# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MPB164
_database_code_depnum_ccdc_archive 'CCDC 1044305'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_chemical_name_systematic        
;
[Zn(dippNacNac)I] .(C6H6)
;
_chemical_melting_point          ?

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_cell_length_a                   13.00090(10)
_cell_length_b                   24.7338(2)
_cell_length_c                   10.81700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3478.33(5)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a m '
_symmetry_space_group_name_Hall  '-P 2c 2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
-x,-y,z+1/2
x,y,-z+1/2
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,z+1/2

loop_
_atom_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
Zn -1.5491 0.6778 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'
I -0.3257 6.8362 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
C 0.0181 0.0091 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'


_cell_formula_units_Z            4

_chemical_formula_sum            'C35 H47 I1 N2 Zn1'
_chemical_formula_moiety         'C29 H41 I1 N2 Zn1, C6 H6'
_chemical_compound_source        ?
_chemical_formula_weight         688.06


_cell_measurement_reflns_used    32753
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416.000
_exptl_absorpt_coefficient_mu    8.109

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_T_max  0.44
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            77460
_reflns_number_total             3841
_diffrn_reflns_av_R_equivalents  0.061

_diffrn_reflns_theta_min         3.574
_diffrn_reflns_theta_max         76.510
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        76.510
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              0
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   3.07
_oxford_diffrn_Wilson_scale      0.81

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.57
_refine_diff_density_max         2.77


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     162
_refine_ls_number_parameters     269
_oxford_refine_ls_R_factor_ref   0.0592
_refine_ls_wR_factor_ref         0.0225
_refine_ls_goodness_of_fit_ref   1.1012
_refine_ls_shift/su_max          0.0010047
_refine_ls_shift/su_mean         0.0000676


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3822
_refine_ls_R_factor_all          0.0637
_refine_ls_wR_factor_all         0.0236

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3528
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_gt          0.0228

