#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:32:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206833.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_7206833
loop_
_publ_author_name
'Martí-Centelles, Vicente'
'Kumar, D. Krishna'
'White, Andrew J. P.'
'Luis, Santiago V.'
'Vilar, Ramon'
_publ_section_title
;
 Zinc(ii) coordination polymers with pseudopeptidic ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6997
_journal_paper_doi               10.1039/c1ce05872j
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C64 H104 Br N16 O8 Zn3, Br5, 6(C2 H6 O), 7(H2 O)'
_chemical_formula_sum            'C76 H154 Br6 N16 O21 Zn3'
_chemical_formula_weight         2303.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.780(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.030(2)
_cell_length_b                   11.8817(2)
_cell_length_c                   27.6330(13)
_cell_measurement_reflns_used    21281
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.6456
_cell_measurement_theta_min      1.9219
_cell_volume                     10651.2(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42529
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         73.81
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
SQUEEZE suggests 891 e/cell = 223 e/asu
Solvent mixture was EtOH/H2O, and before SQUEEZE the ratio looked to be
roughly 1:1
EtOH = C2H6O = 26e. H2O = 10e
6EtOH . 7H2O = 226e so this was used as the solvent present

The protons of the N1/N14/N21/N34/N41/N54/N61/N74 NH2 groups and the
N4/N11/N24/N31/N44/N51/N64/N71 NH groups were not located, so the asu
is low by H24.

Thus asu is low by 6(C2H6O) + 7(H2O) + H24 = (C12H36O6) + (H14O7) + H24
= C12 H74 O13, and the UNIT low by C48 H296 O52,
i.e. C256 H320 N64 O32 Zn12 Br24
;
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 7224 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_coef       0.000029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18211
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+16.2469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                16436
_reflns_number_total             18211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05872j.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2
_cod_database_code               7206833
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'
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 0.257857(17) 0.67563(5) -0.14009(2) 0.03103(12) Uani 1 1 d . . .
Zn2 Zn 0.48711(2) 0.78284(9) 0.29769(3) 0.05581(19) Uani 1 1 d D . .
Zn3 Zn 0.775178(18) 0.67062(5) 0.66509(2) 0.03241(12) Uani 1 1 d . . .
Br1 Br 0.4490(2) 0.6278(7) 0.2925(3) 0.0835(12) Uani 0.78(3) 1 d PU A 1
Br1' Br 0.4609(8) 0.5961(19) 0.3034(9) 0.083(3) Uani 0.22(3) 1 d PU A 2
N1 N 0.29714(11) 0.0788(3) 0.19882(15) 0.0317(7) Uani 1 1 d . . .
C2 C 0.31875(14) 0.0480(4) 0.17059(17) 0.0328(9) Uani 1 1 d . . .
H2A H 0.3491 0.0477 0.2007 0.039 Uiso 1 1 calc R . .
C3 C 0.30922(13) 0.1373(4) 0.12482(18) 0.0297(8) Uani 1 1 d . . .
O3 O 0.27650(10) 0.1907(3) 0.10129(13) 0.0353(6) Uani 1 1 d . . .
N4 N 0.33688(12) 0.1486(3) 0.11237(16) 0.0366(8) Uani 1 1 d . . .
C5 C 0.33501(15) 0.2163(4) 0.0677(2) 0.0356(9) Uani 1 1 d . . .
C6 C 0.36590(17) 0.1989(5) 0.0581(2) 0.0485(12) Uani 1 1 d . . .
H6A H 0.3864 0.1433 0.0796 0.058 Uiso 1 1 calc R . .
C7 C 0.36645(17) 0.2634(5) 0.0170(2) 0.0484(12) Uani 1 1 d . . .
H7A H 0.3875 0.2511 0.0102 0.058 Uiso 1 1 calc R . .
C8 C 0.33739(13) 0.3445(4) -0.01413(18) 0.0327(8) Uani 1 1 d . . .
C9 C 0.30556(14) 0.3599(5) -0.0059(2) 0.0416(10) Uani 1 1 d . . .
H9A H 0.2848 0.4148 -0.0279 0.050 Uiso 1 1 calc R . .
C10 C 0.30439(15) 0.2940(5) 0.0350(2) 0.0442(11) Uani 1 1 d . . .
H10A H 0.2824 0.3028 0.0402 0.053 Uiso 1 1 calc R . .
N11 N 0.34063(12) 0.4084(3) -0.05469(16) 0.0349(8) Uani 1 1 d . . .
C12 C 0.31978(14) 0.5011(4) -0.08366(18) 0.0338(9) Uani 1 1 d . . .
O12 O 0.29223(10) 0.5439(3) -0.07981(13) 0.0324(6) Uani 1 1 d . . .
