# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1539861'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C12 H28 I N4 Zn), 3(C4 H8 O), 2(I)'
_chemical_formula_sum            'C36 H80 I4 N8 O3 Zn2'
_chemical_formula_weight         1311.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.936(2)
_cell_length_b                   12.276(3)
_cell_length_c                   25.751(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.987(6)
_cell_angle_gamma                90
_cell_volume                     2499.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1674
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      21.29


_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.470
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4677
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'sadabs Bruker'

_exptl_special_details           
;
 ?
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22658
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.588
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5153
_reflns_number_gt                3429
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+3.4017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     238
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1357
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.96041(11) 0.93543(7) 0.13023(4) 0.0189(2) Uani 1 1 d . . . . .
I1 I 0.73906(7) 0.93398(5) 0.05188(2) 0.02778(17) Uani 1 1 d . . . . .
N1 N 1.1828(8) 0.8382(5) 0.1142(3) 0.0206(15) Uani 1 1 d . . . . .
N2 N 0.9197(8) 0.7988(5) 0.1819(2) 0.0199(14) Uani 1 1 d . U . . .
N3 N 0.8793(8) 1.0287(5) 0.1962(3) 0.0178(14) Uani 1 1 d . . . . .
N4 N 1.1363(8) 1.0702(5) 0.1272(2) 0.0193(14) Uani 1 1 d . . . . .
C1 C 1.1846(10) 0.7376(6) 0.1464(3) 0.0226(18) Uani 1 1 d . U . . .
H1A H 1.3030 0.7154 0.1561 0.027 Uiso 1 1 calc R U . . .
H1B H 1.1277 0.6780 0.1257 0.027 Uiso 1 1 calc R U . . .
C2 C 1.0954(10) 0.7563(6) 0.1952(3) 0.0203(17) Uani 1 1 d . U . . .
H2A H 1.0899 0.6870 0.2146 0.024 Uiso 1 1 calc R U . . .
H2B H 1.1605 0.8093 0.2179 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8517(10) 0.8414(6) 0.2293(3) 0.0198(18) Uani 1 1 d . . . . .
H3A H 0.8863 0.7928 0.2590 0.024 Uiso 1 1 calc R U . . .
H3B H 0.7266 0.8414 0.2243 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9135(11) 0.9565(6) 0.2421(3) 0.0248(19) Uani 1 1 d . . . . .
H4A H 0.8552 0.9852 0.2717 0.030 Uiso 1 1 calc R U . . .
H4B H 1.0365 0.9551 0.2526 0.030 Uiso 1 1 calc R U . . .
C5 C 0.9868(11) 1.1303(6) 0.2027(3) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.9282 1.1916 0.1838 0.031 Uiso 1 1 calc R U . . .
H5B H 1.0041 1.1499 0.2401 0.031 Uiso 1 1 calc R U . . .
C6 C 1.1549(11) 1.1109(7) 0.1816(3) 0.026(2) Uani 1 1 d . . . . .
H6A H 1.2198 1.1799 0.1829 0.032 Uiso 1 1 calc R U . . .
H6B H 1.2198 1.0572 0.2040 0.032 Uiso 1 1 calc R U . . .
C7 C 1.2966(10) 1.0247(6) 0.1116(4) 0.0255(19) Uani 1 1 d . . . . .
H7A H 1.3916 1.0721 0.1249 0.031 Uiso 1 1 calc R U . . .
H7B H 1.2935 1.0230 0.0731 0.031 Uiso 1 1 calc R U . . .
C8 C 1.3250(10) 0.9109(6) 0.1329(4) 0.025(2) Uani 1 1 d . . . . .
H8A H 1.4321 0.8817 0.1215 0.030 Uiso 1 1 calc R U . . .
H8B H 1.3351 0.9132 0.1715 0.030 Uiso 1 1 calc R U . . .
C9 C 1.1909(11) 0.8102(7) 0.0592(3) 0.031(2) Uani 1 1 d . . . . .
H9A H 1.1952 0.8771 0.0386 0.046 Uiso 1 1 calc R U . . .
H9B H 1.0903 0.7681 0.0469 0.046 Uiso 1 1 calc R U . . .
H9C H 1.2925 0.7667 0.0553 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8075(10) 0.7131(6) 0.1580(3) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.8110 0.6493 0.1810 0.042 Uiso 1 1 calc R U . . .
H10B H 0.8456 0.6924 0.1242 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6914 0.7408 0.1530 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6998(10) 1.0588(6) 0.1890(4) 0.0261(19) Uani 1 1 d . . . . .
H11A H 0.6309 0.9927 0.1840 0.039 Uiso 1 1 calc R U . . .
H11B H 0.6804 1.1057 0.1582 0.039 Uiso 1 1 calc R U . . .
H11C H 0.6683 1.0979 0.2198 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0793(11) 1.1578(7) 0.0906(3) 0.027(2) Uani 1 1 d . . . . .
H12A H 1.1678 1.2134 0.0902 0.040 Uiso 1 1 calc R U . . .
H12B H 0.9758 1.1908 0.1017 0.040 Uiso 1 1 calc R U . . .
H12C H 1.0564 1.1274 0.0555 0.040 Uiso 1 1 calc R U . . .
I2 I 0.41797(7) 0.93015(4) 0.29827(2) 0.02555(17) Uani 1 1 d . . . . .