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_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: 
 -1.27 -16.1 -8.17 -7.53 -3.48 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.18205(5) 0.37136(2) 0.2500 0.0314 1.0000 Uani S T . . . .
I1 I -0.00651(3) 0.374580(14) 0.2500 0.0748 1.0000 Uani S T . . . .
N1 N 0.2818(3) 0.31430(13) 0.2500 0.0269 1.0000 Uani S T . . . .
N2 N 0.2699(3) 0.43410(13) 0.2500 0.0256 1.0000 Uani S T . . . .
C1 C 0.3821(3) 0.32597(16) 0.2500 0.0299 1.0000 Uani DS TU . . . .
C2 C 0.4216(4) 0.37861(17) 0.250000(7) 0.0333 1.0000 Uani S T . . . .
C3 C 0.3709(3) 0.42857(17) 0.2500 0.0310 1.0000 Uani DS TU . . . .
C4 C 0.4590(3) 0.28007(18) 0.250000(6) 0.0411 1.0000 Uani DS TU . . . .
C5 C 0.4379(4) 0.47819(18) 0.250000(6) 0.0516 1.0000 Uani DS TU . . . .
C6 C 0.2531(3) 0.25779(16) 0.2500 0.0291 1.0000 Uani S T . . . .
C7 C 0.2403(3) 0.23095(11) 0.1377(3) 0.0318 1.0000 Uani . U . . . .
C8 C 0.2152(2) 0.17614(12) 0.1400(3) 0.0360 1.0000 Uani . . . . . .
C9 C 0.2035(3) 0.14880(17) 0.250000(7) 0.0346 1.0000 Uani S T . . . .
C10 C 0.2567(3) 0.25945(14) 0.0142(3) 0.0458 1.0000 Uani D U . . . .
C11 C 0.1588(10) 0.2789(6) -0.036(2) 0.0578 0.5000 Uani D U . 1 1 .
C12 C 0.3086(11) 0.2292(7) -0.0834(11) 0.0569 0.5000 Uani D U . 1 1 .
C13 C 0.2230(3) 0.48709(16) 0.2500 0.0275 1.0000 Uani S T . . . .
C14 C 0.1987(2) 0.51138(12) 0.1367(3) 0.0299 1.0000 Uani . U . . . .
C15 C 0.1479(3) 0.56124(12) 0.1395(3) 0.0372 1.0000 Uani . . . . . .
C16 C 0.1233(4) 0.58553(18) 0.250000(7) 0.0404 1.0000 Uani S T . . . .
C17 C 0.2255(3) 0.48487(13) 0.0147(3) 0.0385 1.0000 Uani D U . . . .
C18 C 0.1319(9) 0.4757(5) -0.0683(12) 0.0606 0.5000 Uani D U . 2 1 .
C19 C 0.3105(7) 0.5172(5) -0.0514(11) 0.0578 0.5000 Uani D U . 2 1 .
C20 C 0.4403(5) 0.6228(3) 0.1859(2) 0.0560 0.6500 Uani D U . . 1 .
C21 C 0.5327(4) 0.6238(3) 0.1221(6) 0.0625 0.6500 Uani D U . . 1 .
C22 C 0.6255(5) 0.6236(3) 0.1858(2) 0.0629 0.6500 Uani D U . . 1 .
C30 C 0.4275(9) 0.6263(9) 0.250000(7) 0.0585 0.3500 Uani DS TU . . 2 .
C31 C 0.4812(7) 0.6244(7) 0.1390(5) 0.0577 0.3500 Uani D U . . 2 .
C32 C 0.5879(7) 0.6221(7) 0.1387(5) 0.0580 0.3500 Uani D U . . 2 .
C33 C 0.6412(9) 0.6228(9) 0.250000(7) 0.0600 0.3500 Uani DS TU . . 2 .
C111 C 0.1470(11) 0.2670(6) -0.053(2) 0.0593 0.5000 Uani D U . 1 2 .
C121 C 0.3382(11) 0.2247(7) -0.0643(11) 0.0517 0.5000 Uani D U . 1 2 .
C181 C 0.1293(8) 0.4588(4) -0.0423(10) 0.0463 0.5000 Uani D U . 2 2 .
C191 C 0.2731(7) 0.5244(4) -0.0779(9) 0.0438 0.5000 Uani D U . 2 2 .
H21 H 0.5074 0.3786 0.2500 0.0500 1.0000 Uiso RS . . . . .
H41 H 0.4235 0.2465 0.2500 0.0497 0.5000 Uiso RS . . . 1 .
H42 H 0.5009 0.2825 0.1783 0.0497 0.5000 Uiso R . . . 1 .
H43 H 0.5267 0.2945 0.2500 0.0497 0.5000 Uiso RS . . . 2 .
H44 H 0.4493 0.2585 0.1783 0.0497 0.5000 Uiso R . . . 2 .
H51 H 0.3953 0.5094 0.2500 0.0580 0.5000 Uiso RS . . . 1 .
H52 H 0.4801 0.4783 0.1783 0.0580 0.5000 Uiso R . . . 1 .
H53 H 0.5083 0.4680 0.2500 0.0580 0.5000 Uiso RS . . . 2 .
H54 H 0.4236 0.4990 0.1783 0.0580 0.5000 Uiso R . . . 2 .
H81 H 0.2075 0.1578 0.0658 0.0425 1.0000 Uiso R . . . . .
H91 H 0.1867 0.1117 0.2500 0.0421 1.0000 Uiso RS . . . . .
H101 H 0.2853 0.2985 0.0291 0.0500 1.0000 Uiso R . . . . .
H111 H 0.1123 0.2488 -0.0420 0.0841 0.5000 Uiso R . . 1 1 .
H112 H 0.1313 0.3051 0.0215 0.0841 0.5000 Uiso R . . 1 1 .
H113 H 0.1660 0.2955 -0.1169 0.0841 0.5000 Uiso R . . 1 1 .
H121 H 0.3236 0.2521 -0.1534 0.0860 0.5000 Uiso R . . 1 1 .
H122 H 0.2646 0.2000 -0.1105 0.0860 0.5000 Uiso R . . 1 1 .
H123 H 0.3718 0.2144 -0.0501 0.0863 0.5000 Uiso R . . 1 1 .
H151 H 0.1309 0.5783 0.0647 0.0445 1.0000 Uiso R . . . . .
H161 H 0.0895 0.6189 0.2500 0.0471 1.0000 Uiso RS . . . . .
H171 H 0.2662 0.4496 0.0266 0.0500 1.0000 Uiso R . . . . .
H181 H 0.1514 0.4572 -0.1430 0.0820 0.5000 Uiso R . . 2 1 .
H182 H 0.0820 0.4545 -0.0228 0.0822 0.5000 Uiso R . . 2 1 .
H183 H 0.1024 0.5100 -0.0905 0.0820 0.5000 Uiso R . . 2 1 .
H191 H 0.3254 0.5002 -0.1300 0.0810 0.5000 Uiso R . . 2 1 .
H192 H 0.2865 0.5538 -0.0648 0.0811 0.5000 Uiso R . . 2 1 .
H193 H 0.3716 0.5177 -0.0012 0.0811 0.5000 Uiso R . . 2 1 .
H201 H 0.3769 0.6228 0.1422 0.0750 0.6500 Uiso R . . . 1 .
H211 H 0.5326 0.6238 0.0343 0.0750 0.6500 Uiso R . . . 1 .
H221 H 0.6888 0.6235 0.1420 0.0750 0.6500 Uiso R . . . 1 .
H301 H 0.3546 0.6293 0.2500 0.0865 0.3500 Uiso RS . . . 2 .
H311 H 0.4447 0.6242 0.0629 0.0852 0.3500 Uiso R . . . 2 .
H321 H 0.6243 0.6205 0.0626 0.0846 0.3500 Uiso R . . . 2 .
H331 H 0.7143 0.6233 0.2500 0.0863 0.3500 Uiso RS . . . 2 .
H1111 H 0.0966 0.2849 0.0001 0.0822 0.5000 Uiso R . . 1 2 .
H1112 H 0.1591 0.2886 -0.1255 0.0821 0.5000 Uiso R . . 1 2 .
H1113 H 0.1206 0.2324 -0.0777 0.0821 0.5000 Uiso R . . 1 2 .
H1211 H 0.3932 0.2130 -0.0095 0.0771 0.5000 Uiso R . . 1 2 .
H1212 H 0.3667 0.2466 -0.1303 0.0770 0.5000 Uiso R . . 1 2 .
H1213 H 0.3050 0.1931 -0.0998 0.0771 0.5000 Uiso R . . 1 2 .
H1811 H 0.1492 0.4389 -0.1152 0.0762 0.5000 Uiso R . . 2 2 .
H1812 H 0.0799 0.4864 -0.0650 0.0761 0.5000 Uiso R . . 2 2 .
H1813 H 0.0991 0.4346 0.0177 0.0760 0.5000 Uiso R . . 2 2 .
H1911 H 0.2986 0.5047 -0.1485 0.0690 0.5000 Uiso R . . 2 2 .
H1912 H 0.3288 0.5442 -0.0393 0.0691 0.5000 Uiso R . . 2 2 .
H1913 H 0.2208 0.5495 -0.1048 0.0689 0.5000 Uiso R . . 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.280(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . I1 . 2.4528(7) yes
Zn1 . N1 . 1.917(3) yes
Zn1 . N2 . 1.927(3) yes
N1 . C1 . 1.336(5) yes
N1 . C6 . 1.447(5) yes
N2 . C3 . 1.321(5) yes
N2 . C13 . 1.445(5) yes
C1 . C2 . 1.400(6) yes
C1 . C4 . 1.512(5) yes
C2 . C3 . 1.401(6) yes
C2 . H21 . 1.115 no
C3 . C5 . 1.504(5) yes
C4 . H42 6_555 0.950 no
C4 . H41 . 0.950 no
C4 . H42 . 0.950 no
C5 . H52 6_555 0.950 no
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . C7 6_555 1.395(4) yes
C6 . C7 . 1.395(4) yes
C7 . C8 . 1.395(4) yes
C7 . C10 . 1.525(4) yes
C8 . C9 . 1.377(4) yes
C8 . H81 . 0.927 no
C9 . H91 . 0.944 no
C10 . C11 . 1.467(8) yes
C10 . C12 . 1.459(8) yes