C13 C 0.33298(14) 0.5560(4) -0.1208(2) 0.0355(9) Uani 1 1 d . . .
H13A H 0.3413 0.4958 -0.1377 0.043 Uiso 1 1 calc R . .
N14 N 0.29669(13) 0.6157(3) -0.16856(16) 0.0369(8) Uani 1 1 d . . .
C15 C 0.30523(16) -0.0728(4) 0.1440(2) 0.0379(10) Uani 1 1 d . . .
H15A H 0.2760 -0.0832 0.1316 0.046 Uiso 1 1 calc R . .
C16 C 0.33104(19) -0.1610(5) 0.1904(3) 0.0516(12) Uani 1 1 d . . .
H16A H 0.3222 -0.2364 0.1735 0.077 Uiso 1 1 calc R . .
H16B H 0.3274 -0.1528 0.2226 0.077 Uiso 1 1 calc R . .
H16C H 0.3602 -0.1506 0.2051 0.077 Uiso 1 1 calc R . .
C17 C 0.30660(19) -0.0934(5) 0.0904(2) 0.0507(12) Uani 1 1 d . . .
H17A H 0.2976 -0.1704 0.0764 0.076 Uiso 1 1 calc R . .
H17B H 0.3348 -0.0828 0.1008 0.076 Uiso 1 1 calc R . .
H17C H 0.2882 -0.0400 0.0596 0.076 Uiso 1 1 calc R . .
C18 C 0.36963(17) 0.6392(5) -0.0853(3) 0.0523(13) Uani 1 1 d . . .
H18A H 0.3582 0.7129 -0.0830 0.063 Uiso 1 1 calc R . .
C19 C 0.4017(2) 0.6010(8) -0.0240(3) 0.0710(19) Uani 1 1 d . . .
H19A H 0.4239 0.6568 -0.0049 0.106 Uiso 1 1 calc R . .
H19B H 0.4131 0.5284 -0.0253 0.106 Uiso 1 1 calc R . .
H19C H 0.3889 0.5929 -0.0021 0.106 Uiso 1 1 calc R . .
C20 C 0.38865(18) 0.6569(7) -0.1204(3) 0.073(2) Uani 1 1 d . . .
H20A H 0.4118 0.7094 -0.0996 0.109 Uiso 1 1 calc R . .
H20B H 0.3678 0.6879 -0.1587 0.109 Uiso 1 1 calc R . .
H20C H 0.3985 0.5846 -0.1253 0.109 Uiso 1 1 calc R . .
N21 N 0.24164(12) 0.8348(3) -0.18514(15) 0.0352(8) Uani 1 1 d . . .
C22 C 0.26031(15) 0.9300(4) -0.1441(2) 0.0364(9) Uani 1 1 d . . .
H22A H 0.2663 0.9930 -0.1622 0.044 Uiso 1 1 calc R . .
C23 C 0.29972(16) 0.8875(4) -0.09121(19) 0.0373(10) Uani 1 1 d . . .
O23 O 0.30164(10) 0.7890(3) -0.07429(12) 0.0376(7) Uani 1 1 d . . .
N24 N 0.33138(13) 0.9580(3) -0.06311(17) 0.0397(9) Uani 1 1 d . . .
C25 C 0.36894(16) 0.9349(4) -0.0095(2) 0.0424(10) Uani 1 1 d . . .
C26 C 0.40411(17) 0.9969(5) 0.0053(2) 0.0504(12) Uani 1 1 d . . .
H26A H 0.4025 1.0515 -0.0211 0.060 Uiso 1 1 calc R . .
C27 C 0.44084(17) 0.9793(6) 0.0575(2) 0.0560(14) Uani 1 1 d . . .
H27A H 0.4644 1.0223 0.0672 0.067 Uiso 1 1 calc R . .
C28 C 0.44396(18) 0.8992(5) 0.0964(2) 0.0503(12) Uani 1 1 d . . .
C29 C 0.40950(18) 0.8395(6) 0.0829(2) 0.0564(14) Uani 1 1 d . . .
H29A H 0.4113 0.7859 0.1097 0.068 Uiso 1 1 calc R . .
C30 C 0.37265(18) 0.8572(6) 0.0309(2) 0.0542(13) Uani 1 1 d . . .
H30A H 0.3491 0.8155 0.0223 0.065 Uiso 1 1 calc R . .
N31 N 0.48348(15) 0.8776(5) 0.1485(2) 0.0575(13) Uani 1 1 d . A .
C32 C 0.49047(17) 0.8333(5) 0.1975(2) 0.0515(13) Uani 1 1 d . . .
O32 O 0.46278(11) 0.8195(4) 0.20657(15) 0.0565(11) Uani 1 1 d . A .