O1A O 0.998(2) 0.7616(13) 0.3934(6) 0.050(4) Uiso 0.5 1 d . . P A 1
O1B O 0.919(3) 0.761(2) 0.3947(10) 0.094(8) Uiso 0.5 1 d . . P A 2
C13 C 0.9439(18) 0.8636(9) 0.3732(5) 0.069(4) Uani 1 1 d . . . . .
H13A H 0.8198 0.8667 0.3650 0.083 Uiso 0.5 1 calc R U P A 1
H13B H 1.0015 0.8842 0.3420 0.083 Uiso 0.5 1 calc R U P A 1
H13C H 1.0617 0.8690 0.3636 0.083 Uiso 0.5 1 calc R U P A 2
H13D H 0.8673 0.8724 0.3410 0.083 Uiso 0.5 1 calc R U P A 2
C14A C 1.015(5) 0.947(3) 0.4307(12) 0.105(11) Uiso 0.5 1 d . . P A 1
H14A H 1.1266 0.9812 0.4277 0.126 Uiso 0.5 1 calc R U P A 1
H14B H 0.9310 1.0021 0.4390 0.126 Uiso 0.5 1 calc R U P A 1
C15A C 1.024(3) 0.8532(18) 0.4678(9) 0.055(6) Uiso 0.5 1 d . . P A 1
H15A H 1.1434 0.8306 0.4757 0.066 Uiso 0.5 1 calc R U P A 1
H15B H 0.9788 0.8753 0.5008 0.066 Uiso 0.5 1 calc R U P A 1
C14B C 0.914(3) 0.9455(16) 0.4072(8) 0.039(5) Uiso 0.5 1 d . . P A 2
H14C H 0.8290 0.9983 0.3925 0.047 Uiso 0.5 1 calc R U P A 2
H14D H 1.0190 0.9839 0.4205 0.047 Uiso 0.5 1 calc R U P A 2
C15B C 0.841(3) 0.865(2) 0.4511(10) 0.072(8) Uiso 0.5 1 d . . P A 2
H15C H 0.8690 0.8940 0.4867 0.087 Uiso 0.5 1 calc R U P A 2
H15D H 0.7168 0.8571 0.4449 0.087 Uiso 0.5 1 calc R U P A 2
C16 C 0.9249(16) 0.7617(9) 0.4445(4) 0.060(3) Uani 1 1 d . . . . .
H16A H 0.8020 0.7771 0.4410 0.072 Uiso 0.5 1 calc R U P A 1
H16B H 0.9472 0.6929 0.4639 0.072 Uiso 0.5 1 calc R U P A 1
H16C H 1.0426 0.7618 0.4607 0.072 Uiso 0.5 1 calc R U P A 2
H16D H 0.8619 0.7001 0.4583 0.072 Uiso 0.5 1 calc R U P A 2
O2 O 0.568(2) 0.0774(14) 0.4523(7) 0.074(5) Uiso 0.5 1 d . . P B -1
C17 C 0.467(4) -0.011(3) 0.4522(13) 0.089(10) Uiso 0.5 1 d . . P B -1
H17A H 0.4986 -0.0595 0.4240 0.107 Uiso 0.5 1 calc R U P B -1
H17B H 0.3498 0.0140 0.4426 0.107 Uiso 0.5 1 calc R U P B -1
C18 C 0.466(5) -0.073(3) 0.4976(14) 0.100(11) Uiso 0.5 1 d . . P B -1
H18A H 0.4912 -0.1505 0.4911 0.120 Uiso 0.5 1 calc R U P B -1
H18B H 0.3570 -0.0671 0.5132 0.120 Uiso 0.5 1 calc R U P B -1
C19 C 0.621(4) -0.014(2) 0.5343(12) 0.078(9) Uiso 0.5 1 d . . P B -1
H19A H 0.7235 -0.0602 0.5375 0.094 Uiso 0.5 1 calc R U P B -1
H19B H 0.5863 0.0018 0.5696 0.094 Uiso 0.5 1 calc R U P B -1
C20 C 0.652(4) 0.101(2) 0.5014(12) 0.089(9) Uiso 0.5 1 d . . P B -1
H20A H 0.6017 0.1643 0.5178 0.107 Uiso 0.5 1 calc R U P B -1
H20B H 0.7741 0.1141 0.4988 0.107 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.170(6) . ?
Zn1 N2 2.182(6) . ?
Zn1 N3 2.192(6) . ?
Zn1 N1 2.199(6) . ?
Zn1 I1 2.5576(12) . ?
N1 C9 1.465(10) . ?
N1 C1 1.485(9) . ?
N1 C8 1.486(10) . ?
N2 C3 1.472(9) . ?
N2 C10 1.478(10) . ?
N2 C2 1.500(10) . ?
N3 C11 1.467(9) . ?
N3 C4 1.483(10) . ?
N3 C5 1.512(10) . ?
N4 C12 1.475(10) . ?
N4 C7 1.476(10) . ?
N4 C6 1.484(10) . ?
C1 C2 1.513(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.502(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1A C13 1.409(19) . ?
O1A C16 1.48(2) . ?
O1B C16 1.28(2) . ?
O1B C13 1.40(2) . ?
C13 C14B 1.37(2) . ?
C13 C14A 1.85(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C14A C15A 1.49(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16 1.47(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C14B C15B 1.64(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16 1.45(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
O2 C17 1.34(3) . ?
O2 C20 1.41(3) . ?
C17 C18 1.40(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.65(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.67(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N2 137.5(2) . . ?
N4 Zn1 N3 82.1(2) . . ?
N2 Zn1 N3 81.9(2) . . ?
N4 Zn1 N1 83.0(2) . . ?
N2 Zn1 N1 82.0(2) . . ?
