#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/29/4332993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332993
loop_
_publ_author_name
'Metteau, Laurent'
'Parsons, Simon'
'Mareque-Rivas, Juan C.'
_publ_section_title
;
 Hydrogen Bonding Cavities Regulating Redox Behavior and Binding of
 Metal-Bound Ligands
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6601
_journal_page_last               6603
_journal_paper_doi               10.1021/ic0612193
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'L.Matteau LM137B '
_chemical_formula_moiety         'C36 H45 N6.88 O2.25 Zn1'
_chemical_formula_sum            'C36 H45 N6.88 O2.25 Zn'
_chemical_formula_weight         675.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-03-29
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 115.455(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.305(2)
_cell_length_b                   11.4590(11)
_cell_length_c                   32.481(3)
_cell_measurement_reflns_used    6925
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7159.9(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.064
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11683
_diffrn_reflns_theta_full        25.447
_diffrn_reflns_theta_max         25.447
_diffrn_reflns_theta_min         0.985
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             2857
_exptl_crystal_recrystallization_method
;
From CD3CN
;
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0869
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     753
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.009037
_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: 
 2.95 2.68 3.03 0.853 0.479 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0856
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0782
_reflns_limit_h_max              22
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                7781
_reflns_number_total             11683
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.40
_oxford_diffrn_Wilson_scale      62.57
_oxford_refine_ls_scale          0.1477(3)
_oxford_structure_analysis_title 'jm6004 in P2(1)/c'
_cod_data_source_file            ic0612193sup1.cif
_cod_data_source_block           jm6004
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7159.8(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C36 H45 N6.88 O2.25 Zn1'
_cod_database_code               4332993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
Zn1 Zn 0.09448(3) 0.49962(7) 0.27816(2) 0.0225 1.0000 Uani . . .
N11 N 0.0923(2) 0.6477(4) 0.23270(18) 0.0243 1.0000 Uani D U .
C21 C 0.1552(3) 0.6436(6) 0.22489(16) 0.0312 1.0000 Uani D U .
C31 C 0.21628(17) 0.5843(4) 0.26259(18) 0.0275 1.0000 Uani D U .
N41 N 0.20199(18) 0.4975(4) 0.28439(17) 0.0280 1.0000 Uani D U .
C51 C 0.2548(3) 0.4373(5) 0.3156(2) 0.0364 1.0000 Uani D U .
C61 C 0.3229(3) 0.4633(7) 0.3276(3) 0.0562 1.0000 Uani D U .
C71 C 0.3363(2) 0.5542(8) 0.3037(3) 0.0649 1.0000 Uani D U .
C81 C 0.2832(3) 0.6150(6) 0.2716(3) 0.0467 1.0000 Uani D U .
C91 C 0.0852(4) 0.7591(6) 0.2540(3) 0.0272 1.0000 Uani D U .
C101 C 0.1210(4) 0.7542(6) 0.3047(2) 0.0272 1.0000 Uani D U .
N111 N 0.1340(3) 0.6515(5) 0.3249(2) 0.0278 1.0000 Uani D U .
C121 C 0.1658(4) 0.6463(6) 0.3704(3) 0.0320 1.0000 Uani D U .
C131 C 0.1840(4) 0.7433(7) 0.3971(3) 0.0371 1.0000 Uani D U .
C141 C 0.1695(4) 0.8517(6) 0.3763(3) 0.0402 1.0000 Uani D U .
C151 C 0.1364(4) 0.8580(6) 0.3296(3) 0.0387 1.0000 Uani D U .
C161 C 0.0313(4) 0.6224(6) 0.1904(2) 0.0269 1.0000 Uani D U .
C171 C 0.0287(3) 0.4968(7) 0.1762(2) 0.0246 1.0000 Uani D U .
N181 N 0.0528(3) 0.4190(5) 0.2121(2) 0.0238 1.0000 Uani D U .
N191 N 0.0724(3) 0.2290(5) 0.2387(2) 0.0331 1.0000 Uani D U .
C191 C 0.0471(3) 0.3037(6) 0.2031(3) 0.0270 1.0000 Uani D U .
C201 C 0.0156(4) 0.2621(7) 0.1584(3) 0.0321 1.0000 Uani D U .
C211 C -0.0064(4) 0.3421(7) 0.1234(3) 0.0336 1.0000 Uani D U .
C221 C 0.0004(4) 0.4594(6) 0.1316(2) 0.0309 1.0000 Uani D U .
O12 O 0.00111(19) 0.5081(4) 0.28181(14) 0.0274 1.0000 Uani D U .
C12 C 0.0082(2) 0.4529(5) 0.31975(19) 0.0245 1.0000 Uani D U .
O22 O 0.1159(2) 0.3753(4) 0.32540(14) 0.0245 1.0000 Uani D U .
C22 C 0.0703(2) 0.3843(5) 0.34385(15) 0.0262 1.0000 Uani D U .
C32 C 0.0801(3) 0.3312(5) 0.38515(19) 0.0289 1.0000 Uani D U .
C42 C 0.0273(4) 0.3423(6) 0.4003(2) 0.0380 1.0000 Uani D U .
C52 C -0.0328(3) 0.4012(6) 0.3768(3) 0.0381 1.0000 Uani D U .
C62 C -0.0412(4) 0.4584(6) 0.3363(3) 0.0293 1.0000 Uani D U .
C72 C 0.1480(4) 0.2642(6) 0.4129(3) 0.0364 1.0000 Uani D U .
C82 C 0.2119(4) 0.3429(7) 0.4255(3) 0.0459 1.0000 Uani D U .
C92 C 0.1562(4) 0.1635(6) 0.3851(3) 0.0417 1.0000 Uani D U .
C102 C 0.1502(5) 0.2129(8) 0.4568(3) 0.0537 1.0000 Uani D U .
C112 C -0.0881(3) 0.4134(5) 0.3943(2) 0.0518 1.0000 Uani D U .
C122 C -0.1552(5) 0.4692(12) 0.3587(4) 0.065(6) 0.5000 Uiso D . 1
C132 C -0.0637(5) 0.4897(12) 0.4369(4) 0.058(5) 0.5000 Uiso D . 1
C142 C -0.1086(7) 0.2960(8) 0.4069(5) 0.065(6) 0.5000 Uiso D . 1
C152 C -0.0896(6) 0.5353(9) 0.4123(5) 0.055(5) 0.5000 Uiso D . 2
C162 C -0.0762(6) 0.3279(11) 0.4337(4) 0.065(6) 0.5000 Uiso D . 2
C172 C -0.1610(5) 0.3890(13) 0.3572(4) 0.070(6) 0.5000 Uiso D . 2
Zn2 Zn 0.54246(4) 0.48760(7) 0.21423(3) 0.0216 1.0000 Uani . . .