C33 C 0.53470(17) 0.7952(8) 0.2415(3) 0.0660(18) Uani 1 1 d . A .
H33A H 0.5543 0.8510 0.2426 0.079 Uiso 1 1 calc R . .
N34 N 0.54118(14) 0.7886(7) 0.3000(2) 0.0683(16) Uani 1 1 d . A .
C35 C 0.23125(18) 0.9712(5) -0.1265(2) 0.0489(12) Uani 1 1 d . . .
H35A H 0.2246 0.9063 -0.1101 0.059 Uiso 1 1 calc R . .
C36 C 0.1913(3) 1.0154(9) -0.1797(4) 0.105(4) Uani 1 1 d . . .
H36A H 0.1784 0.9560 -0.2093 0.158 Uiso 1 1 calc R . .
H36B H 0.1974 1.0802 -0.1957 0.158 Uiso 1 1 calc R . .
H36C H 0.1726 1.0383 -0.1685 0.158 Uiso 1 1 calc R . .
C37 C 0.2507(2) 1.0650(7) -0.0809(3) 0.0738(19) Uani 1 1 d . . .
H37A H 0.2772 1.0391 -0.0471 0.111 Uiso 1 1 calc R . .
H37B H 0.2322 1.0843 -0.0686 0.111 Uiso 1 1 calc R . .
H37C H 0.2552 1.1315 -0.0977 0.111 Uiso 1 1 calc R . .
C38 C 0.5433(3) 0.6763(9) 0.2266(4) 0.087(3) Uani 1 1 d . . .
H38A H 0.5696 0.6494 0.2621 0.104 Uiso 1 1 calc R A .
C39 C 0.5513(3) 0.6888(10) 0.1780(4) 0.103(3) Uani 1 1 d . A .
H39A H 0.5575 0.6149 0.1690 0.154 Uiso 1 1 calc R . .
H39B H 0.5747 0.7395 0.1911 0.154 Uiso 1 1 calc R . .
H39C H 0.5267 0.7199 0.1430 0.154 Uiso 1 1 calc R . .
C40 C 0.5105(4) 0.5868(10) 0.2123(6) 0.125(4) Uani 1 1 d . A .
H40A H 0.5069 0.5813 0.2446 0.187 Uiso 1 1 calc R . .
H40B H 0.5194 0.5139 0.2066 0.187 Uiso 1 1 calc R . .
H40C H 0.4843 0.6082 0.1767 0.187 Uiso 1 1 calc R . .
N41 N 0.4618(3) 0.9385(10) 0.2994(3) 0.058(3) Uani 0.615(16) 1 d PDU A 1
C42 C 0.4714(2) 0.9611(9) 0.3580(3) 0.050(3) Uani 0.615(16) 1 d PDU A 1
H42A H 0.4709 1.0443 0.3630 0.060 Uiso 0.615(16) 1 calc PR A 1
N41' N 0.4518(4) 0.9010(16) 0.3015(6) 0.071(5) Uiso 0.385(16) 1 d PDU A 2
C42' C 0.4732(3) 0.9708(13) 0.3545(5) 0.061(7) Uiso 0.385(16) 1 d PDU A 2
H42B H 0.4763 1.0494 0.3445 0.073 Uiso 0.385(16) 1 calc PR A 2
C43 C 0.51609(17) 0.9193(5) 0.3984(2) 0.0493(12) Uani 1 1 d D . .
O43 O 0.52650(11) 0.8314(3) 0.38878(15) 0.0487(9) Uani 1 1 d D A .
N44 N 0.54022(14) 0.9870(4) 0.4448(2) 0.0545(11) Uani 1 1 d D A .
C45 C 0.58263(15) 0.9732(5) 0.4879(2) 0.0454(11) Uani 1 1 d . . .
C46 C 0.59982(17) 1.0479(5) 0.5330(3) 0.0519(13) Uani 1 1 d . A .
H46A H 0.5830 1.1035 0.5345 0.062 Uiso 1 1 calc R . .
C47 C 0.64107(16) 1.0439(5) 0.5763(2) 0.0488(12) Uani 1 1 d . . .
H47A H 0.6525 1.0980 0.6067 0.059 Uiso 1 1 calc R A .
C48 C 0.66602(14) 0.9630(4) 0.5761(2) 0.0363(9) Uani 1 1 d . A .
C49 C 0.64865(18) 0.8863(5) 0.5305(2) 0.0566(15) Uani 1 1 d . . .
H49A H 0.6655 0.8302 0.5292 0.068 Uiso 1 1 calc R A .
C50 C 0.60777(19) 0.8908(6) 0.4878(3) 0.0589(15) Uani 1 1 d . A .