N3 Zn1 N1 136.3(2) . . ?
N4 Zn1 I1 112.12(17) . . ?
N2 Zn1 I1 110.35(17) . . ?
N3 Zn1 I1 112.80(17) . . ?
N1 Zn1 I1 110.85(17) . . ?
C9 N1 C1 110.2(6) . . ?
C9 N1 C8 110.9(6) . . ?
C1 N1 C8 110.5(6) . . ?
C9 N1 Zn1 114.3(5) . . ?
C1 N1 Zn1 108.4(4) . . ?
C8 N1 Zn1 102.3(4) . . ?
C3 N2 C10 110.3(6) . . ?
C3 N2 C2 109.6(6) . . ?
C10 N2 C2 111.2(6) . . ?
C3 N2 Zn1 108.4(4) . . ?
C10 N2 Zn1 114.2(5) . . ?
C2 N2 Zn1 102.8(4) . . ?
C11 N3 C4 111.1(6) . . ?
C11 N3 C5 109.8(6) . . ?
C4 N3 C5 110.1(6) . . ?
C11 N3 Zn1 112.3(5) . . ?
C4 N3 Zn1 105.0(5) . . ?
C5 N3 Zn1 108.4(5) . . ?
C12 N4 C7 109.0(6) . . ?
C12 N4 C6 111.0(6) . . ?
C7 N4 C6 111.5(6) . . ?
C12 N4 Zn1 114.6(5) . . ?
C7 N4 Zn1 107.1(5) . . ?
C6 N4 Zn1 103.6(5) . . ?
N1 C1 C2 110.7(6) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 110.9(6) . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 112.1(6) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 110.4(7) . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N3 109.9(6) . . ?
C6 C5 H5A 109.7 . . ?
N3 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N3 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N4 C6 C5 112.1(7) . . ?
N4 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 C8 110.9(6) . . ?
N4 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C7 110.7(7) . . ?
N1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 O1A C16 101.3(12) . . ?
C16 O1B C13 113.0(19) . . ?
C14B C13 O1B 111.8(16) . . ?
O1A C13 C14A 97.5(14) . . ?
O1A C13 H13A 112.3 . . ?
C14A C13 H13A 112.3 . . ?
O1A C13 H13B 112.3 . . ?
C14A C13 H13B 112.3 . . ?
H13A C13 H13B 109.9 . . ?
C14B C13 H13C 109.3 . . ?
O1B C13 H13C 109.3 . . ?
C14B C13 H13D 109.3 . . ?
O1B C13 H13D 109.3 . . ?
H13C C13 H13D 107.9 . . ?
C15A C14A C13 95(2) . . ?
C15A C14A H14A 112.8 . . ?
C13 C14A H14A 112.8 . . ?
C15A C14A H14B 112.8 . . ?
C13 C14A H14B 112.8 . . ?
H14A C14A H14B 110.2 . . ?
C16 C15A C14A 109(2) . . ?
C16 C15A H15A 109.8 . . ?
C14A C15A H15A 109.8 . . ?
C16 C15A H15B 109.8 . . ?
C14A C15A H15B 109.8 . . ?
H15A C15A H15B 108.2 . . ?
C13 C14B C15B 95.2(16) . . ?
C13 C14B H14C 112.7 . . ?
C15B C14B H14C 112.7 . . ?
C13 C14B H14D 112.7 . . ?
C15B C14B H14D 112.7 . . ?
H14C C14B H14D 110.2 . . ?
C16 C15B C14B 104.6(18) . . ?
C16 C15B H15C 110.8 . . ?
C14B C15B H15C 110.8 . . ?
C16 C15B H15D 110.8 . . ?
C14B C15B H15D 110.8 . . ?
H15C C15B H15D 108.9 . . ?
O1B C16 C15B 98.6(17) . . ?
C15A C16 O1A 97.2(13) . . ?
C15A C16 H16A 112.3 . . ?
O1A C16 H16A 112.3 . . ?
C15A C16 H16B 112.3 . . ?
O1A C16 H16B 112.3 . . ?
H16A C16 H16B 109.9 . . ?
O1B C16 H16C 112.1 . . ?
C15B C16 H16C 112.1 . . ?
O1B C16 H16D 112.1 . . ?
C15B C16 H16D 112.1 . . ?
H16C C16 H16D 109.7 . . ?
C17 O2 C20 114(2) . . ?
O2 C17 C18 119(3) . . ?
O2 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
O2 C17 H17B 107.6 . . ?
C18 C17 H17B 107.6 . . ?
H17A C17 H17B 107.0 . . ?
C17 C18 C19 101(3) . . ?
C17 C18 H18A 111.7 . . ?
C19 C18 H18A 111.7 . . ?
C17 C18 H18B 111.7 . . ?
C19 C18 H18B 111.7 . . ?
H18A C18 H18B 109.4 . . ?
C18 C19 C20 102(3) . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C20 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O2 C20 C19 102(2) . . ?
O2 C20 H20A 111.4 . . ?
C19 C20 H20A 111.4 . . ?
O2 C20 H20B 111.4 . . ?
C19 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -152.7(7) . . . . ?
C8 N1 C1 C2 84.4(8) . . . . ?
Zn1 N1 C1 C2 -26.9(7) . . . . ?
C3 N2 C2 C1 -166.1(6) . . . . ?
C10 N2 C2 C1 71.6(8) . . . . ?
Zn1 N2 C2 C1 -50.9(6) . . . . ?
N1 C1 C2 N2 54.6(8) . . . . ?