N13 N 0.6076(3) 0.6385(4) 0.25512(17) 0.0255 1.0000 Uani D U .
C23 C 0.5725(4) 0.7469(4) 0.23523(17) 0.0343 1.0000 Uani D U .
C33 C 0.5298(3) 0.7417(3) 0.18417(14) 0.0277 1.0000 Uani D U .
N43 N 0.5102(3) 0.6358(3) 0.16569(15) 0.0293 1.0000 Uani D U .
C53 C 0.4697(3) 0.6281(4) 0.12074(19) 0.0310 1.0000 Uani D U .
C63 C 0.4479(4) 0.7235(5) 0.09244(16) 0.0369 1.0000 Uani D U .
C73 C 0.4714(4) 0.8337(4) 0.1126(2) 0.0413 1.0000 Uani D U .
C83 C 0.5106(4) 0.8429(4) 0.15831(19) 0.0369 1.0000 Uani D U .
C93 C 0.6766(4) 0.6303(7) 0.2547(3) 0.0386 1.0000 Uani D U .
C103 C 0.6782(3) 0.5669(6) 0.2147(3) 0.0375 1.0000 Uani D U .
N113 N 0.6337(3) 0.4772(5) 0.1983(2) 0.0320 1.0000 Uani D U .
C123 C 0.6363(5) 0.4144(7) 0.1646(3) 0.0483 1.0000 Uani D U .
C133 C 0.6797(6) 0.4383(10) 0.1449(4) 0.0775 1.0000 Uani D U .
C143 C 0.7274(6) 0.5300(9) 0.1634(5) 0.0866 1.0000 Uani D U .
C153 C 0.7263(5) 0.5923(9) 0.1983(4) 0.0697 1.0000 Uani D U .
C163 C 0.6133(4) 0.6143(6) 0.3019(2) 0.0298 1.0000 Uani D U .
C173 C 0.6293(3) 0.4870(6) 0.3141(2) 0.0259 1.0000 Uani D U .
N183 N 0.6003(3) 0.4099(5) 0.27953(19) 0.0217 1.0000 Uani D U .
N193 N 0.5812(3) 0.2201(5) 0.2536(2) 0.0279 1.0000 Uani D U .
C193 C 0.6096(3) 0.2966(6) 0.2890(3) 0.0257 1.0000 Uani D U .
C203 C 0.6484(4) 0.2572(6) 0.3341(3) 0.0292 1.0000 Uani D U .
C213 C 0.6778(4) 0.3364(7) 0.3684(3) 0.0363 1.0000 Uani D U .
C223 C 0.6690(4) 0.4543(6) 0.3576(3) 0.0338 1.0000 Uani D U .
O14 O 0.44985(18) 0.4928(4) 0.21910(13) 0.0229 1.0000 Uani D U .
C14 C 0.40375(17) 0.4386(5) 0.18306(19) 0.0208 1.0000 Uani D U .
O24 O 0.4973(2) 0.3619(4) 0.17021(15) 0.0244 1.0000 Uani D U .
C24 C 0.42856(17) 0.3705(5) 0.15607(16) 0.0230 1.0000 Uani D U .
C34 C 0.3799(3) 0.3151(5) 0.11686(17) 0.0236 1.0000 Uani D U .
C44 C 0.3087(3) 0.3227(5) 0.10711(19) 0.0241 1.0000 Uani D U .
C54 C 0.2848(3) 0.3841(5) 0.1337(2) 0.0215 1.0000 Uani D U .
C64 C 0.3326(3) 0.4410(5) 0.1718(3) 0.0228 1.0000 Uani D U .
C74 C 0.4053(4) 0.2479(6) 0.0855(3) 0.0304 1.0000 Uani D U .
C84 C 0.4554(4) 0.1479(6) 0.1119(3) 0.0287 1.0000 Uani D U .
C94 C 0.4422(4) 0.3293(7) 0.0661(3) 0.0366 1.0000 Uani D U .
C104 C 0.3454(4) 0.1927(8) 0.0444(3) 0.0444 1.0000 Uani D U .
C114 C 0.2069(3) 0.3915(6) 0.1235(3) 0.0310 1.0000 Uani D U .
C124 C 0.1841(3) 0.5209(7) 0.1173(3) 0.0370 1.0000 Uani D U .
C134 C 0.1959(4) 0.3424(8) 0.1627(3) 0.0426 1.0000 Uani D U .
C144 C 0.1604(4) 0.3256(8) 0.0799(3) 0.0419 1.0000 Uani D U .
N15 N 0.2464(6) 0.6127(10) 0.5161(3) 0.1021 1.0000 Uani D . .
C25 C 0.1860(6) 0.6005(9) 0.4946(3) 0.0610 1.0000 Uani D . .
C35 C 0.1129(7) 0.5873(11) 0.4672(4) 0.0917 1.0000 Uani D . .
N16 N 0.4437(9) 0.0942(15) 0.4562(6) 0.147(5) 1.0000 Uiso D . .
C26 C 0.4092(13) 0.177(2) 0.4366(9) 0.213(11) 1.0000 Uiso D . .
C36 C 0.3878(14) 0.289(3) 0.4270(10) 0.212(11) 1.0000 Uiso D . .
N17 N 0.3183(15) 0.554(3) -0.0283(9) 0.136(10) 0.5000 Uiso D . 1
C27 C 0.2982(11) 0.5640(19) 0.0004(8) 0.066(6) 0.5000 Uiso D . 1
C378 C 0.2747(6) 0.5768(9) 0.0343(4) 0.067(3) 1.0000 Uiso D . .
N18 N 0.1435(7) 0.6188(16) -0.0113(6) 0.069(5) 0.5000 Uiso D . 2
C28 C 0.2036(7) 0.5980(15) 0.0087(6) 0.046(4) 0.5000 Uiso D . 2
N19 N 0.0000 0.5000 0.0000 0.055(5) 0.5000 Uiso DS . 3
C29 C 0.0448(8) 0.5509(17) -0.0046(7) 0.066(6) 0.5000 Uiso D . 3
C39 C 0.0877(11) 0.6037(19) -0.0090(7) 0.064(5) 0.5000 Uiso D . 3
N110 N 0.3856(18) 0.733(3) -0.0343(12) 0.159(7) 0.5000 Uiso D . 1
C210 C 0.393(2) 0.836(3) -0.0357(16) 0.159(7) 0.5000 Uiso D . 1
C310 C 0.396(2) 0.930(4) -0.0440(17) 0.159(7) 0.5000 Uiso D . 1
O410 O 0.3561(15) 0.932(3) -0.0417(10) 0.159(7) 0.5000 Uiso . . 2
H2111 H 0.1688 0.7250 0.2221 0.0376 1.0000 Uiso . . .