C10 . H101 . 1.048 no
C10 . C111 . 1.610(8) yes
C10 . C121 . 1.607(8) yes
C10 . H101 . 1.048 no
C11 . H111 . 0.963 no
C11 . H112 . 0.969 no
C11 . H113 . 0.966 no
C12 . H121 . 0.966 no
C12 . H122 . 0.967 no
C12 . H123 . 0.969 no
C13 . C14 6_555 1.401(3) yes
C13 . C14 . 1.401(3) yes
C14 . C15 . 1.399(4) yes
C14 . C17 . 1.515(4) yes
C15 . C16 . 1.375(4) yes
C15 . H151 . 0.939 no
C16 . H161 . 0.935 no
C17 . C18 . 1.528(8) yes
C17 . C19 . 1.539(8) yes
C17 . H171 . 1.030 no
C17 . C181 . 1.536(8) yes
C17 . C191 . 1.531(7) yes
C17 . H171 . 1.030 no
C18 . H181 . 0.964 no
C18 . H182 . 0.969 no
C18 . H183 . 0.962 no
C19 . H191 . 0.968 no
C19 . H192 . 0.969 no
C19 . H193 . 0.962 no
C20 . C20 6_555 1.387(5) yes
C20 . C21 . 1.386(4) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.389(5) yes
C21 . H211 . 0.950 no
C22 . C22 6_555 1.389(5) yes
C22 . H221 . 0.950 no
C30 . C31 6_555 1.390(3) yes
C30 . C31 . 1.390(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.388(5) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.390(3) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C111 . H1111 . 0.973 no
C111 . H1112 . 0.966 no
C111 . H1113 . 0.962 no
C121 . H1211 . 0.973 no
C121 . H1212 . 0.970 no
C121 . H1213 . 0.971 no
C181 . H1811 . 0.965 no
C181 . H1812 . 0.967 no
C181 . H1813 . 0.966 no
C191 . H1911 . 0.964 no
C191 . H1912 . 0.969 no
C191 . H1913 . 0.965 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 . Zn1 . N1 . 134.45(11) yes
I1 . Zn1 . N2 . 124.48(11) yes
N1 . Zn1 . N2 . 101.07(15) yes
Zn1 . N1 . C1 . 120.1(3) yes
Zn1 . N1 . C6 . 122.5(3) yes
C1 . N1 . C6 . 117.4(3) yes
Zn1 . N2 . C3 . 120.4(3) yes
Zn1 . N2 . C13 . 118.7(3) yes
C3 . N2 . C13 . 120.9(3) yes
N1 . C1 . C2 . 124.0(4) yes
N1 . C1 . C4 . 118.9(4) yes
C2 . C1 . C4 . 117.1(4) yes
C1 . C2 . C3 . 130.4(4) yes
C1 . C2 . H21 . 111.5 no
C3 . C2 . H21 . 118.1 no
C2 . C3 . N2 . 124.0(4) yes
C2 . C3 . C5 . 116.6(4) yes
N2 . C3 . C5 . 119.4(4) yes
C1 . C4 . H42 6_555 109.4 no
C1 . C4 . H41 . 109.6 no
H42 6_555 C4 . H41 . 109.5 no
C1 . C4 . H42 . 109.4 no
H42 6_555 C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
C3 . C5 . H52 6_555 109.7 no
C3 . C5 . H51 . 109.0 no
H52 6_555 C5 . H51 . 109.5 no
C3 . C5 . H52 . 109.7 no
H52 6_555 C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
N1 . C6 . C7 6_555 119.38(19) yes
N1 . C6 . C7 . 119.38(19) yes
C7 6_555 C6 . C7 . 121.2(4) yes
C6 . C7 . C8 . 118.3(3) yes
C6 . C7 . C10 . 121.8(3) yes
C8 . C7 . C10 . 119.9(3) yes
C7 . C8 . C9 . 121.3(3) yes
C7 . C8 . H81 . 119.0 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C8 6_555 119.6(4) yes
C8 . C9 . H91 . 120.2 no
C8 6_555 C9 . H91 . 120.2 no
C7 . C10 . C11 . 111.0(10) yes
C7 . C10 . C12 . 117.5(8) yes
C11 . C10 . C12 . 107.5(10) yes
C7 . C10 . H101 . 110.0 no
C11 . C10 . H101 . 93.6 no
C12 . C10 . H101 . 114.8 no
C7 . C10 . C111 . 108.8(9) yes
C7 . C10 . C121 . 107.9(7) yes
C111 . C10 . C121 . 114.2(9) yes
C7 . C10 . H101 . 110.0 no
C111 . C10 . H101 . 106.1 no
C121 . C10 . H101 . 109.9 no
C10 . C11 . H111 . 108.3 no
C10 . C11 . H112 . 107.4 no
H111 . C11 . H112 . 109.0 no
C10 . C11 . H113 . 113.1 no
H111 . C11 . H113 . 109.4 no
H112 . C11 . H113 . 109.6 no
C10 . C12 . H121 . 111.2 no
C10 . C12 . H122 . 109.2 no
H121 . C12 . H122 . 108.6 no
C10 . C12 . H123 . 108.5 no
H121 . C12 . H123 . 110.0 no
H122 . C12 . H123 . 109.3 no
N2 . C13 . C14 6_555 118.95(19) yes
N2 . C13 . C14 . 118.95(19) yes
C14 6_555 C13 . C14 . 122.0(4) yes
C13 . C14 . C15 . 117.8(3) yes
C13 . C14 . C17 . 121.6(3) yes
C15 . C14 . C17 . 120.6(3) yes
C14 . C15 . C16 . 120.9(3) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 119.9 no
C15 . C16 . C15 6_555 120.7(4) yes
C15 . C16 . H161 . 119.7 no
C15 6_555 C16 . H161 . 119.7 no
C14 . C17 . C18 . 113.1(7) yes
C14 . C17 . C19 . 110.2(6) yes
C18 . C17 . C19 . 112.1(7) yes
C14 . C17 . H171 . 112.1 no
C18 . C17 . H171 . 110.9 no
C19 . C17 . H171 . 97.4 no
C14 . C17 . C181 . 110.1(6) yes
C14 . C17 . C191 . 112.7(5) yes
C181 . C17 . C191 . 109.6(6) yes
C14 . C17 . H171 . 112.1 no
C181 . C17 . H171 . 96.5 no
C191 . C17 . H171 . 114.6 no
C17 . C18 . H181 . 110.7 no
C17 . C18 . H182 . 108.4 no
H181 . C18 . H182 . 110.2 no
C17 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 108.3 no
H182 . C18 . H183 . 109.7 no
C17 . C19 . H191 . 109.1 no
C17 . C19 . H192 . 108.8 no
H191 . C19 . H192 . 109.8 no
C17 . C19 . H193 . 109.7 no
H191 . C19 . H193 . 109.6 no
H192 . C19 . H193 . 109.8 no
C20 6_555 C20 . C21 . 119.9(3) yes
C20 6_555 C20 . H201 . 119.8 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 120.4(6) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C22 6_555 119.7(3) yes
C21 . C22 . H221 . 120.3 no
C22 6_555 C22 . H221 . 119.9 no
C31 6_555 C30 . C31 . 119.5(8) yes
C31 6_555 C30 . H301 . 120.3 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 120.4(6) yes
C30 . C31 . H311 . 119.8 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 119.7(6) yes
C31 . C32 . H321 . 120.1 no
C33 . C32 . H321 . 120.2 no
C32 6_555 C33 . C32 . 120.1(8) yes
C32 6_555 C33 . H331 . 119.9 no
C32 . C33 . H331 . 119.9 no
C10 . C111 . H1111 . 112.7 no
C10 . C111 . H1112 . 106.6 no
H1111 . C111 . H1112 . 109.7 no
C10 . C111 . H1113 . 109.9 no
H1111 . C111 . H1113 . 109.3 no
H1112 . C111 . H1113 . 108.6 no
C10 . C121 . H1211 . 108.8 no
C10 . C121 . H1212 . 110.0 no
H1211 . C121 . H1212 . 109.4 no
C10 . C121 . H1213 . 110.3 no
H1211 . C121 . H1213 . 109.1 no
H1212 . C121 . H1213 . 109.1 no
C17 . C181 . H1811 . 108.9 no
C17 . C181 . H1812 . 110.3 no
H1811 . C181 . H1812 . 109.3 no
C17 . C181 . H1813 . 108.7 no
H1811 . C181 . H1813 . 110.0 no
H1812 . C181 . H1813 . 109.7 no
C17 . C191 . H1911 . 109.5 no
C17 . C191 . H1912 . 110.1 no
H1911 . C191 . H1912 . 109.9 no
C17 . C191 . H1913 . 108.8 no
H1911 . C191 . H1913 . 109.1 no
H1912 . C191 . H1913 . 109.3 no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MPB166
_database_code_depnum_ccdc_archive 'CCDC 1044306'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;