C10 N2 C3 C4 -155.7(7) . . . . ?
C2 N2 C3 C4 81.6(7) . . . . ?
Zn1 N2 C3 C4 -30.0(8) . . . . ?
C11 N3 C4 C3 76.1(8) . . . . ?
C5 N3 C4 C3 -162.1(6) . . . . ?
Zn1 N3 C4 C3 -45.6(7) . . . . ?
N2 C3 C4 N3 53.0(9) . . . . ?
C11 N3 C5 C6 -149.3(7) . . . . ?
C4 N3 C5 C6 88.0(8) . . . . ?
Zn1 N3 C5 C6 -26.3(8) . . . . ?
C12 N4 C6 C5 73.1(8) . . . . ?
C7 N4 C6 C5 -165.2(6) . . . . ?
Zn1 N4 C6 C5 -50.4(7) . . . . ?
N3 C5 C6 N4 53.5(9) . . . . ?
C12 N4 C7 C8 -157.8(7) . . . . ?
C6 N4 C7 C8 79.4(9) . . . . ?
Zn1 N4 C7 C8 -33.3(8) . . . . ?
C9 N1 C8 C7 73.9(8) . . . . ?
C1 N1 C8 C7 -163.6(7) . . . . ?
Zn1 N1 C8 C7 -48.4(7) . . . . ?
N4 C7 C8 N1 58.3(9) . . . . ?
C16 O1B C13 C14B -20(3) . . . . ?
C16 O1B C13 O1A 91(4) . . . . ?
C16 O1B C13 C14A 10(3) . . . . ?
C16 O1A C13 C14B 27(2) . . . . ?
C16 O1A C13 O1B -54(3) . . . . ?
C16 O1A C13 C14A 50.3(17) . . . . ?
C14B C13 C14A C15A 117(4) . . . . ?
O1B C13 C14A C15A 6(2) . . . . ?
O1A C13 C14A C15A -20(2) . . . . ?
C13 C14A C15A C16 -18(2) . . . . ?
O1B C13 C14B C15B -7(2) . . . . ?
O1A C13 C14B C15B -35(2) . . . . ?
C14A C13 C14B C15B -85(3) . . . . ?
C13 C14B C15B C16 28(2) . . . . ?
C13 O1B C16 C15B 38(2) . . . . ?
C13 O1B C16 C15A -24(3) . . . . ?
C13 O1B C16 O1A -79(3) . . . . ?
C14B C15B C16 O1B -40(2) . . . . ?
C14B C15B C16 C15A 71.7(18) . . . . ?
C14B C15B C16 O1A -16(2) . . . . ?
C14A C15A C16 O1B 29(3) . . . . ?
C14A C15A C16 C15B -58(2) . . . . ?
C14A C15A C16 O1A 49(2) . . . . ?
C13 O1A C16 O1B 66(3) . . . . ?
C13 O1A C16 C15B -2.7(19) . . . . ?
C13 O1A C16 C15A -64.7(16) . . . . ?
C20 O2 C17 C18 -5(4) . . . . ?
O2 C17 C18 C19 -7(4) . . . . ?
C17 C18 C19 C20 13(3) . . . . ?
C17 O2 C20 C19 13(3) . . . . ?
C18 C19 C20 O2 -16(3) . . . . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.190

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'reactive crystallization from thf at room temperature'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1539863'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

# start Validation Reply Form 
_vrf_PLAT201_11                  
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         16 Report 
RESPONSE: The molecular cation is disordered. The disorder could be modeled 
with split positions for the atoms C1 - C12, N1 - N4, and I1.
Refinement of C1 - C12 and N1 - N4 was performed with isotropic displacement 
parameters because attempted refinement with anisotropic displacement
parameters did not lead to physically meaningful values.   
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 I  N4  Zn, C19 H16 B O2'
_chemical_formula_sum            'C31 H44 B I N4 O2 Zn'
_chemical_formula_weight         707.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.691(2)
_cell_length_b                   20.439(3)
_cell_length_c                   17.778(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6428.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3176
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.758
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multi layer optics'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56175
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         26.568
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6662
_reflns_number_gt                4253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6662
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.03083(3) 0.72850(3) 0.54145(3) 0.02545(18) Uani 1 1 d . . . . .