H212 H 0.1441 0.6014 0.1961 0.0376 1.0000 Uiso . . .
H51 H 0.2442 0.3729 0.3301 0.0431 1.0000 Uiso . . .
H61 H 0.3596 0.4218 0.3512 0.0615 1.0000 Uiso . . .
H71 H 0.3828 0.5733 0.3097 0.0754 1.0000 Uiso . . .
H81 H 0.2920 0.6775 0.2555 0.0571 1.0000 Uiso . . .
H911 H 0.1055 0.8229 0.2432 0.0292 1.0000 Uiso . . .
H912 H 0.0351 0.7746 0.2444 0.0292 1.0000 Uiso . . .
H121 H 0.1762 0.5718 0.3846 0.0405 1.0000 Uiso . . .
H131 H 0.2063 0.7369 0.4295 0.0403 1.0000 Uiso . . .
H141 H 0.1821 0.9210 0.3941 0.0464 1.0000 Uiso . . .
H151 H 0.1245 0.9314 0.3145 0.0418 1.0000 Uiso . . .
H1611 H -0.0109 0.6401 0.1948 0.0302 1.0000 Uiso . . .
H1612 H 0.0325 0.6729 0.1660 0.0302 1.0000 Uiso . . .
H1911 H 0.0924 0.2571 0.2678 0.0368 1.0000 Uiso . . .
H1912 H 0.0694 0.1505 0.2338 0.0368 1.0000 Uiso . . .
H201 H 0.0098 0.1807 0.1525 0.0384 1.0000 Uiso . . .
H211 H -0.0270 0.3152 0.0927 0.0389 1.0000 Uiso . . .
H221 H -0.0141 0.5141 0.1073 0.0376 1.0000 Uiso . . .
H42 H 0.0341 0.3068 0.4284 0.0460 1.0000 Uiso . . .
H62 H -0.0824 0.5022 0.3201 0.0354 1.0000 Uiso . . .
H821 H 0.2540 0.2976 0.4429 0.0534 1.0000 Uiso . . .
H822 H 0.2090 0.4085 0.4437 0.0534 1.0000 Uiso . . .
H823 H 0.2132 0.3719 0.3974 0.0534 1.0000 Uiso . . .
H921 H 0.1996 0.1218 0.4033 0.0556 1.0000 Uiso . . .
H922 H 0.1168 0.1098 0.3770 0.0556 1.0000 Uiso . . .
H923 H 0.1575 0.1938 0.3573 0.0556 1.0000 Uiso . . .
H1021 H 0.1941 0.1714 0.4733 0.0715 1.0000 Uiso . . .
H1022 H 0.1464 0.2762 0.4760 0.0715 1.0000 Uiso . . .
H1023 H 0.1112 0.1588 0.4495 0.0715 1.0000 Uiso . . .
H1221 H -0.1892 0.4755 0.3716 0.0994 0.5000 Uiso . . 1
H1222 H -0.1446 0.5475 0.3513 0.0994 0.5000 Uiso . . 1
H1223 H -0.1741 0.4212 0.3314 0.0994 0.5000 Uiso . . 1
H1321 H -0.1010 0.4942 0.4471 0.0915 0.5000 Uiso . . 1
H1322 H -0.0225 0.4538 0.4613 0.0915 0.5000 Uiso . . 1
H1323 H -0.0524 0.5671 0.4302 0.0915 0.5000 Uiso . . 1
H1421 H -0.1445 0.3076 0.4178 0.0980 0.5000 Uiso . . 1
H1422 H -0.0681 0.2585 0.4306 0.0980 0.5000 Uiso . . 1
H1423 H -0.1274 0.2455 0.3796 0.0980 0.5000 Uiso . . 1
H1521 H -0.1260 0.5386 0.4234 0.0833 0.5000 Uiso . . 2
H1522 H -0.0445 0.5523 0.4378 0.0833 0.5000 Uiso . . 2
H1523 H -0.0996 0.5922 0.3881 0.0833 0.5000 Uiso . . 2
H1621 H -0.1132 0.3382 0.4438 0.0923 0.5000 Uiso . . 2
H1622 H -0.0311 0.3428 0.4590 0.0923 0.5000 Uiso . . 2
H1623 H -0.0777 0.2472 0.4229 0.0923 0.5000 Uiso . . 2
H1721 H -0.1949 0.3978 0.3700 0.1087 0.5000 Uiso . . 2
H1722 H -0.1718 0.4447 0.3322 0.1087 0.5000 Uiso . . 2
H1723 H -0.1631 0.3094 0.3458 0.1087 0.5000 Uiso . . 2
H231 H 0.6082 0.8087 0.2419 0.0397 1.0000 Uiso . . .
H232 H 0.5414 0.7674 0.2496 0.0397 1.0000 Uiso . . .
H53 H 0.4553 0.5525 0.1079 0.0361 1.0000 Uiso . . .
H63 H 0.4181 0.7159 0.0607 0.0425 1.0000 Uiso . . .
H73 H 0.4602 0.9019 0.0944 0.0459 1.0000 Uiso . . .
H83 H 0.5246 0.9170 0.1724 0.0442 1.0000 Uiso . . .
H931 H 0.6937 0.7109 0.2546 0.0435 1.0000 Uiso . . .
H932 H 0.7086 0.5898 0.2828 0.0435 1.0000 Uiso . . .
H123 H 0.6059 0.3496 0.1537 0.0649 1.0000 Uiso . . .
H133 H 0.6779 0.3945 0.1196 0.1064 1.0000 Uiso . . .
H143 H 0.7598 0.5477 0.1515 0.1249 1.0000 Uiso . . .
H153 H 0.7588 0.6537 0.2117 0.0978 1.0000 Uiso . . .
H1631 H 0.6510 0.6627 0.3242 0.0299 1.0000 Uiso . . .
H1632 H 0.5687 0.6342 0.3028 0.0299 1.0000 Uiso . . .
H1931 H 0.5865 0.1419 0.2587 0.0321 1.0000 Uiso . . .
H1932 H 0.5570 0.2475 0.2247 0.0321 1.0000 Uiso . . .
H203 H 0.6538 0.1758 0.3404 0.0345 1.0000 Uiso . . .
H213 H 0.7039 0.3114 0.3991 0.0390 1.0000 Uiso . . .
H223 H 0.6904 0.5114 0.3805 0.0366 1.0000 Uiso . . .