_chemical_name_systematic        
;
[Zn(DIPPNacNac)(Fp)]

;
_chemical_melting_point          ?

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_cell_length_a                   20.9493(2)
_cell_length_b                   14.21072(10)
_cell_length_c                   22.37442(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6660.97(9)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 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 0.0311 0.0180 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 0.0492 0.0322 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'
Fe -1.1336 3.1974 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 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'


_cell_formula_units_Z            8


_chemical_formula_sum            'C36 H46 Fe1 N2 O2 Zn1'
_chemical_formula_moiety         'C36 H46 Fe1 N2 O2 Zn1'
_chemical_compound_source        ?
_chemical_formula_weight         660.00


_cell_measurement_reflns_used    29491
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    4.625

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.50
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            54468
_reflns_number_total             6815
_diffrn_reflns_av_R_equivalents  0.025


_diffrn_reflns_theta_min         3.951
_diffrn_reflns_theta_max         76.293
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        73.505
_diffrn_measured_fraction_theta_full 0.980


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      0.38

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.28


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     0
_refine_ls_number_parameters     379
_oxford_refine_ls_R_factor_ref   0.0225
_refine_ls_wR_factor_ref         0.0276
_refine_ls_goodness_of_fit_ref   1.0078
_refine_ls_shift/su_max          0.0022252
_refine_ls_shift/su_mean         0.0000629


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6815
_refine_ls_R_factor_all          0.0245
_refine_ls_wR_factor_all         0.0289

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6511
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_gt          0.0279