I1A I -0.06840(8) 0.73237(9) 0.43457(8) 0.0478(4) Uani 0.675(5) 1 d . . P A 1
N1A N 0.1384(4) 0.7035(4) 0.4992(4) 0.0337(17) Uiso 0.675(5) 1 d . . P A 1
N2A N 0.0769(5) 0.8224(4) 0.5662(5) 0.041(2) Uiso 0.675(5) 1 d . . P A 1
N3A N -0.0246(5) 0.7442(5) 0.6484(5) 0.051(2) Uiso 0.675(5) 1 d . . P A 1
N4A N 0.0354(4) 0.6302(3) 0.5851(4) 0.0312(16) Uiso 0.675(5) 1 d . . P A 1
C7A C 0.1033(6) 0.6016(5) 0.5601(6) 0.049(2) Uiso 0.675(5) 1 d . . P A 1
H7A H 0.0941 0.5800 0.5111 0.058 Uiso 0.675(5) 1 calc R U P A 1
H7B H 0.1186 0.5673 0.5963 0.058 Uiso 0.675(5) 1 calc R U P A 1
C8A C 0.1672(6) 0.6491(5) 0.5513(6) 0.045(2) Uiso 0.675(5) 1 d . . P A 1
H8A H 0.2117 0.6272 0.5289 0.055 Uiso 0.675(5) 1 calc R U P A 1
H8B H 0.1818 0.6674 0.6007 0.055 Uiso 0.675(5) 1 calc R U P A 1
C1A C 0.1861(5) 0.7577(4) 0.5056(6) 0.046(2) Uiso 0.675(5) 1 d . . P A 1
H1A H 0.1842 0.7829 0.4580 0.055 Uiso 0.675(5) 1 calc R U P A 1
H1B H 0.2386 0.7422 0.5125 0.055 Uiso 0.675(5) 1 calc R U P A 1
C2A C 0.1659(6) 0.8027(5) 0.5700(5) 0.041(2) Uiso 0.675(5) 1 d . . P A 1
H2A H 0.1973 0.8427 0.5674 0.049 Uiso 0.675(5) 1 calc R U P A 1
H2B H 0.1767 0.7805 0.6183 0.049 Uiso 0.675(5) 1 calc R U P A 1
C3A C 0.0585(8) 0.8466(6) 0.6321(7) 0.065(4) Uiso 0.675(5) 1 d . . P A 1
H3A H 0.0157 0.8774 0.6259 0.078 Uiso 0.675(5) 1 calc R U P A 1
H3B H 0.1019 0.8714 0.6527 0.078 Uiso 0.675(5) 1 calc R U P A 1
C4A C 0.0369(7) 0.7947(6) 0.6857(7) 0.059(3) Uiso 0.675(5) 1 d . . P A 1
H4A H 0.0148 0.8149 0.7313 0.070 Uiso 0.675(5) 1 calc R U P A 1
H4B H 0.0825 0.7700 0.7010 0.070 Uiso 0.675(5) 1 calc R U P A 1
C5A C -0.0018(11) 0.6814(9) 0.6929(9) 0.108(6) Uiso 0.675(5) 1 d . . P A 1
H5A H 0.0258 0.6966 0.7381 0.130 Uiso 0.675(5) 1 calc R U P A 1
H5B H -0.0495 0.6617 0.7112 0.130 Uiso 0.675(5) 1 calc R U P A 1
C6A C 0.0325(5) 0.6401(5) 0.6687(6) 0.044(2) Uiso 0.675(5) 1 d . . P A 1
H6A H 0.0136 0.5990 0.6913 0.053 Uiso 0.675(5) 1 calc R U P A 1
H6B H 0.0852 0.6458 0.6863 0.053 Uiso 0.675(5) 1 calc R U P A 1
C9A C 0.1377(6) 0.6803(5) 0.4182(6) 0.060(3) Uiso 0.675(5) 1 d . . P A 1
H9A H 0.1282 0.7175 0.3848 0.091 Uiso 0.675(5) 1 calc R U P A 1
H9B H 0.0976 0.6476 0.4116 0.091 Uiso 0.675(5) 1 calc R U P A 1
H9C H 0.1866 0.6606 0.4059 0.091 Uiso 0.675(5) 1 calc R U P A 1
C10A C 0.0691(5) 0.8691(4) 0.5029(5) 0.045(2) Uiso 0.675(5) 1 d . . P A 1
H10A H 0.0171 0.8856 0.5012 0.068 Uiso 0.675(5) 1 calc R U P A 1
H10B H 0.0810 0.8469 0.4555 0.068 Uiso 0.675(5) 1 calc R U P A 1
H10C H 0.1040 0.9058 0.5102 0.068 Uiso 0.675(5) 1 calc R U P A 1
C11A C -0.0955(6) 0.7784(6) 0.6494(7) 0.066(3) Uiso 0.675(5) 1 d . . P A 1
H11A H -0.1077 0.7912 0.7011 0.099 Uiso 0.675(5) 1 calc R U P A 1
H11B H -0.1353 0.7497 0.6299 0.099 Uiso 0.675(5) 1 calc R U P A 1
H11C H -0.0918 0.8175 0.6178 0.099 Uiso 0.675(5) 1 calc R U P A 1
C12A C -0.0301(5) 0.5880(5) 0.5618(6) 0.054(3) Uiso 0.675(5) 1 d . . P A 1
H12A H -0.0256 0.5772 0.5083 0.080 Uiso 0.675(5) 1 calc R U P A 1
H12B H -0.0775 0.6117 0.5704 0.080 Uiso 0.675(5) 1 calc R U P A 1
H12C H -0.0300 0.5476 0.5915 0.080 Uiso 0.675(5) 1 calc R U P A 1
I1B I -0.0511(4) 0.7412(2) 0.4300(3) 0.128(2) Uani 0.325(5) 1 d . . P A 2
N1B N 0.1399(15) 0.6625(14) 0.5203(15) 0.092(8) Uiso 0.325(5) 1 d . . P A 2
N2B N 0.1086(10) 0.8135(8) 0.5494(9) 0.041(4) Uiso 0.325(5) 1 d . . P A 2
N3B N -0.0078(11) 0.7747(10) 0.6538(10) 0.046(4) Uiso 0.325(5) 1 d . . P A 2