H44 H 0.2759 0.2836 0.0809 0.0247 1.0000 Uiso . . .
H64 H 0.3166 0.4830 0.1907 0.0280 1.0000 Uiso . . .
H841 H 0.4708 0.1068 0.0916 0.0414 1.0000 Uiso . . .
H842 H 0.4955 0.1808 0.1377 0.0414 1.0000 Uiso . . .
H843 H 0.4309 0.0936 0.1233 0.0414 1.0000 Uiso . . .
H941 H 0.4577 0.2851 0.0463 0.0573 1.0000 Uiso . . .
H942 H 0.4824 0.3647 0.0910 0.0573 1.0000 Uiso . . .
H943 H 0.4099 0.3908 0.0482 0.0573 1.0000 Uiso . . .
H1041 H 0.3638 0.1516 0.0256 0.0616 1.0000 Uiso . . .
H1042 H 0.3133 0.2543 0.0264 0.0616 1.0000 Uiso . . .
H1043 H 0.3206 0.1377 0.0552 0.0616 1.0000 Uiso . . .
H1241 H 0.1348 0.5257 0.1109 0.0554 1.0000 Uiso . . .
H1242 H 0.2119 0.5640 0.1453 0.0554 1.0000 Uiso . . .
H1243 H 0.1911 0.5543 0.0919 0.0554 1.0000 Uiso . . .
H1341 H 0.1468 0.3473 0.1562 0.0620 1.0000 Uiso . . .
H1342 H 0.2237 0.3868 0.1905 0.0620 1.0000 Uiso . . .
H1343 H 0.2108 0.2604 0.1674 0.0620 1.0000 Uiso . . .
H1441 H 0.1116 0.3326 0.0748 0.0550 1.0000 Uiso . . .
H1442 H 0.1658 0.3587 0.0539 0.0550 1.0000 Uiso . . .
H1443 H 0.1735 0.2429 0.0832 0.0550 1.0000 Uiso . . .
H351 H 0.0908 0.5565 0.4859 0.1361 1.0000 Uiso . . .
H352 H 0.0924 0.6635 0.4547 0.1361 1.0000 Uiso . . .
H353 H 0.1050 0.5333 0.4420 0.1361 1.0000 Uiso . . .
H361 H 0.3431 0.2926 0.3990 0.3122 1.0000 Uiso . . .
H362 H 0.3810 0.3263 0.4519 0.3122 1.0000 Uiso . . .
H363 H 0.4222 0.3358 0.4208 0.3122 1.0000 Uiso . . .
H371 H 0.2621 0.5013 0.0425 0.1013 0.5000 Uiso . . 1
H372 H 0.3122 0.6119 0.0616 0.1013 0.5000 Uiso . . 1
H373 H 0.2344 0.6289 0.0232 0.1013 0.5000 Uiso . . 1
H381 H 0.2933 0.5330 0.0162 0.1013 0.5000 Uiso . . 2
H382 H 0.2996 0.6518 0.0436 0.1013 0.5000 Uiso . . 2
H383 H 0.2818 0.5323 0.0618 0.1013 0.5000 Uiso . . 2
H391 H 0.1262 0.5513 -0.0061 0.1018 0.5000 Uiso . . 3
H392 H 0.1065 0.6643 0.0149 0.1018 0.5000 Uiso . . 3
H393 H 0.0692 0.6411 -0.0389 0.1018 0.5000 Uiso . . 3
H3101 H 0.4128 0.9744 -0.0146 0.2376 0.5000 Uiso . . 1
H3102 H 0.4321 0.9384 -0.0554 0.2376 0.5000 Uiso . . 1
H3103 H 0.3526 0.9587 -0.0651 0.2376 0.5000 Uiso . . 1
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'
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
N11 . Zn1 N41 78.22(17) yes
N11 . Zn1 N111 75.6(2) yes
N41 . Zn1 N111 82.7(2) yes
N11 . Zn1 N181 77.5(2) yes
N41 . Zn1 N181 93.1(2) yes
N111 . Zn1 N181 153.1(2) yes
N11 . Zn1 O12 104.90(17) yes
N41 . Zn1 O12 171.98(18) yes
N111 . Zn1 O12 90.9(2) yes
N181 . Zn1 O12 94.79(19) yes
N11 . Zn1 C12 129.83(16) yes
N41 . Zn1 C12 146.55(16) yes
N111 . Zn1 C12 87.4(2) yes
N181 . Zn1 C12 109.21(19) yes
O12 . Zn1 C12 27.41(13) yes
N11 . Zn1 O22 168.88(17) yes
N41 . Zn1 O22 92.07(17) yes
N111 . Zn1 O22 98.03(19) yes
N181 . Zn1 O22 108.7(2) yes
O12 . Zn1 O22 84.05(17) yes
N11 . Zn1 C22 157.27(17) yes
N41 . Zn1 C22 117.22(15) yes
N111 . Zn1 C22 89.4(2) yes
N181 . Zn1 C22 115.8(2) yes
O12 . Zn1 C22 57.64(14) yes
C12 . Zn1 O22 57.76(16) yes
C12 . Zn1 C22 30.48(12) yes
O22 . Zn1 C22 27.79(13) yes
Zn1 . N11 C21 109.2(3) yes
Zn1 . N11 C91 108.8(4) yes
C21 . N11 C91 112.9(5) yes
Zn1 . N11 C161 103.3(4) yes
C21 . N11 C161 109.9(4) yes
C91 . N11 C161 112.3(5) yes
N11 . C21 C31 114.00(9) yes
N11 . C21 H2111 108.2 no
C31 . C21 H2111 108.1 no
N11 . C21 H212 108.4 no
C31 . C21 H212 108.6 no
H2111 . C21 H212 109.4 no
C21 . C31 N41 116.91(8) yes
C21 . C31 C81 120.76(8) yes
N41 . C31 C81 122.22(7) yes
Zn1 . N41 C31 114.1(2) yes
Zn1 . N41 C51 125.2(2) yes
C31 . N41 C51 118.59(8) yes
N41 . C51 C61 123.32(9) yes
N41 . C51 H51 118.1 no
C61 . C51 H51 118.6 no
C51 . C61 C71 116.74(9) yes
C51 . C61 H61 121.7 no
C71 . C61 H61 121.5 no
C61 . C71 C81 120.43(9) yes
C61 . C71 H71 120.2 no
C81 . C71 H71 119.4 no
C31 . C81 C71 118.62(9) yes
C31 . C81 H81 120.6 no
C71 . C81 H81 120.8 no
N11 . C91 C101 112.0(5) yes
N11 . C91 H911 108.8 no
C101 . C91 H911 109.0 no
N11 . C91 H912 108.6 no
C101 . C91 H912 108.9 no
H911 . C91 H912 109.5 no
C91 . C101 N111 118.8(6) yes
C91 . C101 C151 119.3(6) yes