H50A H 0.5962 0.8366 0.4574 0.071 Uiso 1 1 calc R . .
N51 N 0.70866(12) 0.9671(4) 0.62069(17) 0.0401(9) Uani 1 1 d . . .
C52 C 0.73785(15) 0.8893(4) 0.63548(19) 0.0376(10) Uani 1 1 d . A .
O52 O 0.72971(9) 0.7939(3) 0.61164(12) 0.0356(6) Uani 1 1 d . . .
C53 C 0.78113(15) 0.9224(4) 0.6810(2) 0.0388(10) Uani 1 1 d . . .
H53A H 0.7807 0.9809 0.7067 0.047 Uiso 1 1 calc R A .
N54 N 0.80282(12) 0.8215(3) 0.71640(16) 0.0355(8) Uani 1 1 d . A .
C55 C 0.4415(3) 0.9079(10) 0.3676(4) 0.054(3) Uani 0.615(16) 1 d PDU A 1
H55A H 0.4341 0.8343 0.3466 0.064 Uiso 0.615(16) 1 calc PR A 1
C56 C 0.4011(3) 0.9719(14) 0.3407(5) 0.060(3) Uani 0.615(16) 1 d PDU A 1
H56A H 0.3913 0.9938 0.3008 0.090 Uiso 0.615(16) 1 calc PR A 1
H56B H 0.4055 1.0395 0.3638 0.090 Uiso 0.615(16) 1 calc PR A 1
H56C H 0.3805 0.9237 0.3401 0.090 Uiso 0.615(16) 1 calc PR A 1
C57 C 0.4572(4) 0.8792(15) 0.4298(6) 0.088(4) Uani 0.615(16) 1 d PDU A 1
H57A H 0.4829 0.8366 0.4472 0.132 Uiso 0.615(16) 1 calc PR A 1
H57B H 0.4366 0.8336 0.4306 0.132 Uiso 0.615(16) 1 calc PR A 1
H57C H 0.4622 0.9487 0.4519 0.132 Uiso 0.615(16) 1 calc PR A 1
C55' C 0.4467(4) 0.9706(13) 0.3788(6) 0.049(4) Uiso 0.385(16) 1 d PDU A 2
H55B H 0.4600 1.0198 0.4141 0.059 Uiso 0.385(16) 1 calc PR A 2
C56' C 0.4035(4) 1.013(2) 0.3360(9) 0.061(6) Uiso 0.385(16) 1 d PDU A 2
H56D H 0.4045 1.0903 0.3251 0.091 Uiso 0.385(16) 1 calc PR A 2
H56E H 0.3878 1.0098 0.3540 0.091 Uiso 0.385(16) 1 calc PR A 2
H56F H 0.3900 0.9649 0.3012 0.091 Uiso 0.385(16) 1 calc PR A 2
C57' C 0.4435(6) 0.8505(15) 0.3967(10) 0.074(5) Uiso 0.385(16) 1 d PDU A 2
H57D H 0.4712 0.8201 0.4237 0.111 Uiso 0.385(16) 1 calc PR A 2
H57E H 0.4286 0.8026 0.3620 0.111 Uiso 0.385(16) 1 calc PR A 2
H57F H 0.4285 0.8524 0.4158 0.111 Uiso 0.385(16) 1 calc PR A 2
C58 C 0.80402(17) 0.9708(5) 0.6541(2) 0.0475(12) Uani 1 1 d . A .
H58A H 0.8107 0.9075 0.6369 0.057 Uiso 1 1 calc R . .
C59 C 0.7782(2) 1.0575(6) 0.6067(3) 0.0637(16) Uani 1 1 d . . .
H59A H 0.7937 1.0854 0.5910 0.095 Uiso 1 1 calc R A .
H59B H 0.7717 1.1205 0.6233 0.095 Uiso 1 1 calc R . .
H59C H 0.7525 1.0225 0.5755 0.095 Uiso 1 1 calc R . .
C60 C 0.8440(2) 1.0258(6) 0.7018(4) 0.078(2) Uani 1 1 d . . .
H60A H 0.8586 1.0561 0.6850 0.117 Uiso 1 1 calc R A .
H60B H 0.8614 0.9696 0.7315 0.117 Uiso 1 1 calc R . .
H60C H 0.8379 1.0870 0.7196 0.117 Uiso 1 1 calc R . .
N61 N 0.83122(13) 0.5748(3) 0.70785(16) 0.0378(8) Uani 1 1 d . . .
C62 C 0.84442(12) 0.5500(4) 0.66733(18) 0.0313(8) Uani 1 1 d . A .
H62A H 0.8752 0.5473 0.6894 0.038 Uiso 1 1 calc R . .
C63 C 0.82770(14) 0.6432(4) 0.62232(18) 0.0321(9) Uani 1 1 d . . .