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_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: 
 7.10 0.274 6.03 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.351126(6) 0.128454(8) 0.351927(5) 0.0155 1.0000 Uani . . . . . .
Fe1 Fe 0.321445(7) 0.274483(10) 0.308820(6) 0.0170 1.0000 Uani . . . . . .
N1 N 0.39846(4) 0.01900(5) 0.31968(3) 0.0166 1.0000 Uani . . . . . .
N2 N 0.33480(4) 0.07414(5) 0.43250(3) 0.0161 1.0000 Uani . . . . . .
C1 C 0.36779(5) 0.25256(7) 0.24516(5) 0.0252 1.0000 Uani . . . . . .
C2 C 0.25771(6) 0.20443(7) 0.28601(5) 0.0263 1.0000 Uani . . . . . .
C3 C 0.37875(6) 0.38710(8) 0.33503(6) 0.0324 1.0000 Uani . . . . . .
C4 C 0.36187(6) 0.33286(8) 0.38593(5) 0.0313 1.0000 Uani . . . . . .
C5 C 0.29464(6) 0.33416(7) 0.39084(5) 0.0277 1.0000 Uani . . . . . .
C6 C 0.26990(6) 0.38979(7) 0.34300(5) 0.0273 1.0000 Uani . . . . . .
C7 C 0.32162(6) 0.42251(7) 0.30873(5) 0.0285 1.0000 Uani . . . . . .
C8 C 0.40579(5) -0.06099(6) 0.34962(4) 0.0175 1.0000 Uani . . . . . .
C9 C 0.37901(5) -0.07786(6) 0.40606(4) 0.0182 1.0000 Uani . . . . . .
C10 C 0.34706(4) -0.01601(7) 0.44467(4) 0.0171 1.0000 Uani . . . . . .
C11 C 0.44550(6) -0.13974(7) 0.32322(5) 0.0262 1.0000 Uani . . . . . .
C12 C 0.32525(5) -0.05795(7) 0.50342(4) 0.0245 1.0000 Uani . . . . . .
C13 C 0.43161(5) 0.03188(6) 0.26407(4) 0.0182 1.0000 Uani . . . . . .
C14 C 0.39967(5) 0.01523(7) 0.20987(4) 0.0208 1.0000 Uani . . . . . .
C15 C 0.43307(5) 0.03095(8) 0.15671(5) 0.0262 1.0000 Uani . . . . . .
C16 C 0.49507(5) 0.06410(8) 0.15710(5) 0.0272 1.0000 Uani . . . . . .
C17 C 0.52548(5) 0.08237(7) 0.21099(5) 0.0253 1.0000 Uani . . . . . .
C18 C 0.49467(5) 0.06615(7) 0.26531(4) 0.0207 1.0000 Uani . . . . . .
C19 C 0.33090(5) -0.01875(8) 0.20803(5) 0.0247 1.0000 Uani . . . . . .
C20 C 0.29071(6) 0.03584(10) 0.16285(5) 0.0363 1.0000 Uani . . . . . .
C21 C 0.32667(7) -0.12394(10) 0.19554(7) 0.0417 1.0000 Uani . . . . . .
C22 C 0.52840(5) 0.08812(8) 0.32394(5) 0.0259 1.0000 Uani . . . . . .
C23 C 0.52542(7) 0.19391(10) 0.33672(7) 0.0441 1.0000 Uani . . . . . .
C24 C 0.59718(6) 0.05280(11) 0.32519(6) 0.0395 1.0000 Uani . . . . . .
C25 C 0.30884(5) 0.13226(6) 0.47920(4) 0.0176 1.0000 Uani . . . . . .
C26 C 0.35150(5) 0.18641(7) 0.51406(4) 0.0220 1.0000 Uani . . . . . .
C27 C 0.32616(6) 0.24349(8) 0.55900(5) 0.0274 1.0000 Uani . . . . . .
C28 C 0.26107(6) 0.24780(8) 0.56915(5) 0.0294 1.0000 Uani . . . . . .
C29 C 0.21983(5) 0.19566(7) 0.53399(5) 0.0247 1.0000 Uani . . . . . .
C30 C 0.24270(5) 0.13712(6) 0.48871(4) 0.0189 1.0000 Uani . . . . . .
C31 C 0.42315(5) 0.18004(8) 0.50486(5) 0.0280 1.0000 Uani . . . . . .
C32 C 0.45899(7) 0.26985(9) 0.52305(6) 0.0391 1.0000 Uani . . . . . .
C33 C 0.45138(6) 0.09677(10) 0.53931(7) 0.0428 1.0000 Uani . . . . . .
C34 C 0.19511(5) 0.08300(7) 0.45060(4) 0.0212 1.0000 Uani . . . . . .
C35 C 0.15522(6) 0.15038(9) 0.41249(5) 0.0322 1.0000 Uani . . . . . .
C36 C 0.15012(6) 0.02173(8) 0.48826(5) 0.0314 1.0000 Uani . . . . . .
O1 O 0.39846(5) 0.24673(7) 0.20260(4) 0.0395 1.0000 Uani . . . . . .
O2 O 0.21459(5) 0.16027(7) 0.27006(4) 0.0419 1.0000 Uani . . . . . .
H31 H 0.4219 0.3994 0.3203 0.0408 1.0000 Uiso R . . . . .
H41 H 0.3923 0.3019 0.4138 0.0379 1.0000 Uiso R . . . . .
H51 H 0.2703 0.3042 0.4215 0.0331 1.0000 Uiso R . . . . .
H61 H 0.2257 0.4009 0.3355 0.0335 1.0000 Uiso R . . . . .
H71 H 0.3194 0.4631 0.2748 0.0343 1.0000 Uiso R . . . . .
H91 H 0.3849 -0.1391 0.4211 0.0217 1.0000 Uiso R . . . . .
H111 H 0.4375 -0.1469 0.2826 0.0416 1.0000 Uiso R . . . . .
H112 H 0.4898 -0.1212 0.3266 0.0421 1.0000 Uiso R . . . . .
H113 H 0.4388 -0.1970 0.3435 0.0413 1.0000 Uiso R . . . . .
H121 H 0.3499 -0.1101 0.5143 0.0377 1.0000 Uiso R . . . . .
H122 H 0.3262 -0.0139 0.5350 0.0374 1.0000 Uiso R . . . . .
H123 H 0.2809 -0.0782 0.5001 0.0384 1.0000 Uiso R . . . . .
H151 H 0.4123 0.0175 0.1201 0.0324 1.0000 Uiso R . . . . .
H161 H 0.5159 0.0741 0.1210 0.0323 1.0000 Uiso R . . . . .
H171 H 0.5673 0.1058 0.2111 0.0298 1.0000 Uiso R . . . . .
H191 H 0.3115 -0.0055 0.2485 0.0287 1.0000 Uiso R . . . . .
H201 H 0.2474 0.0189 0.1678 0.0535 1.0000 Uiso R . . . . .
H202 H 0.2927 0.1031 0.1689 0.0548 1.0000 Uiso R . . . . .
H203 H 0.3027 0.0207 0.1222 0.0547 1.0000 Uiso R . . . . .
H211 H 0.3461 -0.1378 0.1577 0.0623 1.0000 Uiso R . . . . .
H212 H 0.3476 -0.1598 0.2261 0.0631 1.0000 Uiso R . . . . .
H213 H 0.2823 -0.1428 0.1937 0.0622 1.0000 Uiso R . . . . .
H221 H 0.5053 0.0550 0.3554 0.0298 1.0000 Uiso R . . . . .
H231 H 0.5460 0.2084 0.3754 0.0665 1.0000 Uiso R . . . . .
H232 H 0.5499 0.2263 0.3058 0.0642 1.0000 Uiso R . . . . .
H233 H 0.4820 0.2176 0.3363 0.0653 1.0000 Uiso R . . . . .
H241 H 0.5985 -0.0149 0.3180 0.0594 1.0000 Uiso R . . . . .
H242 H 0.6232 0.0865 0.2975 0.0589 1.0000 Uiso R . . . . .
H243 H 0.6153 0.0637 0.3645 0.0590 1.0000 Uiso R . . . . .
H271 H 0.3542 0.2790 0.5823 0.0342 1.0000 Uiso R . . . . .
H281 H 0.2443 0.2854 0.5999 0.0351 1.0000 Uiso R . . . . .
H291 H 0.1746 0.2007 0.5414 0.0279 1.0000 Uiso R . . . . .
H311 H 0.4318 0.1700 0.4623 0.0333 1.0000 Uiso R . . . . .
H321 H 0.5021 0.2640 0.5097 0.0580 1.0000 Uiso R . . . . .
H322 H 0.4594 0.2769 0.5665 0.0579 1.0000 Uiso R . . . . .
H323 H 0.4403 0.3250 0.5053 0.0580 1.0000 Uiso R . . . . .
H331 H 0.4360 0.0363 0.5239 0.0624 1.0000 Uiso R . . . . .
H332 H 0.4409 0.1019 0.5819 0.0636 1.0000 Uiso R . . . . .
H333 H 0.4971 0.0956 0.5358 0.0640 1.0000 Uiso R . . . . .
H341 H 0.2188 0.0420 0.4240 0.0255 1.0000 Uiso R . . . . .
H351 H 0.1828 0.1935 0.3909 0.0485 1.0000 Uiso R . . . . .
H352 H 0.1265 0.1886 0.4373 0.0477 1.0000 Uiso R . . . . .
H353 H 0.1298 0.1152 0.3840 0.0461 1.0000 Uiso R . . . . .
H361 H 0.1200 -0.0098 0.4625 0.0467 1.0000 Uiso R . . . . .
H362 H 0.1736 -0.0235 0.5109 0.0465 1.0000 Uiso R . . . . .
H363 H 0.1266 0.0599 0.5167 0.0466 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.9143(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . Fe1 . 2.37135(18) yes
Zn1 . N1 . 1.9807(8) yes
Zn1 . N2 . 1.9907(8) yes
Fe1 . C1 . 1.7517(11) yes
Fe1 . C2 . 1.7419(11) yes
Fe1 . C3 . 2.0848(11) yes
Fe1 . C4 . 2.0933(11) yes
Fe1 . C5 . 2.0981(10) yes
Fe1 . C6 . 2.1062(10) yes
Fe1 . C7 . 2.1036(10) yes
N1 . C8 . 1.3284(12) yes
N1 . C13 . 1.4365(12) yes
N2 . C10 . 1.3347(12) yes
N2 . C25 . 1.4386(12) yes
C1 . O1 . 1.1518(14) yes
C2 . O2 . 1.1565(15) yes
C3 . C4 . 1.4198(18) yes
C3 . C7 . 1.4256(18) yes
C3 . H31 . 0.979 no
C4 . C5 . 1.4130(18) yes
C4 . H41 . 0.994 no
C5 . C6 . 1.4280(16) yes
C5 . H51 . 0.955 no
C6 . C7 . 1.4065(16) yes
C6 . H61 . 0.954 no
C7 . H71 . 0.954 no
C8 . C9 . 1.4026(13) yes
C8 . C11 . 1.5143(13) yes
C9 . C10 . 1.4023(13) yes
C9 . H91 . 0.941 no
C10 . C12 . 1.5139(13) yes
C11 . H111 . 0.930 no
C11 . H112 . 0.968 no
C11 . H113 . 0.942 no
C12 . H121 . 0.935 no
C12 . H122 . 0.944 no
C12 . H123 . 0.975 no
C13 . C14 . 1.4051(13) yes
C13 . C18 . 1.4084(14) yes
C14 . C15 . 1.3979(14) yes
C14 . C19 . 1.5199(14) yes
C15 . C16 . 1.3818(17) yes
C15 . H151 . 0.946 no
C16 . C17 . 1.3882(15) yes
C16 . H161 . 0.929 no