N111 . C101 C151 121.8(7) yes
Zn1 . N111 C101 115.1(5) yes
Zn1 . N111 C121 125.7(5) yes
C101 . N111 C121 119.2(6) yes
N111 . C121 C131 122.7(7) yes
N111 . C121 H121 118.5 no
C131 . C121 H121 118.8 no
C121 . C131 C141 118.6(7) yes
C121 . C131 H131 120.8 no
C141 . C131 H131 120.5 no
C131 . C141 C151 119.1(7) yes
C131 . C141 H141 120.5 no
C151 . C141 H141 120.4 no
C101 . C151 C141 118.5(7) yes
C101 . C151 H151 120.6 no
C141 . C151 H151 120.9 no
N11 . C161 C171 112.3(5) yes
N11 . C161 H1611 108.8 no
C171 . C161 H1611 108.9 no
N11 . C161 H1612 108.7 no
C171 . C161 H1612 108.8 no
H1611 . C161 H1612 109.4 no
C161 . C171 N181 114.1(6) yes
C161 . C171 C221 124.2(6) yes
N181 . C171 C221 121.6(7) yes
C171 . N181 Zn1 114.2(4) yes
C171 . N181 C191 119.0(6) yes
Zn1 . N181 C191 126.8(5) yes
C191 . N191 H1911 120.0 no
C191 . N191 H1912 120.3 no
H1911 . N191 H1912 119.8 no
N191 . C191 N181 118.0(7) yes
N191 . C191 C201 120.7(7) yes
N181 . C191 C201 121.3(7) yes
C191 . C201 C211 118.2(7) yes
C191 . C201 H201 120.5 no
C211 . C201 H201 121.3 no
C201 . C211 C221 121.6(7) yes
C201 . C211 H211 119.3 no
C221 . C211 H211 119.1 no
C171 . C221 C211 118.3(7) yes
C171 . C221 H221 120.6 no
C211 . C221 H221 121.1 no
Zn1 . O12 C12 107.72(18) yes
O12 . C12 Zn1 44.86(12) yes
O12 . C12 C22 118.11(9) yes
Zn1 . C12 C22 73.94(12) yes
O12 . C12 C62 122.6(4) yes
Zn1 . C12 C62 164.9(4) yes
C22 . C12 C62 119.3(4) yes
Zn1 . O22 C22 108.5(2) yes
C12 . C22 O22 117.91(8) yes
C12 . C22 Zn1 75.57(13) yes
O22 . C22 Zn1 43.75(14) yes
C12 . C22 C32 118.56(8) yes
O22 . C22 C32 123.53(8) yes
Zn1 . C22 C32 162.2(3) yes
C22 . C32 C42 118.66(9) yes
C22 . C32 C72 119.4(4) yes
C42 . C32 C72 121.9(4) yes
C32 . C42 C52 123.3(4) yes
C32 . C42 H42 118.6 no
C52 . C42 H42 118.2 no
C42 . C52 C62 117.9(6) yes
C42 . C52 C112 122.1(5) yes
C62 . C52 C112 119.9(5) yes
C52 . C62 C12 122.1(6) yes
C52 . C62 H62 118.8 no
C12 . C62 H62 119.1 no
C32 . C72 C82 111.4(6) yes
C32 . C72 C92 110.5(6) yes
C82 . C72 C92 106.8(7) yes
C32 . C72 C102 112.6(7) yes
C82 . C72 C102 108.1(6) yes
C92 . C72 C102 107.3(7) yes
C72 . C82 H821 109.3 no
C72 . C82 H822 109.5 no
H821 . C82 H822 109.9 no
C72 . C82 H823 109.1 no
H821 . C82 H823 109.3 no
H822 . C82 H823 109.7 no
C72 . C92 H921 109.3 no
C72 . C92 H922 109.3 no
H921 . C92 H922 109.4 no
C72 . C92 H923 109.5 no
H921 . C92 H923 109.6 no
H922 . C92 H923 109.6 no
C72 . C102 H1021 109.9 no
C72 . C102 H1022 109.4 no
H1021 . C102 H1022 109.3 no
C72 . C102 H1023 109.7 no
H1021 . C102 H1023 109.6 no
H1022 . C102 H1023 109.0 no
C52 . C112 C122 112.08(6) yes
C52 . C112 C132 112.05(6) yes
C122 . C112 C132 106.69(6) yes
C52 . C112 C142 112.13(6) yes
C122 . C112 C142 106.74(6) yes
C132 . C112 C142 106.76(6) yes
C52 . C112 C152 112.15(9) yes
C122 . C112 C152 75.0(5) yes
C132 . C112 C152 34.9(5) yes
C142 . C112 C152 130.7(3) yes
C52 . C112 C162 112.02(9) yes
C122 . C112 C162 130.9(3) yes
C132 . C112 C162 75.1(5) yes
C142 . C112 C162 35.0(5) yes
C152 . C112 C162 106.70(9) yes
C52 . C112 C172 112.09(9) yes
C122 . C112 C172 35.1(5) yes
C132 . C112 C172 130.9(3) yes
C142 . C112 C172 74.9(5) yes
C152 . C112 C172 106.82(9) yes
C162 . C112 C172 106.69(9) yes
C112 . C122 H1221 109.1 no
C112 . C122 H1222 109.1 no
H1221 . C122 H1222 109.2 no
C112 . C122 H1223 109.7 no
H1221 . C122 H1223 109.8 no
H1222 . C122 H1223 109.9 no
C112 . C132 H1321 109.1 no
C112 . C132 H1322 109.2 no
H1321 . C132 H1322 108.6 no
C112 . C132 H1323 110.0 no
H1321 . C132 H1323 109.9 no
H1322 . C132 H1323 110.0 no
C112 . C142 H1421 109.6 no
C112 . C142 H1422 110.0 no
H1421 . C142 H1422 109.9 no
C112 . C142 H1423 109.2 no
H1421 . C142 H1423 108.8 no
H1422 . C142 H1423 109.3 no
C112 . C152 H1521 109.0 no
C112 . C152 H1522 109.3 no
H1521 . C152 H1522 109.0 no
C112 . C152 H1523 109.7 no
H1521 . C152 H1523 109.6 no
H1522 . C152 H1523 110.1 no
C112 . C162 H1621 109.4 no
C112 . C162 H1622 109.8 no
H1621 . C162 H1622 109.8 no
C112 . C162 H1623 109.3 no