O63 O 0.79428(10) 0.6898(3) 0.60607(13) 0.0362(7) Uani 1 1 d . A .
N64 N 0.84933(12) 0.6644(4) 0.59995(16) 0.0396(8) Uani 1 1 d . A .
C65 C 0.83720(15) 0.7295(4) 0.54925(18) 0.0354(9) Uani 1 1 d . . .
C66 C 0.86462(19) 0.7325(6) 0.5330(3) 0.0575(16) Uani 1 1 d . A .
H66A H 0.8902 0.6942 0.5558 0.069 Uiso 1 1 calc R . .
C67 C 0.85527(19) 0.7910(6) 0.4834(2) 0.0560(14) Uani 1 1 d . . .
H67A H 0.8744 0.7922 0.4723 0.067 Uiso 1 1 calc R A .
C68 C 0.81842(14) 0.8469(4) 0.45057(18) 0.0364(9) Uani 1 1 d . A .
C69 C 0.79096(16) 0.8429(6) 0.4666(2) 0.0552(15) Uani 1 1 d . . .
H69A H 0.7650 0.8796 0.4434 0.066 Uiso 1 1 calc R A .
C70 C 0.80090(17) 0.7850(6) 0.5168(2) 0.0556(14) Uani 1 1 d . A .
H70A H 0.7820 0.7846 0.5283 0.067 Uiso 1 1 calc R . .
N71 N 0.81046(13) 0.9049(3) 0.39989(17) 0.0378(8) Uani 1 1 d . . .
C72 C 0.78845(15) 0.9979(4) 0.37653(18) 0.0343(9) Uani 1 1 d . A .
O72 O 0.76670(10) 1.0405(3) 0.39262(13) 0.0357(7) Uani 1 1 d . . .
C73 C 0.79285(15) 1.0542(4) 0.33134(19) 0.0364(9) Uani 1 1 d . . .
H73A H 0.7975 0.9956 0.3096 0.044 Uiso 1 1 calc R A .
N74 N 0.75303(13) 1.1131(3) 0.29049(15) 0.0373(8) Uani 1 1 d . . .
C75 C 0.82557(16) 0.4338(4) 0.6375(2) 0.0408(10) Uani 1 1 d . . .
H75A H 0.7980 0.4266 0.6317 0.049 Uiso 1 1 calc R A .
C76 C 0.85314(19) 0.3409(5) 0.6786(3) 0.0532(13) Uani 1 1 d . A .
H76A H 0.8570 0.3512 0.7165 0.080 Uiso 1 1 calc R . .
H76B H 0.8800 0.3440 0.6834 0.080 Uiso 1 1 calc R . .
H76C H 0.8403 0.2677 0.6624 0.080 Uiso 1 1 calc R . .
C77 C 0.8195(2) 0.4210(6) 0.5786(3) 0.0600(15) Uani 1 1 d . A .
H77A H 0.8021 0.4822 0.5529 0.090 Uiso 1 1 calc R . .
H77B H 0.8063 0.3485 0.5614 0.090 Uiso 1 1 calc R . .
H77C H 0.8464 0.4239 0.5835 0.090 Uiso 1 1 calc R . .
C78 C 0.82936(16) 1.1411(5) 0.3591(3) 0.0471(12) Uani 1 1 d . A .
H78A H 0.8200 1.2117 0.3681 0.057 Uiso 1 1 calc R . .
C79 C 0.8670(2) 1.0968(7) 0.4155(3) 0.0695(18) Uani 1 1 d . . .
H79A H 0.8888 1.1538 0.4321 0.104 Uiso 1 1 calc R A .
H79B H 0.8769 1.0280 0.4075 0.104 Uiso 1 1 calc R . .
H79C H 0.8596 1.0801 0.4433 0.104 Uiso 1 1 calc R . .
C80 C 0.83956(19) 1.1678(7) 0.3165(3) 0.0678(18) Uani 1 1 d . . .
H80A H 0.8149 1.1964 0.2807 0.102 Uiso 1 1 calc R A .
H80B H 0.8493 1.0997 0.3078 0.102 Uiso 1 1 calc R . .
H80C H 0.8612 1.2252 0.3327 0.102 Uiso 1 1 calc R . .
Br2 Br 0.755356(18) 0.85194(5) 0.78792(2) 0.04889(13) Uani 1 1 d . . .
Br3 Br 0.800695(18) 0.36004(5) 0.76053(3) 0.05118(14) Uani 1 1 d . . .
Br4 Br 0.848533(16) 0.78910(5) 0.32141(2) 0.04723(12) Uani 1 1 d . . .
Br5 Br 0.94887(2) 0.57203(9) 0.67986(3) 0.0813(2) Uani 1 1 d . . .