C17 . C18 . 1.3952(14) yes
C17 . H171 . 0.936 no
C18 . C22 . 1.5223(14) yes
C19 . C20 . 1.5274(15) yes
C19 . C21 . 1.5234(17) yes
C19 . H191 . 1.010 no
C20 . H201 . 0.946 no
C20 . H202 . 0.967 no
C20 . H203 . 0.968 no
C21 . H211 . 0.959 no
C21 . H212 . 0.958 no
C21 . H213 . 0.968 no
C22 . C23 . 1.5316(17) yes
C22 . C24 . 1.5260(16) yes
C22 . H221 . 0.976 no
C23 . H231 . 0.989 no
C23 . H232 . 0.977 no
C23 . H233 . 0.970 no
C24 . H241 . 0.977 no
C24 . H242 . 0.954 no
C24 . H243 . 0.971 no
C25 . C26 . 1.4140(13) yes
C25 . C30 . 1.4036(15) yes
C26 . C27 . 1.3966(15) yes
C26 . C31 . 1.5179(15) yes
C27 . C28 . 1.3837(17) yes
C27 . H271 . 0.933 no
C28 . C29 . 1.3835(16) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.3957(13) yes
C29 . H291 . 0.964 no
C30 . C34 . 1.5207(13) yes
C31 . C32 . 1.5356(15) yes
C31 . C33 . 1.5310(16) yes
C31 . H311 . 0.979 no
C32 . H321 . 0.955 no
C32 . H322 . 0.978 no
C32 . H323 . 0.962 no
C33 . H331 . 0.980 no
C33 . H332 . 0.980 no
C33 . H333 . 0.961 no
C34 . C35 . 1.5304(15) yes
C34 . C36 . 1.5350(14) yes
C34 . H341 . 0.970 no
C35 . H351 . 0.971 no
C35 . H352 . 0.982 no
C35 . H353 . 0.969 no
C36 . H361 . 0.965 no
C36 . H362 . 0.954 no
C36 . H363 . 0.971 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Fe1 . Zn1 . N1 . 132.09(2) yes
Fe1 . Zn1 . N2 . 131.50(2) yes
N1 . Zn1 . N2 . 96.40(3) yes
Zn1 . Fe1 . C1 . 91.71(3) yes
Zn1 . Fe1 . C2 . 79.63(4) yes
C1 . Fe1 . C2 . 94.87(5) yes
Zn1 . Fe1 . C3 . 113.98(4) yes
C1 . Fe1 . C3 . 92.64(5) yes
C2 . Fe1 . C3 . 164.27(5) yes
Zn1 . Fe1 . C4 . 84.58(3) yes
C1 . Fe1 . C4 . 121.09(5) yes
C2 . Fe1 . C4 . 141.09(5) yes
C3 . Fe1 . C4 . 39.73(5) yes
Zn1 . Fe1 . C5 . 93.91(3) yes
C1 . Fe1 . C5 . 158.66(5) yes
C2 . Fe1 . C5 . 106.38(5) yes
C3 . Fe1 . C5 . 66.29(5) yes
C4 . Fe1 . C5 . 39.40(5) yes
Zn1 . Fe1 . C6 . 131.88(3) yes
C1 . Fe1 . C6 . 135.87(5) yes
C2 . Fe1 . C6 . 99.10(5) yes
C3 . Fe1 . C6 . 66.16(5) yes
C4 . Fe1 . C6 . 66.41(5) yes
Zn1 . Fe1 . C7 . 151.05(3) yes
C1 . Fe1 . C7 . 100.14(4) yes
C2 . Fe1 . C7 . 124.93(5) yes
C3 . Fe1 . C7 . 39.80(5) yes
C4 . Fe1 . C7 . 66.66(4) yes
C5 . Fe1 . C6 . 39.71(4) yes
C5 . Fe1 . C7 . 66.24(4) yes
C6 . Fe1 . C7 . 39.04(4) yes
Zn1 . N1 . C8 . 123.10(6) yes
Zn1 . N1 . C13 . 117.23(6) yes
C8 . N1 . C13 . 119.34(8) yes
Zn1 . N2 . C10 . 121.60(6) yes
Zn1 . N2 . C25 . 120.00(6) yes
C10 . N2 . C25 . 118.40(8) yes
Fe1 . C1 . O1 . 173.87(9) yes
Fe1 . C2 . O2 . 177.94(10) yes
Fe1 . C3 . C4 . 70.46(6) yes
Fe1 . C3 . C7 . 70.81(6) yes
C4 . C3 . C7 . 108.28(10) yes
Fe1 . C3 . H31 . 125.1 no
C4 . C3 . H31 . 126.7 no
C7 . C3 . H31 . 125.0 no
Fe1 . C4 . C3 . 69.81(6) yes
Fe1 . C4 . C5 . 70.48(6) yes
C3 . C4 . C5 . 107.67(10) yes
Fe1 . C4 . H41 . 126.9 no
C3 . C4 . H41 . 125.7 no
C5 . C4 . H41 . 126.6 no
Fe1 . C5 . C4 . 70.11(6) yes
Fe1 . C5 . C6 . 70.45(6) yes
C4 . C5 . C6 . 108.10(10) yes
Fe1 . C5 . H51 . 126.2 no
C4 . C5 . H51 . 125.7 no
C6 . C5 . H51 . 126.2 no
Fe1 . C6 . C5 . 69.84(6) yes
Fe1 . C6 . C7 . 70.38(6) yes
C5 . C6 . C7 . 108.19(10) yes
Fe1 . C6 . H61 . 124.2 no
C5 . C6 . H61 . 125.2 no
C7 . C6 . H61 . 126.6 no
Fe1 . C7 . C3 . 69.39(6) yes
Fe1 . C7 . C6 . 70.58(6) yes
C3 . C7 . C6 . 107.76(10) yes
Fe1 . C7 . H71 . 127.2 no
C3 . C7 . H71 . 125.6 no
C6 . C7 . H71 . 126.6 no
N1 . C8 . C9 . 123.65(8) yes
N1 . C8 . C11 . 119.94(8) yes
C9 . C8 . C11 . 116.41(8) yes
C8 . C9 . C10 . 129.68(8) yes
C8 . C9 . H91 . 115.3 no
C10 . C9 . H91 . 114.9 no
C9 . C10 . N2 . 124.59(8) yes
C9 . C10 . C12 . 115.61(8) yes
N2 . C10 . C12 . 119.80(9) yes
C8 . C11 . H111 . 111.3 no
C8 . C11 . H112 . 107.2 no
H111 . C11 . H112 . 106.2 no
C8 . C11 . H113 . 111.6 no
H111 . C11 . H113 . 110.4 no
H112 . C11 . H113 . 109.9 no
C10 . C12 . H121 . 111.8 no
C10 . C12 . H122 . 112.5 no
H121 . C12 . H122 . 108.5 no
C10 . C12 . H123 . 109.7 no
H121 . C12 . H123 . 108.1 no
H122 . C12 . H123 . 105.9 no
N1 . C13 . C14 . 119.72(9) yes
N1 . C13 . C18 . 118.72(8) yes
C14 . C13 . C18 . 121.46(9) yes
C13 . C14 . C15 . 117.97(9) yes
C13 . C14 . C19 . 121.88(9) yes
C15 . C14 . C19 . 120.15(9) yes
C14 . C15 . C16 . 121.32(10) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 120.03(9) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 120.8 no
C16 . C17 . C18 . 120.90(10) yes
C16 . C17 . H171 . 119.8 no
C18 . C17 . H171 . 119.3 no
C13 . C18 . C17 . 118.29(9) yes
C13 . C18 . C22 . 121.55(8) yes
C17 . C18 . C22 . 120.14(9) yes
C14 . C19 . C20 . 112.28(9) yes
C14 . C19 . C21 . 111.83(10) yes
C20 . C19 . C21 . 110.18(10) yes
C14 . C19 . H191 . 107.4 no
C20 . C19 . H191 . 106.0 no
C21 . C19 . H191 . 108.9 no
C19 . C20 . H201 . 108.8 no
C19 . C20 . H202 . 112.7 no
H201 . C20 . H202 . 106.1 no
C19 . C20 . H203 . 111.4 no
H201 . C20 . H203 . 107.7 no
H202 . C20 . H203 . 109.9 no
C19 . C21 . H211 . 109.8 no
C19 . C21 . H212 . 111.3 no
H211 . C21 . H212 . 109.1 no
C19 . C21 . H213 . 109.6 no
H211 . C21 . H213 . 108.2 no
H212 . C21 . H213 . 108.8 no
C18 . C22 . C23 . 110.08(9) yes
C18 . C22 . C24 . 112.75(9) yes
C23 . C22 . C24 . 110.97(11) yes
C18 . C22 . H221 . 107.0 no
C23 . C22 . H221 . 108.6 no
C24 . C22 . H221 . 107.3 no
C22 . C23 . H231 . 110.5 no
C22 . C23 . H232 . 108.0 no
H231 . C23 . H232 . 107.0 no
C22 . C23 . H233 . 112.1 no
H231 . C23 . H233 . 110.2 no
H232 . C23 . H233 . 108.8 no
C22 . C24 . H241 . 110.4 no
C22 . C24 . H242 . 111.3 no
H241 . C24 . H242 . 111.8 no
C22 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 107.2 no
H242 . C24 . H243 . 106.6 no
N2 . C25 . C26 . 118.31(9) yes
N2 . C25 . C30 . 120.77(8) yes
C26 . C25 . C30 . 120.89(9) yes
C25 . C26 . C27 . 118.23(10) yes
C25 . C26 . C31 . 121.17(9) yes
C27 . C26 . C31 . 120.55(9) yes
C26 . C27 . C28 . 121.22(10) yes
C26 . C27 . H271 . 118.4 no
C28 . C27 . H271 . 120.4 no
C27 . C28 . C29 . 119.89(10) yes
C27 . C28 . H281 . 120.9 no
C29 . C28 . H281 . 119.2 no
C28 . C29 . C30 . 121.17(10) yes
C28 . C29 . H291 . 118.4 no
C30 . C29 . H291 . 120.4 no
C25 . C30 . C29 . 118.57(9) yes
C25 . C30 . C34 . 122.50(8) yes
C29 . C30 . C34 . 118.91(9) yes
C26 . C31 . C32 . 113.44(10) yes
C26 . C31 . C33 . 111.09(10) yes
C32 . C31 . C33 . 108.66(10) yes
C26 . C31 . H311 . 108.9 no
C32 . C31 . H311 . 106.7 no
C33 . C31 . H311 . 107.8 no
C31 . C32 . H321 . 107.9 no
C31 . C32 . H322 . 110.7 no
H321 . C32 . H322 . 108.1 no
C31 . C32 . H323 . 111.6 no
H321 . C32 . H323 . 109.1 no
H322 . C32 . H323 . 109.3 no
C31 . C33 . H331 . 112.0 no
C31 . C33 . H332 . 110.2 no
H331 . C33 . H332 . 109.4 no
C31 . C33 . H333 . 110.9 no
H331 . C33 . H333 . 106.4 no
H332 . C33 . H333 . 107.7 no
C30 . C34 . C35 . 110.74(8) yes
C30 . C34 . C36 . 112.43(8) yes
C35 . C34 . C36 . 109.00(9) yes
C30 . C34 . H341 . 108.2 no
C35 . C34 . H341 . 108.3 no
C36 . C34 . H341 . 108.1 no
C34 . C35 . H351 . 110.3 no
C34 . C35 . H352 . 111.4 no
H351 . C35 . H352 . 107.2 no
C34 . C35 . H353 . 110.1 no
H351 . C35 . H353 . 109.0 no
H352 . C35 . H353 . 108.7 no
C34 . C36 . H361 . 109.7 no
C34 . C36 . H362 . 110.9 no
H361 . C36 . H362 . 110.0 no
C34 . C36 . H363 . 110.8 no
H361 . C36 . H363 . 108.5 no
H362 . C36 . H363 . 106.9 no