H1621 . C162 H1623 109.0 no
H1622 . C162 H1623 109.6 no
C112 . C172 H1721 109.4 no
C112 . C172 H1722 109.4 no
H1721 . C172 H1722 109.3 no
C112 . C172 H1723 109.6 no
H1721 . C172 H1723 109.5 no
H1722 . C172 H1723 109.5 no
N13 . Zn2 N43 75.87(18) yes
N13 . Zn2 N113 78.4(2) yes
N43 . Zn2 N113 84.8(2) yes
N13 . Zn2 N183 77.8(2) yes
N43 . Zn2 N183 153.6(2) yes
N113 . Zn2 N183 91.2(2) yes
N13 . Zn2 O14 107.58(18) yes
N43 . Zn2 O14 91.1(2) yes
N113 . Zn2 O14 171.7(2) yes
N183 . Zn2 O14 95.67(18) yes
N13 . Zn2 C14 131.89(17) yes
N43 . Zn2 C14 86.5(2) yes
N113 . Zn2 C14 144.7(2) yes
N183 . Zn2 C14 110.58(19) yes
O14 . Zn2 C14 27.35(13) yes
N13 . Zn2 O24 167.01(19) yes
N43 . Zn2 O24 97.98(18) yes
N113 . Zn2 O24 89.72(19) yes
N183 . Zn2 O24 108.1(2) yes
O14 . Zn2 O24 83.70(16) yes
N13 . Zn2 C24 158.61(17) yes
N43 . Zn2 C24 88.42(19) yes
N113 . Zn2 C24 115.02(18) yes
N183 . Zn2 C24 116.6(2) yes
O14 . Zn2 C24 57.53(13) yes
C14 . Zn2 O24 57.82(15) yes
C14 . Zn2 C24 30.52(11) yes
O24 . Zn2 C24 27.93(12) yes
Zn2 . N13 C23 109.0(3) yes
Zn2 . N13 C93 107.9(4) yes
C23 . N13 C93 112.0(5) yes
Zn2 . N13 C163 102.5(4) yes
C23 . N13 C163 114.3(4) yes
C93 . N13 C163 110.6(6) yes
N13 . C23 C33 113.97(9) yes
N13 . C23 H231 108.3 no
C33 . C23 H231 108.3 no
N13 . C23 H232 108.4 no
C33 . C23 H232 108.4 no
H231 . C23 H232 109.5 no
C23 . C33 N43 116.93(8) yes
C23 . C33 C83 120.83(8) yes
N43 . C33 C83 122.22(7) yes
Zn2 . N43 C33 115.73(19) yes
Zn2 . N43 C53 125.5(2) yes
C33 . N43 C53 118.57(8) yes
N43 . C53 C63 123.33(8) yes
N43 . C53 H53 118.2 no
C63 . C53 H53 118.5 no
C53 . C63 C73 116.78(9) yes
C53 . C63 H63 121.7 no
C73 . C63 H63 121.5 no
C63 . C73 C83 120.41(9) yes
C63 . C73 H73 120.3 no
C83 . C73 H73 119.3 no
C33 . C83 C73 118.60(8) yes
C33 . C83 H83 120.4 no
C73 . C83 H83 121.0 no
N13 . C93 C103 115.6(6) yes
N13 . C93 H931 107.9 no
C103 . C93 H931 107.7 no
N13 . C93 H932 108.2 no
C103 . C93 H932 108.0 no
H931 . C93 H932 109.3 no
C93 . C103 N113 116.1(6) yes
C93 . C103 C153 122.1(7) yes
N113 . C103 C153 121.6(8) yes
Zn2 . N113 C103 113.9(4) yes
Zn2 . N113 C123 124.8(5) yes
C103 . N113 C123 118.1(6) yes
N113 . C123 C133 123.7(8) yes
N113 . C123 H123 118.1 no
C133 . C123 H123 118.2 no
C123 . C133 C143 117.6(10) yes
C123 . C133 H133 121.3 no
C143 . C133 H133 121.2 no
C133 . C143 C153 119.0(9) yes
C133 . C143 H143 120.5 no
C153 . C143 H143 120.5 no
C103 . C153 C143 119.9(9) yes
C103 . C153 H153 119.7 no
C143 . C153 H153 120.3 no
N13 . C163 C173 110.9(6) yes
N13 . C163 H1631 109.1 no
C173 . C163 H1631 109.1 no
N13 . C163 H1632 109.1 no
C173 . C163 H1632 109.1 no
H1631 . C163 H1632 109.6 no
C163 . C173 N183 116.1(6) yes
C163 . C173 C223 120.8(6) yes
N183 . C173 C223 123.0(7) yes
Zn2 . N183 C173 114.6(5) yes
Zn2 . N183 C193 127.1(5) yes
C173 . N183 C193 118.4(6) yes
C193 . N193 H1931 120.2 no
C193 . N193 H1932 119.9 no
H1931 . N193 H1932 119.9 no
N193 . C193 N183 117.6(6) yes
N193 . C193 C203 121.3(6) yes
N183 . C193 C203 121.1(6) yes
C193 . C203 C213 119.6(7) yes
C193 . C203 H203 120.0 no
C213 . C203 H203 120.4 no
C203 . C213 C223 118.5(7) yes
C203 . C213 H213 120.7 no
C223 . C213 H213 120.8 no
C213 . C223 C173 119.4(7) yes
C213 . C223 H223 120.4 no
C173 . C223 H223 120.2 no
Zn2 . O14 C14 107.06(19) yes
O14 . C14 Zn2 45.59(12) yes
O14 . C14 C24 118.05(9) yes
Zn2 . C14 C24 73.43(12) yes
O14 . C14 C64 122.2(4) yes
Zn2 . C14 C64 165.6(4) yes
C24 . C14 C64 119.6(4) yes
Zn2 . O24 C24 108.5(2) yes
C14 . C24 O24 117.88(8) yes
C14 . C24 Zn2 76.05(13) yes
O24 . C24 Zn2 43.56(14) yes
C14 . C24 C34 118.60(8) yes
O24 . C24 C34 123.52(8) yes
Zn2 . C24 C34 161.9(3) yes
C24 . C34 C44 118.66(9) yes
C24 . C34 C74 119.4(4) yes
C44 . C34 C74 121.9(4) yes
C34 . C44 C54 122.9(4) yes
C34 . C44 H44 118.4 no
C54 . C44 H44 118.7 no
C44 . C54 C64 118.4(6) yes
C44 . C54 C114 123.1(6) yes
C64 . C54 C114 118.4(6) yes
C14 . C64 C54 121.6(6) yes
C14 . C64 H64 119.3 no
C54 . C64 H64 119.1 no
C34 . C74 C84 110.9(6) yes