Br6 Br 0.59256(4) 0.28112(14) 0.08249(6) 0.0663(3) Uani 0.50 1 d P . .
Br7 Br 0.90688(4) 0.76721(13) 0.80360(5) 0.0605(3) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
O12 Zn1 O3 88.12(12) . 4
O12 Zn1 O23 86.58(12) . .
O3 Zn1 O23 87.05(12) 4 .
O12 Zn1 N21 161.94(14) . .
O3 Zn1 N21 98.71(14) 4 .
O23 Zn1 N21 77.16(13) . .
O12 Zn1 N1 97.27(13) . 4
O3 Zn1 N1 77.50(12) 4 4
O23 Zn1 N1 163.91(13) . 4
N21 Zn1 N1 100.52(14) . 4
O12 Zn1 N14 77.29(13) . .
O3 Zn1 N14 164.48(14) 4 .
O23 Zn1 N14 97.21(14) . .
N21 Zn1 N14 96.79(15) . .
N1 Zn1 N14 98.88(15) 4 .
N41' Zn2 N34 133.6(6) . .
N34 Zn2 N41 116.8(4) . .
N41' Zn2 O43 79.5(4) . .
N34 Zn2 O43 84.43(18) . .
N41 Zn2 O43 77.3(2) . .
N41' Zn2 O32 92.9(5) . .
N34 Zn2 O32 79.19(17) . .
N41 Zn2 O32 86.7(2) . .
O43 Zn2 O32 148.83(17) . .
N41' Zn2 Br1 97.1(7) . .
N34 Zn2 Br1 129.3(3) . .
N41 Zn2 Br1 113.9(5) . .
O43 Zn2 Br1 107.35(17) . .
O32 Zn2 Br1 103.55(19) . .
N41' Zn2 Br1' 107.6(9) . .
N34 Zn2 Br1' 118.3(7) . .
N41 Zn2 Br1' 124.5(7) . .
O43 Zn2 Br1' 102.4(4) . .
O32 Zn2 Br1' 108.7(4) . .
O52 Zn3 N61 160.98(14) . .
O52 Zn3 O63 84.72(12) . .
N61 Zn3 O63 78.25(13) . .
O52 Zn3 N54 78.75(13) . .
N61 Zn3 N54 95.41(15) . .
O63 Zn3 N54 98.77(14) . .
O52 Zn3 N74 96.87(14) . 4_646
N61 Zn3 N74 101.80(15) . 4_646
O63 Zn3 N74 164.53(14) . 4_646
N54 Zn3 N74 96.63(15) . 4_646
O52 Zn3 O72 89.06(12) . 4_646
N61 Zn3 O72 98.49(14) . 4_646
O63 Zn3 O72 87.43(12) . 4_646
N54 Zn3 O72 165.68(14) . 4_646
N74 Zn3 O72 77.23(13) 4_646 4_646
C2 N1 Zn1 110.8(2) . 4_545
N1 C2 C3 108.5(3) . .
N1 C2 C15 109.5(3) . .
C3 C2 C15 112.6(3) . .
O3 C3 N4 124.7(4) . .
O3 C3 C2 119.7(3) . .
N4 C3 C2 115.5(3) . .
C3 O3 Zn1 116.4(2) . 4_545
C3 N4 C5 128.7(4) . .
C10 C5 C6 120.2(4) . .
C10 C5 N4 123.4(4) . .
C6 C5 N4 116.5(4) . .
C7 C6 C5 119.2(5) . .
C8 C7 C6 121.4(4) . .
C7 C8 C9 119.5(4) . .
C7 C8 N11 117.9(4) . .
C9 C8 N11 122.6(4) . .
C8 C9 C10 119.4(5) . .
C5 C10 C9 120.1(4) . .
C12 N11 C8 128.5(4) . .
O12 C12 N11 123.4(4) . .
O12 C12 C13 120.8(4) . .
N11 C12 C13 115.7(4) . .
C12 O12 Zn1 115.5(3) . .
N14 C13 C12 106.9(3) . .
N14 C13 C18 110.3(4) . .
C12 C13 C18 112.5(4) . .
C13 N14 Zn1 110.5(2) . .
C16 C15 C17 110.1(4) . .
C16 C15 C2 110.0(4) . .
C17 C15 C2 114.7(4) . .
C19 C18 C20 111.2(5) . .
C19 C18 C13 114.3(5) . .
C20 C18 C13 106.7(5) . .
C22 N21 Zn1 111.5(3) . .
N21 C22 C23 106.9(4) . .
N21 C22 C35 110.5(4) . .
C23 C22 C35 109.7(4) . .
O23 C23 N24 122.0(4) . .
