702 108.9 no
H701 . C70 H702 109.5 no
C70 . C71 C72 114.4(4) yes
C70 . C71 H711 108.2 no
C72 . C71 H711 108.2 no
C70 . C71 H712 108.2 no
C72 . C71 H712 108.2 no
H711 . C71 H712 109.5 no
C71 . C72 C73 112.8(4) yes
C71 . C72 H721 108.6 no
C73 . C72 H721 108.6 no
C71 . C72 H722 108.6 no
C73 . C72 H722 108.6 no
H721 . C72 H722 109.5 no
C72 . C73 H731 109.5 no
C72 . C73 H732 109.5 no
H731 . C73 H732 109.5 no
C72 . C73 H733 109.5 no
H731 . C73 H733 109.5 no
H732 . C73 H733 109.5 no
Cl1 . C74 Cl2 122.0(2) yes
Cl1 . C74 H741 106.3 no
Cl2 . C74 H741 106.3 no
Cl1 . C74 H742 106.3 no
Cl2 . C74 H742 106.3 no
H741 . C74 H742 109.2 no
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 . 2.037(3) yes
Zn1 N2 . 2.050(3) yes
Zn1 N3 . 2.050(3) yes
Zn1 N4 . 2.041(3) yes
N1 C1 . 1.370(5) yes
N1 C4 . 1.380(5) yes
N2 C16 . 1.371(5) yes
N2 C19 . 1.374(5) yes
N3 C11 . 1.381(5) yes
N3 C14 . 1.370(5) yes
N4 C6 . 1.365(5) yes
N4 C9 . 1.367(5) yes
N5 C61 . 1.392(6) yes
N5 C65 . 1.401(6) yes
N5 C68 . 1.478(5) yes
C1 C2 . 1.456(5) yes
C1 C20 . 1.401(6) yes
C2 C3 . 1.350(6) yes
C2 C36 . 1.510(7) yes
C3 C4 . 1.445(6) yes
C3 C37 . 1.504(5) yes
C4 C5 . 1.384(6) yes
C5 C6 . 1.393(6) yes
C5 H51 . 1.000 no
C6 C7 . 1.434(6) yes
C7 C8 . 1.360(6) yes
C7 C43 . 1.511(5) yes
C8 C9 . 1.476(5) yes
C8 C33 . 1.482(7) yes
C9 C10 . 1.416(5) yes
C10 C11 . 1.409(6) yes
C10 C27 . 1.485(6) yes
C11 C12 . 1.474(5) yes
C12 C13 . 1.358(6) yes
C12 C34 . 1.491(6) yes
C13 C14 . 1.445(6) yes
C13 C55 . 1.516(5) yes
C14 C15 . 1.376(6) yes
C15 C16 . 1.384(6) yes
C15 H151 . 1.000 no
C16 C17 . 1.430(6) yes
C17 C18 . 1.367(6) yes
C17 C49 . 1.510(6) yes
C18 C19 . 1.469(6) yes
C18 C35 . 1.498(7) yes
C19 C20 . 1.419(6) yes
C20 C21 . 1.492(6) yes
C21 C22 . 1.380(6) yes
C21 C26 . 1.393(6) yes
C22 C23 . 1.399(6) yes
C22 H221 . 1.000 no
C23 C24 . 1.368(7) yes
C23 H231 . 1.000 no
C24 C25 . 1.372(7) yes
C24 H241 . 1.000 no
C25 C26 . 1.387(7) yes
C25 H251 . 1.000 no
C26 H261 . 1.000 no
C27 C28 . 1.395(6) yes
C27 C32 . 1.392(6) yes
C28 C29 . 1.368(7) yes
C28 H281 . 1.000 no
C29 C30 . 1.385(8) yes
C29 H291 . 1.000 no
C30 C31 . 1.379(7) yes
C30 H301 . 1.000 no
C31 C32 . 1.399(7) yes
C31 H311 . 1.000 no
C32 H321 . 1.000 no
C33 H331 . 1.000 no
C33 H332 . 1.000 no
C33 H333 . 1.000 no
C34 H341 . 1.000 no
C34 H342 . 1.000 no
C34 H343 . 1.000 no
C35 H351 . 1.000 no