N4B N 0.0137(10) 0.6389(8) 0.6197(11) 0.048(4) Uiso 0.325(5) 1 d . . P A 2
C7B C 0.0747(16) 0.5978(14) 0.6102(18) 0.090(9) Uiso 0.325(5) 1 d . . P A 2
H7C H 0.0620 0.5656 0.5706 0.108 Uiso 0.325(5) 1 calc R U P A 2
H7D H 0.0827 0.5733 0.6576 0.108 Uiso 0.325(5) 1 calc R U P A 2
C8B C 0.1450(11) 0.6294(10) 0.5899(11) 0.044(5) Uiso 0.325(5) 1 d . . P A 2
H8C H 0.1590 0.6610 0.6297 0.053 Uiso 0.325(5) 1 calc R U P A 2
H8D H 0.1854 0.5960 0.5869 0.053 Uiso 0.325(5) 1 calc R U P A 2
C1B C 0.1980(15) 0.7056(13) 0.5158(16) 0.080(8) Uiso 0.325(5) 1 d . . P A 2
H1C H 0.2111 0.7109 0.4620 0.096 Uiso 0.325(5) 1 calc R U P A 2
H1D H 0.2424 0.6856 0.5409 0.096 Uiso 0.325(5) 1 calc R U P A 2
C2B C 0.1859(14) 0.7767(12) 0.5507(16) 0.063(7) Uiso 0.325(5) 1 d . . P A 2
H2C H 0.2013 0.7739 0.6042 0.076 Uiso 0.325(5) 1 calc R U P A 2
H2D H 0.2230 0.8058 0.5257 0.076 Uiso 0.325(5) 1 calc R U P A 2
C3B C 0.1181(16) 0.8483(13) 0.5998(15) 0.081(8) Uiso 0.325(5) 1 d . . P A 2
H3C H 0.1136 0.8947 0.5847 0.097 Uiso 0.325(5) 1 calc R U P A 2
H3D H 0.1681 0.8410 0.6234 0.097 Uiso 0.325(5) 1 calc R U P A 2
C4B C 0.0465(18) 0.8256(18) 0.658(2) 0.085(10) Uiso 0.325(5) 1 d . . P A 2
H4C H 0.0714 0.8188 0.7073 0.102 Uiso 0.325(5) 1 calc R U P A 2
H4D H 0.0159 0.8659 0.6640 0.102 Uiso 0.325(5) 1 calc R U P A 2
C6B C -0.0349(11) 0.6862(9) 0.6888(10) 0.028(4) Uiso 0.325(5) 1 d . . P A 2
H6C H -0.0891 0.6773 0.6795 0.033 Uiso 0.325(5) 1 calc R U P A 2
H6D H -0.0229 0.6645 0.7371 0.033 Uiso 0.325(5) 1 calc R U P A 2
C5B C -0.032(2) 0.7427(17) 0.702(2) 0.113(12) Uiso 0.325(5) 1 d . . P A 2
H5C H -0.0838 0.7582 0.7141 0.135 Uiso 0.325(5) 1 calc R U P A 2
H5D H -0.0007 0.7492 0.7477 0.135 Uiso 0.325(5) 1 calc R U P A 2
C9B C 0.1199(18) 0.6185(16) 0.4567(18) 0.112(11) Uiso 0.325(5) 1 d . . P A 2
H9D H 0.1662 0.6043 0.4311 0.168 Uiso 0.325(5) 1 calc R U P A 2
H9E H 0.0875 0.6419 0.4211 0.168 Uiso 0.325(5) 1 calc R U P A 2
H9F H 0.0930 0.5801 0.4760 0.168 Uiso 0.325(5) 1 calc R U P A 2
C10B C 0.128(2) 0.837(2) 0.472(2) 0.159(16) Uiso 0.325(5) 1 d . . P A 2
H10D H 0.0822 0.8506 0.4461 0.239 Uiso 0.325(5) 1 calc R U P A 2
H10E H 0.1533 0.8022 0.4444 0.239 Uiso 0.325(5) 1 calc R U P A 2
H10F H 0.1626 0.8749 0.4765 0.239 Uiso 0.325(5) 1 calc R U P A 2
C11B C -0.053(2) 0.830(2) 0.626(2) 0.165(17) Uiso 0.325(5) 1 d . . P A 2
H11D H -0.0982 0.8354 0.6574 0.247 Uiso 0.325(5) 1 calc R U P A 2
H11E H -0.0684 0.8219 0.5738 0.247 Uiso 0.325(5) 1 calc R U P A 2
H11F H -0.0228 0.8703 0.6282 0.247 Uiso 0.325(5) 1 calc R U P A 2
C12B C -0.0650(17) 0.6192(16) 0.6098(18) 0.105(10) Uiso 0.325(5) 1 d . . P A 2
H12D H -0.0741 0.6085 0.5568 0.158 Uiso 0.325(5) 1 calc R U P A 2
H12E H -0.0984 0.6551 0.6250 0.158 Uiso 0.325(5) 1 calc R U P A 2
H12F H -0.0755 0.5806 0.6409 0.158 Uiso 0.325(5) 1 calc R U P A 2
O1 O 0.74181(19) -0.03792(16) 0.7297(2) 0.0302(8) Uani 1 1 d . . . . .
O2 O 0.7023(3) -0.13981(19) 0.7430(3) 0.0580(13) Uani 1 1 d . . . . .
B1 B 0.7970(3) 0.0113(3) 0.6926(3) 0.0249(12) Uani 1 1 d . . . . .
C13 C 0.7437(3) -0.0994(3) 0.7149(4) 0.0396(14) Uani 1 1 d . . . . .
H13 H 0.780(3) -0.112(3) 0.678(3) 0.048 Uiso 1 1 d . U . . .
C14 C 0.8828(3) -0.0066(2) 0.7185(3) 0.0261(11) Uani 1 1 d . . . . .
C15 C 0.9457(3) 0.0187(3) 0.6809(3) 0.0323(12) Uani 1 1 d . . . . .
H15 H 0.9378 0.0451 0.6376 0.039 Uiso 1 1 calc R U . . .