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MPB180
_database_code_depnum_ccdc_archive 'CCDC 1044307'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_chemical_name_systematic        
;
Hg{(DippNacNac)Zn}2
;
_chemical_melting_point          ?

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_cell_length_a                   12.78400(10)
_cell_length_b                   17.3101(2)
_cell_length_c                   13.00550(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.1170(10)
_cell_angle_gamma                90
_cell_volume                     2824.01(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Zn -1.5491 0.6778 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'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
C 0.0181 0.0091 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'


_cell_formula_units_Z            2

_chemical_formula_sum            'C58 H82 Hg1 N4 Zn2'
_chemical_formula_moiety         'C58 H82 Hg1 N4 Zn2'
_chemical_compound_source        ?
_chemical_formula_weight         1166.67


_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    6.044

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.30
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            14588
_reflns_number_total             5829
_diffrn_reflns_av_R_equivalents  0.029

_diffrn_reflns_theta_min         4.353
_diffrn_reflns_theta_max         76.131
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        73.847
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      0.10

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.18
_refine_diff_density_max         1.24


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_number_parameters     295
_oxford_refine_ls_R_factor_ref   0.0293
_refine_ls_wR_factor_ref         0.0279
_refine_ls_goodness_of_fit_ref   1.0264
_refine_ls_shift/su_max          0.0009309
_refine_ls_shift/su_mean         0.0000243


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5806
_refine_ls_R_factor_all          0.0326
_refine_ls_wR_factor_all         0.0287

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5380
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_gt          0.0282