C35 H352 . 1.000 no
C35 H353 . 1.000 no
C36 H361 . 1.000 no
C36 H362 . 1.000 no
C36 H363 . 1.000 no
C37 C38 . 1.520(6) yes
C37 H371 . 1.000 no
C37 H372 . 1.000 no
C38 C39 . 1.516(6) yes
C38 H381 . 1.000 no
C38 H382 . 1.000 no
C39 C40 . 1.512(6) yes
C39 H391 . 1.000 no
C39 H392 . 1.000 no
C40 C41 . 1.514(6) yes
C40 H401 . 1.000 no
C40 H402 . 1.000 no
C41 C42 . 1.505(7) yes
C41 H411 . 1.000 no
C41 H412 . 1.000 no
C42 H421 . 1.000 no
C42 H422 . 1.000 no
C42 H423 . 1.000 no
C43 C44 . 1.533(6) yes
C43 H431 . 1.000 no
C43 H432 . 1.000 no
C44 C45 . 1.521(6) yes
C44 H441 . 1.000 no
C44 H442 . 1.000 no
C45 C46 . 1.504(6) yes
C45 H451 . 1.000 no
C45 H452 . 1.000 no
C46 C47 . 1.537(6) yes
C46 H461 . 1.000 no
C46 H462 . 1.000 no
C47 C48 . 1.522(8) yes
C47 H471 . 1.000 no
C47 H472 . 1.000 no
C48 H481 . 1.000 no
C48 H482 . 1.000 no
C48 H483 . 1.000 no
C49 C50 . 1.530(6) yes
C49 H491 . 1.000 no
C49 H492 . 1.000 no
C50 C51 . 1.523(6) yes
C50 H501 . 1.000 no
C50 H502 . 1.000 no
C51 C52 . 1.519(7) yes
C51 H511 . 1.000 no
C51 H512 . 1.000 no
C52 C53 . 1.516(7) yes
C52 H521 . 1.000 no
C52 H522 . 1.000 no
C53 C54 . 1.521(9) yes
C53 H531 . 1.000 no
C53 H532 . 1.000 no
C54 H541 . 1.000 no
C54 H542 . 1.000 no
C54 H543 . 1.000 no
C55 C56 . 1.531(6) yes
C55 H551 . 1.000 no
C55 H552 . 1.000 no
C56 C57 . 1.515(6) yes
C56 H561 . 1.000 no
C56 H562 . 1.000 no
C57 C58 . 1.529(6) yes
C57 H571 . 1.000 no
C57 H572 . 1.000 no
C58 C59 . 1.537(6) yes
C58 H581 . 1.000 no
C58 H582 . 1.000 no
C59 C60 . 1.487(9) yes
C59 H591 . 1.000 no
C59 H592 . 1.000 no
C60 H601 . 1.000 no
C60 H602 . 1.000 no
C60 H603 . 1.000 no
C61 C62 . 1.482(6) yes
C61 O2 . 1.215(5) yes
C62 C63 . 1.413(6) yes
C62 C66 . 1.362(6) yes
C63 C63 2_655 1.430(8) yes
C63 C64 . 1.392(6) yes
C64 C65 . 1.495(6) yes
C64 C67 . 1.401(6) yes
C65 O1 . 1.212(6) yes
C66 C67 2_655 1.410(6) yes
C66 H661 . 1.000 no
C67 H671 . 1.000 no
C68 C69 . 1.529(6) yes
C68 H681 . 1.000 no
C68 H682 . 1.000 no
C69 C70 . 1.528(6) yes
C69 H691 . 1.000 no
C69 H692 . 1.000 no
C70 C71 . 1.516(6) yes
C70 H701 . 1.000 no
C70 H702 . 1.000 no
C71 C72 . 1.522(7) yes
C71 H711 . 1.000 no
C71 H712 . 1.000 no
C72 C73 . 1.517(7) yes
C72 H721 . 1.000 no
C72 H722 . 1.000 no
C73 H731 . 1.000 no
C73 H732 . 1.000 no
C73 H733 . 1.000 no
C74 Cl1 . 1.573(13) yes
C74 Cl2 . 1.554(13) yes
C74 H741 . 1.002 no
C74 H742 . 1.002 no