C16 C 1.0193(3) 0.0069(3) 0.7042(3) 0.0401(15) Uani 1 1 d . . . . .
H16 H 1.0603 0.0252 0.6770 0.048 Uiso 1 1 calc R U . . .
C17 C 1.0333(3) -0.0309(3) 0.7661(4) 0.0433(16) Uani 1 1 d . . . . .
H17 H 1.0837 -0.0389 0.7820 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9736(4) -0.0570(3) 0.8047(3) 0.0446(16) Uani 1 1 d . . . . .
H18 H 0.9827 -0.0835 0.8476 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8996(3) -0.0450(3) 0.7817(3) 0.0338(13) Uani 1 1 d . . . . .
H19 H 0.8592 -0.0635 0.8098 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7709(3) 0.0816(2) 0.7267(3) 0.0222(10) Uani 1 1 d . . . . .
C21 C 0.8081(3) 0.1399(2) 0.7063(3) 0.0304(12) Uani 1 1 d . . . . .
H21 H 0.8509 0.1372 0.6741 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7852(3) 0.2004(2) 0.7311(3) 0.0322(12) Uani 1 1 d . . . . .
H22 H 0.8113 0.2387 0.7155 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7239(3) 0.2052(3) 0.7787(3) 0.0323(12) Uani 1 1 d . . . . .
H23 H 0.7073 0.2468 0.7958 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6870(3) 0.1498(3) 0.8012(3) 0.0348(13) Uani 1 1 d . . . . .
H24 H 0.6456 0.1527 0.8350 0.042 Uiso 1 1 calc R U . . .
C25 C 0.7103(3) 0.0890(2) 0.7745(3) 0.0268(11) Uani 1 1 d . . . . .
H25 H 0.6833 0.0511 0.7899 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7860(3) 0.0097(2) 0.6010(3) 0.0251(11) Uani 1 1 d . . . . .
C27 C 0.8292(3) -0.0283(2) 0.5521(3) 0.0289(12) Uani 1 1 d . . . . .
H27 H 0.8677 -0.0554 0.5726 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8184(3) -0.0282(3) 0.4747(3) 0.0331(13) Uani 1 1 d . . . . .
H28 H 0.8493 -0.0550 0.4436 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7639(3) 0.0100(3) 0.4428(3) 0.0392(14) Uani 1 1 d . . . . .
H29 H 0.7569 0.0103 0.3898 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7191(3) 0.0482(3) 0.4885(3) 0.0463(16) Uani 1 1 d . . . . .
H30 H 0.6801 0.0744 0.4675 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7316(3) 0.0478(3) 0.5659(3) 0.0380(14) Uani 1 1 d . . . . .
H31 H 0.7012 0.0754 0.5965 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1A 2.109(7) . ?
Zn1 N2A 2.131(8) . ?
Zn1 N4A 2.156(7) . ?
Zn1 N3A 2.164(9) . ?
Zn1 N2B 2.221(17) . ?
Zn1 N3B 2.312(18) . ?
Zn1 N4B 2.320(18) . ?
Zn1 N1B 2.38(3) . ?
Zn1 I1B 2.469(4) . ?
Zn1 I1A 2.5881(18) . ?
N1A C1A 1.396(11) . ?
N1A C9A 1.517(12) . ?
N1A C8A 1.534(13) . ?
N2A C3A 1.313(14) . ?
N2A C10A 1.482(11) . ?
N2A C2A 1.626(13) . ?
N3A C11A 1.435(14) . ?
N3A C5A 1.561(19) . ?
N3A C4A 1.639(15) . ?
N4A C7A 1.408(12) . ?
N4A C6A 1.500(12) . ?
N4A C12A 1.504(11) . ?
C7A C8A 1.498(14) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C1A C2A 1.511(13) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A C4A 1.477(17) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A C6A 1.125(18) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
N1B C1B 1.36(3) . ?
N1B C8B 1.41(3) . ?
N1B C9B 1.49(4) . ?
N2B C3B 1.16(3) . ?
N2B C10B 1.49(4) . ?
N2B C2B 1.56(3) . ?
N3B C5B 1.16(4) . ?
N3B C4B 1.42(4) . ?
N3B C11B 1.48(4) . ?
N4B C7B 1.38(3) . ?
N4B C12B 1.46(3) . ?
N4B C6B 1.78(3) . ?
C7B C8B 1.45(3) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C1B C2B 1.60(4) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B H2C 0.9900 . ?
C2B H2D 0.9900 . ?
C3B C4B 1.70(4) . ?
C3B H3C 0.9900 . ?
C3B H3D 0.9900 . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C6B C5B 1.18(4) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O1 C13 1.284(6) . ?
O1 B1 1.549(6) . ?
O2 C13 1.212(6) . ?
B1 C20 1.627(7) . ?
B1 C14 1.628(7) . ?
B1 C26 1.641(7) . ?
C13 H13 0.95(6) . ?
C14 C15 1.397(7) . ?
C14 C19 1.403(7) . ?
C15 C16 1.388(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.376(6) . ?
C20 C21 1.410(7) . ?
C21 C22 1.375(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.386(7) . ?
C26 C27 1.394(7) . ?
C27 C28 1.391(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Zn1 N2A 86.9(3) . . ?
N1A Zn1 N4A 82.4(3) . . ?
N2A Zn1 N4A 138.6(3) . . ?
N1A Zn1 N3A 139.3(3) . . ?
N2A Zn1 N3A 81.9(4) . . ?
N4A Zn1 N3A 80.7(3) . . ?