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_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: 
 9.88 -9.08 2.43 0.440 -2.85 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.33143(3) 0.57346(2) 0.44562(3) 0.0224 1.0000 Uani . . . . . .
Hg1 Hg 0.5000 0.5000 0.5000 0.0286 1.0000 Uani S . . . . .
N1 N 0.21645(15) 0.64142(11) 0.47209(15) 0.0182 1.0000 Uani . . . . . .
N2 N 0.26291(16) 0.55154(11) 0.29673(16) 0.0195 1.0000 Uani . . . . . .
C1 C 0.13038(18) 0.65878(13) 0.40041(19) 0.0187 1.0000 Uani . . . . . .
C2 C 0.11253(18) 0.63394(14) 0.29605(18) 0.0200 1.0000 Uani . . . . . .
C3 C 0.17310(19) 0.58245(14) 0.24712(18) 0.0205 1.0000 Uani . . . . . .
C4 C 0.0441(2) 0.70726(15) 0.4330(2) 0.0256 1.0000 Uani . . . . . .
C5 C 0.1295(2) 0.56187(18) 0.1337(2) 0.0341 1.0000 Uani . . . . . .
C6 C 0.22531(18) 0.66884(14) 0.57751(18) 0.0189 1.0000 Uani . . . . . .
C7 C 0.1949(2) 0.62022(15) 0.6526(2) 0.0255 1.0000 Uani . . . . . .
C8 C 0.2088(2) 0.64674(18) 0.7563(2) 0.0327 1.0000 Uani . . . . . .
C9 C 0.2515(2) 0.71907(19) 0.7838(2) 0.0355 1.0000 Uani . . . . . .
C10 C 0.2818(2) 0.76580(17) 0.7086(2) 0.0325 1.0000 Uani . . . . . .
C11 C 0.2698(2) 0.74220(14) 0.6047(2) 0.0228 1.0000 Uani . . . . . .
C12 C 0.1499(3) 0.54028(17) 0.6240(3) 0.0391 1.0000 Uani . . . . . .
C13 C 0.2274(4) 0.4784(2) 0.6747(4) 0.0634 1.0000 Uani . . . . . .
C14 C 0.0400(4) 0.5301(3) 0.6508(4) 0.0704 1.0000 Uani . . . . . .
C15 C 0.3091(2) 0.79199(16) 0.5240(2) 0.0298 1.0000 Uani . . . . . .
C16 C 0.4258(2) 0.7725(2) 0.5228(3) 0.0397 1.0000 Uani . . . . . .
C17 C 0.2947(3) 0.87867(18) 0.5410(3) 0.0482 1.0000 Uani . . . . . .
C18 C 0.32562(19) 0.49971(14) 0.24807(18) 0.0201 1.0000 Uani . . . . . .
C19 C 0.4008(2) 0.52935(15) 0.1932(2) 0.0241 1.0000 Uani . . . . . .
C20 C 0.4733(2) 0.47899(17) 0.1614(2) 0.0329 1.0000 Uani . . . . . .
C21 C 0.4725(2) 0.40088(16) 0.1840(3) 0.0344 1.0000 Uani . . . . . .
C22 C 0.3968(2) 0.37171(15) 0.2370(2) 0.0311 1.0000 Uani . . . . . .
C23 C 0.3229(2) 0.41975(15) 0.2707(2) 0.0243 1.0000 Uani . . . . . .
C24 C 0.4099(2) 0.61555(15) 0.1731(2) 0.0296 1.0000 Uani . . . . . .
C25 C 0.5110(3) 0.64842(19) 0.2393(4) 0.0544 1.0000 Uani . . . . . .
C26 C 0.4038(4) 0.6331(2) 0.0576(3) 0.0549 1.0000 Uani . . . . . .
C27 C 0.2426(2) 0.38627(16) 0.3303(2) 0.0299 1.0000 Uani . . . . . .
C28 C 0.2942(3) 0.3379(3) 0.4245(3) 0.0583 1.0000 Uani . . . . . .
C29 C 0.1588(3) 0.3384(2) 0.2580(3) 0.0537 1.0000 Uani . . . . . .
H21 H 0.0514 0.6531 0.2546 0.0242 1.0000 Uiso R . . . . .
H41 H -0.0153 0.7147 0.3764 0.0384 1.0000 Uiso R . . . . .
H42 H 0.0179 0.6817 0.4865 0.0376 1.0000 Uiso R . . . . .
H43 H 0.0712 0.7562 0.4593 0.0389 1.0000 Uiso R . . . . .
H51 H 0.1368 0.5106 0.1202 0.0538 1.0000 Uiso R . . . . .
H52 H 0.1644 0.5924 0.0889 0.0527 1.0000 Uiso R . . . . .
H53 H 0.0551 0.5739 0.1181 0.0515 1.0000 Uiso R . . . . .
H81 H 0.1887 0.6148 0.8063 0.0392 1.0000 Uiso R . . . . .
H91 H 0.2579 0.7371 0.8507 0.0439 1.0000 Uiso R . . . . .
H101 H 0.3084 0.8137 0.7291 0.0392 1.0000 Uiso R . . . . .
H121 H 0.1435 0.5363 0.5494 0.0453 1.0000 Uiso R . . . . .
H131 H 0.2355 0.4837 0.7488 0.0924 1.0000 Uiso R . . . . .
H132 H 0.1995 0.4292 0.6502 0.0926 1.0000 Uiso R . . . . .
H133 H 0.2954 0.4862 0.6555 0.0929 1.0000 Uiso R . . . . .
H141 H 0.0127 0.4801 0.6272 0.1017 1.0000 Uiso R . . . . .
H142 H -0.0076 0.5687 0.6163 0.1028 1.0000 Uiso R . . . . .
H143 H 0.0432 0.5338 0.7249 0.1017 1.0000 Uiso R . . . . .
H151 H 0.2688 0.7786 0.4542 0.0365 1.0000 Uiso R . . . . .
H161 H 0.4354 0.7188 0.5065 0.0590 1.0000 Uiso R . . . . .
H162 H 0.4536 0.8042 0.4737 0.0603 1.0000 Uiso R . . . . .
H163 H 0.4675 0.7834 0.5913 0.0599 1.0000 Uiso R . . . . .
H171 H 0.3159 0.9072 0.4819 0.0714 1.0000 Uiso R . . . . .
H172 H 0.2208 0.8913 0.5458 0.0711 1.0000 Uiso R . . . . .
H173 H 0.3416 0.8928 0.6057 0.0710 1.0000 Uiso R . . . . .
H201 H 0.5218 0.4995 0.1238 0.0410 1.0000 Uiso R . . . . .
H211 H 0.5238 0.3688 0.1660 0.0416 1.0000 Uiso R . . . . .
H221 H 0.3964 0.3188 0.2531 0.0377 1.0000 Uiso R . . . . .
H241 H 0.3487 0.6412 0.1940 0.0354 1.0000 Uiso R . . . . .
H251 H 0.5704 0.6293 0.2142 0.0798 1.0000 Uiso R . . . . .
H252 H 0.5093 0.7033 0.2314 0.0803 1.0000 Uiso R . . . . .
H253 H 0.5168 0.6356 0.3130 0.0801 1.0000 Uiso R . . . . .
H261 H 0.4060 0.6882 0.0448 0.0825 1.0000 Uiso R . . . . .
H262 H 0.3382 0.6151 0.0152 0.0828 1.0000 Uiso R . . . . .
H263 H 0.4633 0.6109 0.0347 0.0837 1.0000 Uiso R . . . . .
H271 H 0.2031 0.4286 0.3551 0.0353 1.0000 Uiso R . . . . .
H281 H 0.2402 0.3245 0.4639 0.0863 1.0000 Uiso R . . . . .
H282 H 0.3464 0.3688 0.4683 0.0862 1.0000 Uiso R . . . . .
H283 H 0.3246 0.2920 0.4036 0.0861 1.0000 Uiso R . . . . .
H291 H 0.1914 0.2948 0.2294 0.0808 1.0000 Uiso R . . . . .
H292 H 0.1065 0.3194 0.2954 0.0814 1.0000 Uiso R . . . . .
H293 H 0.1230 0.3702 0.2026 0.0805 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.451(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . Hg1 . 2.4846(3) yes
Zn1 . N1 . 1.9643(19) yes
Zn1 . N2 . 2.002(2) yes
N1 . C1 . 1.332(3) yes
N1 . C6 . 1.435(3) yes
N2 . C3 . 1.317(3) yes
N2 . C18 . 1.430(3) yes
C1 . C2 . 1.400(3) yes
C1 . C4 . 1.510(3) yes
C2 . C3 . 1.410(3) yes
C2 . H21 . 0.921 no
C3 . C5 . 1.515(3) yes
C4 . H41 . 0.960 no
C4 . H42 . 0.939 no
C4 . H43 . 0.953 no
C5 . H51 . 0.912 no
C5 . H52 . 0.958 no
C5 . H53 . 0.956 no
C6 . C7 . 1.400(3) yes
C6 . C11 . 1.408(3) yes
C7 . C8 . 1.402(4) yes
C7 . C12 . 1.517(4) yes
C8 . C9 . 1.385(5) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.914 no
C10 . C11 . 1.392(4) yes
C10 . H101 . 0.916 no
C11 . C15 . 1.517(4) yes
C12 . C13 . 1.520(5) yes
C12 . C14 . 1.521(5) yes
C12 . H121 . 0.961 no
C13 . H131 . 0.954 no
C13 . H132 . 0.954 no
C13 . H133 . 0.959 no
C14 . H141 . 0.962 no
C14 . H142 . 0.955 no
C14 . H143 . 0.960 no
C15 . C16 . 1.532(4) yes
C15 . C17 . 1.533(4) yes
C15 . H151 . 0.981 no
C16 . H161 . 0.966 no
C16 . H162 . 0.962 no
C16 . H163 . 0.965 no
C17 . H171 . 0.993 no
C17 . H172 . 0.983 no
C17 . H173 . 0.966 no
C18 . C19 . 1.401(3) yes
C18 . C23 . 1.417(4) yes
C19 . C20 . 1.392(4) yes
C19 . C24 . 1.523(4) yes
C20 . C21 . 1.384(4) yes
C20 . H201 . 0.931 no
C21 . C22 . 1.387(4) yes
C21 . H211 . 0.923 no
C22 . C23 . 1.391(4) yes
C22 . H221 . 0.940 no
C23 . C27 . 1.517(4) yes
C24 . C25 . 1.518(5) yes
C24 . C26 . 1.520(4) yes
C24 . H241 . 0.983 no
C25 . H251 . 0.942 no
C25 . H252 . 0.956 no
C25 . H253 . 0.973 no
C26 . H261 . 0.969 no
C26 . H262 . 0.962 no
C26 . H263 . 0.950 no
C27 . C28 . 1.525(5) yes
C27 . C29 . 1.526(4) yes
C27 . H271 . 0.978 no
C28 . H281 . 0.965 no
C28 . H282 . 0.954 no
C28 . H283 . 0.946 no
C29 . H291 . 0.971 no
C29 . H292 . 0.958 no
C29 . H293 . 0.951 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Hg1 . Zn1 . N1 . 153.37(6) yes
Hg1 . Zn1 . N2 . 111.85(6) yes
N1 . Zn1 . N2 . 94.61(8) yes
Zn1 . Hg1 . Zn1 2_666 179.995 yes
Zn1 . N1 . C1 . 123.89(16) yes
Zn1 . N1 . C6 . 116.22(15) yes
C1 . N1 . C6 . 119.77(19) yes
Zn1 . N2 . C3 . 125.06(16) yes
Zn1 . N2 . C18 . 111.65(15) yes
C3 . N2 . C18 . 123.2(2) yes
N1 . C1 . C2 . 124.6(2) yes
N1 . C1 . C4 . 118.6(2) yes
C2 . C1 . C4 . 116.9(2) yes
C1 . C2 . C3 . 129.1(2) yes
C1 . C2 . H21 . 114.8 no
C3 . C2 . H21 . 116.1 no
C2 . C3 . N2 . 122.6(2) yes
C2 . C3 . C5 . 117.2(2) yes
N2 . C3 . C5 . 120.3(2) yes
C1 . C4 . H41 . 111.8 no
C1 . C4 . H42 . 109.3 no
H41 . C4 . H42 . 106.8 no
C1 . C4 . H43 . 111.1 no
H41 . C4 . H43 . 109.6 no
H42 . C4 . H43 . 108.1 no
C3 . C5 . H51 . 112.6 no
C3 . C5 . H52 . 109.6 no
H51 . C5 . H52 . 110.0 no
C3 . C5 . H53 . 108.7 no
H51 . C5 . H53 . 107.8 no
H52 . C5 . H53 . 108.1 no
N1 . C6 . C7 . 119.1(2) yes
N1 . C6 . C11 . 119.5(2) yes
C7 . C6 . C11 . 121.3(2) yes
C6 . C7 . C8 . 118.2(2) yes
C6 . C7 . C12 . 121.4(2) yes
C8 . C7 . C12 . 120.4(2) yes
C7 . C8 . C9 . 121.0(3) yes
C7 . C8 . H81 . 118.6 no
C9 . C8 . H81 . 120.5 no
C8 . C9 . C10 . 119.8(3) yes
C8 . C9 . H91 . 121.0 no
C10 . C9 . H91 . 119.2 no
C9 . C10 . C11 . 121.5(3) yes
C9 . C10 . H101 . 117.7 no
C11 . C10 . H101 . 120.8 no
C6 . C11 . C10 . 118.2(2) yes
C6 . C11 . C15 . 120.7(2) yes
C10 . C11 . C15 . 121.1(2) yes
C7 . C12 . C13 . 110.6(3) yes
C7 . C12 . C14 . 111.9(3) yes
C13 . C12 . C14 . 111.9(3) yes
C7 . C12 . H121 . 105.5 no
C13 . C12 . H121 . 107.9 no
C14 . C12 . H121 . 108.7 no
C12 . C13 . H131 . 107.7 no
C12 . C13 . H132 . 108.3 no
H131 . C13 . H132 . 112.6 no
C12 . C13 . H133 . 109.6 no
H131 . C13 . H133 . 108.8 no
H132 . C13 . H133 . 109.9 no
C12 . C14 . H141 . 109.0 no
C12 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 108.7 no
C12 . C14 . H143 . 111.1 no
H141 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 109.0 no
C11 . C15 . C16 . 109.5(2) yes
C11 . C15 . C17 . 113.0(2) yes
C16 . C15 . C17 . 111.2(3) yes
C11 . C15 . H151 . 108.7 no
C16 . C15 . H151 . 106.1 no
C17 . C15 . H151 . 107.9 no
C15 . C16 . H161 . 112.4 no
C15 . C16 . H162 . 111.5 no
H161 . C16 . H162 . 108.9 no
C15 . C16 . H163 . 108.2 no
H161 . C16 . H163 . 108.7 no
H162 . C16 . H163 . 107.0 no
C15 . C17 . H171 . 108.5 no
C15 . C17 . H172 . 111.8 no
H171 . C17 . H172 . 110.3 no
C15 . C17 . H173 . 107.6 no
H171 . C17 . H173 . 109.4 no
H172 . C17 . H173 . 109.3 no
N2 . C18 . C19 . 119.6(2) yes
N2 . C18 . C23 . 118.9(2) yes
C19 . C18 . C23 . 120.7(2) yes
C18 . C19 . C20 . 118.9(2) yes
C18 . C19 . C24 . 121.9(2) yes
C20 . C19 . C24 . 119.0(2) yes
C19 . C20 . C21 . 121.1(3) yes
C19 . C20 . H201 . 117.8 no
C21 . C20 . H201 . 121.2 no
C20 . C21 . C22 . 119.7(3) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 120.3 no
C21 . C22 . C23 . 121.3(2) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 118.7 no
C18 . C23 . C22 . 118.3(2) yes
C18 . C23 . C27 . 121.7(2) yes
C22 . C23 . C27 . 120.0(2) yes
C19 . C24 . C25 . 110.8(2) yes
C19 . C24 . C26 . 112.0(3) yes
C25 . C24 . C26 . 111.2(3) yes
C19 . C24 . H241 . 107.6 no
C25 . C24 . H241 . 108.1 no
C26 . C24 . H241 . 106.9 no
C24 . C25 . H251 . 109.0 no
C24 . C25 . H252 . 108.2 no
H251 . C25 . H252 . 108.4 no
C24 . C25 . H253 . 111.6 no
H251 . C25 . H253 . 110.4 no
H252 . C25 . H253 . 109.2 no
C24 . C26 . H261 . 111.6 no
C24 . C26 . H262 . 112.0 no
H261 . C26 . H262 . 105.7 no
C24 . C26 . H263 . 109.8 no
H261 . C26 . H263 . 107.0 no
H262 . C26 . H263 . 110.6 no
C23 . C27 . C28 . 112.9(3) yes
C23 . C27 . C29 . 110.9(2) yes
C28 . C27 . C29 . 109.9(3) yes
C23 . C27 . H271 . 109.0 no
C28 . C27 . H271 . 108.5 no
C29 . C27 . H271 . 105.3 no
C27 . C28 . H281 . 108.3 no
C27 . C28 . H282 . 108.4 no
H281 . C28 . H282 . 107.9 no
C27 . C28 . H283 . 111.6 no
H281 . C28 . H283 . 109.0 no
H282 . C28 . H283 . 111.4 no
C27 . C29 . H291 . 110.9 no
C27 . C29 . H292 . 110.4 no
H291 . C29 . H292 . 108.7 no
C27 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.8 no
H292 . C29 . H293 . 107.6 no