C34 . C74 C94 110.9(6) yes
C84 . C74 C94 109.1(6) yes
C34 . C74 C104 112.4(6) yes
C84 . C74 C104 107.2(6) yes
C94 . C74 C104 106.1(6) yes
C74 . C84 H841 109.5 no
C74 . C84 H842 109.3 no
H841 . C84 H842 109.9 no
C74 . C84 H843 109.0 no
H841 . C84 H843 109.6 no
H842 . C84 H843 109.6 no
C74 . C94 H941 109.6 no
C74 . C94 H942 109.6 no
H941 . C94 H942 109.6 no
C74 . C94 H943 109.4 no
H941 . C94 H943 109.3 no
H942 . C94 H943 109.4 no
C74 . C104 H1041 109.6 no
C74 . C104 H1042 109.3 no
H1041 . C104 H1042 109.5 no
C74 . C104 H1043 109.3 no
H1041 . C104 H1043 109.7 no
H1042 . C104 H1043 109.5 no
C54 . C114 C124 109.2(5) yes
C54 . C114 C134 110.0(6) yes
C124 . C114 C134 108.4(7) yes
C54 . C114 C144 112.3(6) yes
C124 . C114 C144 108.0(6) yes
C134 . C114 C144 108.9(6) yes
C114 . C124 H1241 109.3 no
C114 . C124 H1242 109.4 no
H1241 . C124 H1242 109.5 no
C114 . C124 H1243 109.4 no
H1241 . C124 H1243 109.6 no
H1242 . C124 H1243 109.6 no
C114 . C134 H1341 109.9 no
C114 . C134 H1342 109.6 no
H1341 . C134 H1342 109.3 no
C114 . C134 H1343 109.6 no
H1341 . C134 H1343 109.4 no
H1342 . C134 H1343 109.0 no
C114 . C144 H1441 109.6 no
C114 . C144 H1442 109.7 no
H1441 . C144 H1442 109.3 no
C114 . C144 H1443 109.6 no
H1441 . C144 H1443 109.2 no
H1442 . C144 H1443 109.4 no
N15 . C25 C35 177.9(12) yes
C25 . C35 H351 109.7 no
C25 . C35 H352 109.5 no
H351 . C35 H352 109.3 no
C25 . C35 H353 109.6 no
H351 . C35 H353 109.4 no
H352 . C35 H353 109.2 no
N16 . C26 C36 160(3) yes
C26 . C36 H361 109.8 no
C26 . C36 H362 112.1 no
H361 . C36 H362 108.4 no
C26 . C36 H363 110.6 no
H361 . C36 H363 107.1 no
H362 . C36 H363 108.6 no
N17 . C27 C378 180(3) yes
C27 . C378 C28 102.2(14) yes
C27 . C378 H371 110.8 no
C28 . C378 H371 87.9 no
C27 . C378 H372 108.8 no
C28 . C378 H372 135.5 no
H371 . C378 H372 109.1 no
C27 . C378 H373 109.2 no
C28 . C378 H373 28.6 no
H371 . C378 H373 110.0 no
H372 . C378 H373 108.9 no
C27 . C378 H381 25.6 no
C28 . C378 H381 110.2 no
H371 . C378 H381 86.5 no
H372 . C378 H381 111.6 no
H373 . C378 H381 127.7 no
C27 . C378 H382 90.3 no
C28 . C378 H382 109.4 no
H371 . C378 H382 149.7 no
H372 . C378 H382 41.4 no
H373 . C378 H382 81.5 no
C27 . C378 H383 133.9 no
C28 . C378 H383 109.7 no
H371 . C378 H383 41.0 no
H372 . C378 H383 69.3 no
H373 . C378 H383 114.9 no
H381 . C378 H382 109.2 no
H381 . C378 H383 109.6 no
H382 . C378 H383 108.7 no
C378 . C28 N18 176.8(19) yes
C29 2_565 N19 C29 179.990 yes
N19 . C29 C39 178(2) yes
C29 . C39 H391 109.8 no
C29 . C39 H392 110.2 no
H391 . C39 H392 108.0 no
C29 . C39 H393 110.6 no
H391 . C39 H393 109.1 no
H392 . C39 H393 109.0 no
N110 . C210 C310 169(6) yes
C210 . C310 H3101 107.0 no
C210 . C310 H3102 108.4 no
H3101 . C310 H3102 106.7 no
C210 . C310 H3103 111.7 no
H3101 . C310 H3103 111.1 no
H3102 . C310 H3103 111.6 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 N11 . 2.236(5) yes
Zn1 N41 . 2.211(4) yes
Zn1 N111 . 2.223(6) yes
Zn1 N181 . 2.148(6) yes
Zn1 O12 . 2.045(4) yes
Zn1 C12 . 2.762(4) yes
Zn1 O22 . 1.998(4) yes
Zn1 C22 . 2.740(4) yes
N11 C21 . 1.468(6) yes
N11 C91 . 1.490(9) yes
N11 C161 . 1.456(9) yes
C21 C31 . 1.512(5) yes
C21 H2111 . 0.993 no
C21 H212 . 0.988 no
C31 N41 . 1.330(5) yes
C31 C81 . 1.372(5) yes
N41 C51 . 1.338(5) yes
C51 C61 . 1.362(6) yes
C51 H51 . 0.954 no
C61 C71 . 1.401(6) yes
C61 H61 . 0.955 no
C71 C81 . 1.357(6) yes
C71 H71 . 0.948 no
C81 H81 . 0.950 no
C91 C101 . 1.491(10) yes
C91 H911 . 0.988 no
C91 H912 . 0.991 no
C101 N111 . 1.316(9) yes
C101 C151 . 1.396(10) yes
N111 C121 . 1.338(9) yes
C121 C131 . 1.360(10) yes
C121 H121 . 0.949 no
C131 C141 . 1.385(11) yes
C131 H131 . 0.951 no
C141 C151 . 1.372(11) yes
C141 H141 . 0.950 no
C151 H151 . 0.952 no
C161 C171 . 1.507(10) yes
C161 H1611 . 0.989 no
C161 H1612 . 0.992 no
C171 N181 . 1.378(9) yes
C171 C221 . 1.376(9) yes
N181 C191 . 1.347(9) yes
N191 C191 . 1.353(9) yes
N191 H1911 . 0.911 no
N191 H1912 . 0.911 no
C191 C201 . 1.396(10) yes