O23 C23 C22 119.7(4) . .
N24 C23 C22 118.2(4) . .
C23 O23 Zn1 114.8(3) . .
C23 N24 C25 125.0(4) . .
C30 C25 C26 117.8(5) . .
C30 C25 N24 123.6(5) . .
C26 C25 N24 118.5(5) . .
C27 C26 C25 120.4(5) . .
C26 C27 C28 120.7(6) . .
C29 C28 C27 119.4(5) . .
C29 C28 N31 121.6(6) . .
C27 C28 N31 118.9(5) . .
C30 C29 C28 120.2(6) . .
C29 C30 C25 121.5(5) . .
C32 N31 C28 126.3(5) . .
O32 C32 N31 123.0(5) . .
O32 C32 C33 121.5(5) . .
N31 C32 C33 115.4(5) . .
C32 O32 Zn2 112.8(3) . .
N34 C33 C32 108.3(4) . .
N34 C33 C38 107.8(6) . .
C32 C33 C38 111.8(6) . .
C33 N34 Zn2 114.2(3) . .
C36 C35 C37 108.5(6) . .
C36 C35 C22 110.1(5) . .
C37 C35 C22 112.1(5) . .
C40 C38 C39 112.6(9) . .
C40 C38 C33 115.2(7) . .
C39 C38 C33 108.6(7) . .
C42 N41 Zn2 110.4(6) . .
N41 C42 C55 112.2(9) . .
N41 C42 C43 103.5(6) . .
C55 C42 C43 114.9(7) . .
C42' N41' Zn2 114.8(8) . .
N41' C42' C55' 106.9(12) . .
N41' C42' C43 109.0(9) . .
C55' C42' C43 111.1(10) . .
O43 C43 N44 125.6(5) . .
O43 C43 C42 120.4(6) . .
N44 C43 C42 114.0(5) . .
O43 C43 C42' 121.5(6) . .
N44 C43 C42' 112.8(6) . .
C43 O43 Zn2 112.2(3) . .
C43 N44 C45 127.0(5) . .
C46 C45 C50 118.1(5) . .
C46 C45 N44 116.5(5) . .
C50 C45 N44 125.4(5) . .
C45 C46 C47 121.0(5) . .
C48 C47 C46 120.9(5) . .
C47 C48 C49 118.3(5) . .
C47 C48 N51 117.8(4) . .
C49 C48 N51 123.7(4) . .
C50 C49 C48 120.5(5) . .
C49 C50 C45 121.1(5) . .
C52 N51 C48 129.0(4) . .
O52 C52 N51 122.4(4) . .
O52 C52 C53 121.1(4) . .
N51 C52 C53 116.5(4) . .
C52 O52 Zn3 112.6(3) . .
N54 C53 C52 107.9(4) . .
N54 C53 C58 110.2(4) . .
C52 C53 C58 112.1(4) . .
C53 N54 Zn3 110.2(3) . .
C42 C55 C57 116.2(8) . .
C42 C55 C56 114.0(8) . .
C57 C55 C56 109.0(9) . .
C56' C55' C42' 113.2(10) . .
C56' C55' C57' 107.6(13) . .
C42' C55' C57' 110.1(10) . .
C60 C58 C59 108.9(5) . .
C60 C58 C53 109.3(5) . .
C59 C58 C53 112.3(5) . .
C62 N61 Zn3 111.2(3) . .
N61 C62 C63 107.4(3) . .
N61 C62 C75 108.1(3) . .
C63 C62 C75 110.5(4) . .
O63 C63 N64 124.1(4) . .
O63 C63 C62 120.4(4) . .
N64 C63 C62 115.4(4) . .
C63 O63 Zn3 114.5(3) . .
C63 N64 C65 127.8(4) . .
C70 C65 C66 119.4(4) . .
C70 C65 N64 124.5(4) . .
C66 C65 N64 116.1(4) . .
C65 C66 C67 120.6(5) . .
C68 C67 C66 119.8(5) . .
C69 C68 C67 119.4(4) . .
C69 C68 N71 123.3(4) . .
C67 C68 N71 117.2(4) . .
C68 C69 C70 120.2(5) . .
C65 C70 C69 120.5(5) . .
C72 N71 C68 127.4(4) . .
O72 C72 N71 122.9(4) . .
O72 C72 C73 121.4(4) . .
N71 C72 C73 115.6(4) . .
C72 O72 Zn3 114.0(3) . 4_656
N74 C73 C72 106.5(4) . .
N74 C73 C78 109.9(4) . .
C72 C73 C78 112.1(4) . .
C73 N74 Zn3 111.3(2) . 4_656
C77 C75 C76 110.6(5) . .
C77 C75 C62 113.6(4) . .