C201 C211 . 1.375(11) yes
C201 H201 . 0.950 no
C211 C221 . 1.367(10) yes
C211 H211 . 0.951 no
C221 H221 . 0.950 no
O12 C12 . 1.335(6) yes
C12 C22 . 1.447(5) yes
C12 C62 . 1.375(8) yes
O22 C22 . 1.347(5) yes
C22 C32 . 1.405(6) yes
C32 C42 . 1.415(7) yes
C32 C72 . 1.540(9) yes
C42 C52 . 1.355(9) yes
C42 H42 . 0.950 no
C52 C62 . 1.409(10) yes
C52 C112 . 1.519(5) yes
C62 H62 . 0.949 no
C72 C82 . 1.536(10) yes
C72 C92 . 1.521(11) yes
C72 C102 . 1.523(12) yes
C82 H821 . 0.980 no
C82 H822 . 0.975 no
C82 H823 . 0.982 no
C92 H921 . 0.981 no
C92 H922 . 0.980 no
C92 H923 . 0.978 no
C102 H1021 . 0.978 no
C102 H1022 . 0.985 no
C102 H1023 . 0.981 no
C112 C122 . 1.539(6) yes
C112 C132 . 1.525(6) yes
C112 C142 . 1.524(6) yes
C112 C152 . 1.520(9) yes
C112 C162 . 1.544(9) yes
C112 C172 . 1.528(9) yes
C122 H1221 . 0.982 no
C122 H1222 . 0.981 no
C122 H1223 . 0.974 no
C132 H1321 . 0.986 no
C132 H1322 . 0.985 no
C132 H1323 . 0.968 no
C142 H1421 . 0.980 no
C142 H1422 . 0.974 no
C142 H1423 . 0.988 no
C152 H1521 . 0.985 no
C152 H1522 . 0.980 no
C152 H1523 . 0.972 no
C162 H1621 . 0.982 no
C162 H1622 . 0.974 no
C162 H1623 . 0.985 no
C172 H1721 . 0.981 no
C172 H1722 . 0.981 no
C172 H1723 . 0.979 no
Zn2 N13 . 2.257(5) yes
Zn2 N43 . 2.216(4) yes
Zn2 N113 . 2.221(5) yes
Zn2 N183 . 2.136(6) yes
Zn2 O14 . 2.047(3) yes
Zn2 C14 . 2.739(3) yes
Zn2 O24 . 1.966(4) yes
Zn2 C24 . 2.705(4) yes
N13 C23 . 1.451(6) yes
N13 C93 . 1.479(9) yes
N13 C163 . 1.497(9) yes
C23 C33 . 1.512(6) yes
C23 H231 . 0.991 no
C23 H232 . 0.989 no
C33 N43 . 1.338(5) yes
C33 C83 . 1.387(5) yes
N43 C53 . 1.342(5) yes
C53 C63 . 1.375(6) yes
C53 H53 . 0.953 no
C63 C73 . 1.411(6) yes
C63 H63 . 0.953 no
C73 C83 . 1.359(6) yes
C73 H73 . 0.947 no
C83 H83 . 0.949 no
C93 C103 . 1.500(12) yes
C93 H931 . 0.993 no
C93 H932 . 0.989 no
C103 N113 . 1.344(9) yes
C103 C153 . 1.374(11) yes
N113 C123 . 1.328(10) yes
C123 C133 . 1.360(13) yes
C123 H123 . 0.948 no
C133 C143 . 1.405(15) yes
C133 H133 . 0.950 no
C143 C153 . 1.349(15) yes
C143 H143 . 0.946 no
C153 H153 . 0.951 no
C163 C173 . 1.511(10) yes
C163 H1631 . 0.990 no
C163 H1632 . 0.989 no
C173 N183 . 1.352(9) yes
C173 C223 . 1.350(10) yes
N183 C193 . 1.330(9) yes
N193 C193 . 1.364(9) yes
N193 H1931 . 0.909 no
N193 H1932 . 0.912 no
C193 C203 . 1.410(10) yes
C203 C213 . 1.364(11) yes
C203 H203 . 0.952 no
C213 C223 . 1.388(11) yes
C213 H213 . 0.952 no
C223 H223 . 0.946 no
O14 C14 . 1.316(5) yes
C14 C24 . 1.433(5) yes
C14 C64 . 1.399(7) yes
O24 C24 . 1.336(5) yes
C24 C34 . 1.402(5) yes
C34 C44 . 1.413(6) yes
C34 C74 . 1.549(8) yes
C44 C54 . 1.372(9) yes
C44 H44 . 0.950 no
C54 C64 . 1.381(9) yes
C54 C114 . 1.548(9) yes
C64 H64 . 0.950 no
C74 C84 . 1.549(10) yes
C74 C94 . 1.521(11) yes
C74 C104 . 1.532(10) yes
C84 H841 . 0.978 no
C84 H842 . 0.978 no
C84 H843 . 0.981 no
C94 H941 . 0.980 no
C94 H942 . 0.978 no
C94 H943 . 0.982 no
C104 H1041 . 0.978 no
C104 H1042 . 0.981 no
C104 H1043 . 0.979 no
C114 C124 . 1.546(10) yes
C114 C134 . 1.498(11) yes
C114 C144 . 1.534(11) yes
C124 H1241 . 0.980 no
C124 H1242 . 0.980 no
C124 H1243 . 0.979 no
C134 H1341 . 0.978 no
C134 H1342 . 0.984 no
C134 H1343 . 0.982 no
C144 H1441 . 0.982 no
C144 H1442 . 0.980 no
C144 H1443 . 0.981 no
N15 C25 . 1.180(8) yes
C25 C35 . 1.432(17) yes
C35 H351 . 0.979 no
C35 H352 . 0.982 no
C35 H353 . 0.981 no
N16 C26 . 1.197(9) yes
C26 C36 . 1.36(3) yes
C36 H361 . 0.996 no
C36 H362 . 0.977 no
C36 H363 . 0.994 no
N17 C27 . 1.189(9) yes
C27 C378 . 1.40(2) yes
C378 C28 . 1.400(17) yes
C378 H371 . 0.976 no
C378 H372 . 0.989 no
C378 H373 . 0.978 no
C378 H381 . 0.977 no
C378 H382 . 0.987 no
C378 H383 . 0.982 no
N18 C28 . 1.185(9) yes
N19 C29 2_565 1.182(9) yes
N19 C29 . 1.182(9) yes
C29 C39 . 1.15(2) yes
C39 H391 . 0.988 no
C39 H392 . 0.990 no
C39 H393 . 0.976 no
N110 C210 . 1.191(9) yes
C210 C310 . 1.12(5) yes
C310 H3101 . 1.000 no
C310 H3102 . 0.994 no
C310 H3103 . 0.940 no
loop_
_oxford_twin_element_scale_factors
0.8433(11)
0.1567(11)