C76 C75 C62 108.5(4) . .
C80 C78 C79 110.9(5) . .
C80 C78 C73 109.0(5) . .
C79 C78 C73 111.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 2.131(3) .
Zn1 O3 2.140(3) 4
Zn1 O23 2.142(3) .
Zn1 N21 2.157(4) .
Zn1 N1 2.166(3) 4
Zn1 N14 2.179(4) .
Zn2 N41' 2.012(13) .
Zn2 N34 2.076(4) .
Zn2 N41 2.111(9) .
Zn2 O43 2.175(3) .
Zn2 O32 2.184(4) .
Zn2 Br1 2.321(5) .
Zn2 Br1' 2.485(16) .
Zn3 O52 2.136(3) .
Zn3 N61 2.145(4) .
Zn3 O63 2.149(3) .
Zn3 N54 2.165(4) .
Zn3 N74 2.165(4) 4_646
Zn3 O72 2.169(3) 4_646
N1 C2 1.478(5) .
N1 Zn1 2.166(3) 4_545
C2 C3 1.530(5) .
C2 C15 1.564(6) .
C3 O3 1.238(5) .
C3 N4 1.310(5) .
O3 Zn1 2.140(3) 4_545
N4 C5 1.440(5) .
C5 C10 1.378(7) .
C5 C6 1.386(7) .
C6 C7 1.381(7) .
C7 C8 1.368(7) .
C8 C9 1.394(6) .
C8 N11 1.417(5) .
C9 C10 1.395(6) .
N11 C12 1.338(6) .
C12 O12 1.246(5) .
C12 C13 1.528(6) .
C13 N14 1.474(6) .
C13 C18 1.558(7) .
C15 C16 1.525(7) .
C15 C17 1.531(7) .
C18 C19 1.512(9) .
C18 C20 1.526(8) .
N21 C22 1.477(6) .
C22 C23 1.502(7) .
C22 C35 1.540(7) .
C23 O23 1.246(6) .
C23 N24 1.329(6) .
N24 C25 1.416(7) .
C25 C30 1.392(8) .
C25 C26 1.405(8) .
C26 C27 1.372(8) .
C27 C28 1.387(9) .
C28 C29 1.376(9) .
C28 N31 1.432(7) .
C29 C30 1.370(8) .
N31 C32 1.331(8) .
C32 O32 1.249(7) .
C32 C33 1.526(8) .
C33 N34 1.494(7) .
C33 C38 1.558(12) .
C35 C36 1.522(10) .
C35 C37 1.531(8) .
C38 C40 1.537(17) .
C38 C39 1.546(10) .
N41 C42 1.469(10) .
C42 C55 1.477(13) .
C42 C43 1.539(8) .
N41' C42' 1.472(14) .
C42' C55' 1.512(15) .
C42' C43 1.547(11) .
C43 O43 1.203(7) .
C43 N44 1.354(7) .
N44 C45 1.412(7) .
C45 C46 1.366(8) .
C45 C50 1.387(8) .
C46 C47 1.372(8) .
C47 C48 1.369(7) .
C48 C49 1.389(7) .
C48 N51 1.418(6) .
C49 C50 1.359(8) .
N51 C52 1.342(6) .
C52 O52 1.260(6) .
C52 C53 1.493(7) .
C53 N54 1.480(6) .
C53 C58 1.555(7) .
C55 C57 1.507(12) .
C55 C56 1.520(11) .
C55' C56' 1.508(14) .
C55' C57' 1.539(14) .
C58 C60 1.521(9) .
C58 C59 1.525(8) .
N61 C62 1.499(6) .
C62 C63 1.516(6) .
C62 C75 1.565(6) .
C63 O63 1.248(5) .
C63 N64 1.319(6) .
N64 C65 1.431(5) .
C65 C70 1.354(7) .
C65 C66 1.373(7) .
C66 C67 1.392(7) .
C67 C68 1.372(7) .
C68 C69 1.369(7) .
C68 N71 1.432(5) .
C69 C70 1.398(7) .
N71 C72 1.325(6) .
C72 O72 1.263(5) .
C72 C73 1.508(6) .
O72 Zn3 2.169(3) 4_656
C73 N74 1.493(6) .
C73 C78 1.572(7) .
N74 Zn3 2.165(4) 4_656
C75 C77 1.517(7) .
C75 C76 1.519(7) .
C78 C80 1.472(8) .
C78 C79 1.523(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.025 -0.006 1567 424 ' '
2 0.500 0.954 -0.004 1567 424 ' '
3 0.272 0.155 0.309 25 11 ' '
4 0.772 0.655 0.309 25 11 ' '
5 0.228 0.655 0.691 25 11 ' '
6 0.728 0.155 0.691 25 11 ' '