N2B Zn1 N3B 79.0(7) . . ?
N2B Zn1 N4B 131.4(6) . . ?
N3B Zn1 N4B 76.4(7) . . ?
N2B Zn1 N1B 87.2(8) . . ?
N3B Zn1 N1B 127.3(8) . . ?
N4B Zn1 N1B 75.8(8) . . ?
N2B Zn1 I1B 109.4(5) . . ?
N3B Zn1 I1B 118.5(5) . . ?
N4B Zn1 I1B 119.2(5) . . ?
N1B Zn1 I1B 114.1(7) . . ?
N1A Zn1 I1A 111.00(19) . . ?
N2A Zn1 I1A 112.6(2) . . ?
N4A Zn1 I1A 108.57(19) . . ?
N3A Zn1 I1A 109.5(2) . . ?
C1A N1A C9A 109.3(7) . . ?
C1A N1A C8A 109.1(7) . . ?
C9A N1A C8A 110.4(7) . . ?
C1A N1A Zn1 108.9(6) . . ?
C9A N1A Zn1 113.9(6) . . ?
C8A N1A Zn1 105.1(5) . . ?
C3A N2A C10A 114.3(9) . . ?
C3A N2A C2A 107.3(8) . . ?
C10A N2A C2A 106.4(7) . . ?
C3A N2A Zn1 115.4(8) . . ?
C10A N2A Zn1 112.8(6) . . ?
C2A N2A Zn1 98.9(5) . . ?
C11A N3A C5A 128.4(11) . . ?
C11A N3A C4A 105.6(9) . . ?
C5A N3A C4A 98.1(10) . . ?
C11A N3A Zn1 118.6(7) . . ?
C5A N3A Zn1 101.9(8) . . ?
C4A N3A Zn1 98.5(6) . . ?
C7A N4A C6A 113.5(7) . . ?
C7A N4A C12A 109.4(7) . . ?
C6A N4A C12A 108.9(7) . . ?
C7A N4A Zn1 107.8(6) . . ?
C6A N4A Zn1 103.3(5) . . ?
C12A N4A Zn1 114.0(5) . . ?
N4A C7A C8A 114.0(8) . . ?
N4A C7A H7A 108.7 . . ?
C8A C7A H7A 108.7 . . ?
N4A C7A H7B 108.7 . . ?
C8A C7A H7B 108.7 . . ?
H7A C7A H7B 107.6 . . ?
C7A C8A N1A 106.5(8) . . ?
C7A C8A H8A 110.4 . . ?
N1A C8A H8A 110.4 . . ?
C7A C8A H8B 110.4 . . ?
N1A C8A H8B 110.4 . . ?
H8A C8A H8B 108.6 . . ?
N1A C1A C2A 113.6(8) . . ?
N1A C1A H1A 108.8 . . ?
C2A C1A H1A 108.8 . . ?
N1A C1A H1B 108.8 . . ?
C2A C1A H1B 108.8 . . ?
H1A C1A H1B 107.7 . . ?
C1A C2A N2A 110.4(8) . . ?
C1A C2A H2A 109.6 . . ?
N2A C2A H2A 109.6 . . ?
C1A C2A H2B 109.6 . . ?
N2A C2A H2B 109.6 . . ?
H2A C2A H2B 108.1 . . ?
N2A C3A C4A 111.7(10) . . ?
N2A C3A H3A 109.3 . . ?
C4A C3A H3A 109.3 . . ?
N2A C3A H3B 109.3 . . ?
C4A C3A H3B 109.3 . . ?
H3A C3A H3B 107.9 . . ?
C3A C4A N3A 111.3(9) . . ?
C3A C4A H4A 109.4 . . ?
N3A C4A H4A 109.4 . . ?
C3A C4A H4B 109.4 . . ?
N3A C4A H4B 109.4 . . ?
H4A C4A H4B 108.0 . . ?
C6A C5A N3A 124.2(15) . . ?
C6A C5A H5A 106.3 . . ?
N3A C5A H5A 106.3 . . ?
C6A C5A H5B 106.3 . . ?
N3A C5A H5B 106.3 . . ?
H5A C5A H5B 106.4 . . ?
C5A C6A N4A 119.9(12) . . ?
C5A C6A H6A 107.3 . . ?
N4A C6A H6A 107.3 . . ?
C5A C6A H6B 107.3 . . ?
N4A C6A H6B 107.3 . . ?
H6A C6A H6B 106.9 . . ?
N1A C9A H9A 109.5 . . ?
N1A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
N1A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
N2A C10A H10A 109.5 . . ?
N2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N3A C11A H11A 109.5 . . ?
N3A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N3A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N4A C12A H12A 109.5 . . ?
N4A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N4A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1B N1B C8B 108(3) . . ?
C1B N1B C9B 122(3) . . ?
C8B N1B C9B 113(2) . . ?
C1B N1B Zn1 105(2) . . ?
C8B N1B Zn1 100.6(15) . . ?
C9B N1B Zn1 105.6(19) . . ?
C3B N2B C10B 118(2) . . ?
C3B N2B C2B 99(2) . . ?
C10B N2B C2B 88(2) . . ?
C3B N2B Zn1 128.3(19) . . ?
C10B N2B Zn1 110.0(18) . . ?
C2B N2B Zn1 99.6(12) . . ?
C5B N3B C4B 129(3) . . ?
C5B N3B C11B 119(3) . . ?
C4B N3B C11B 80(2) . . ?
C5B N3B Zn1 121(2) . . ?
C4B N3B Zn1 98.4(16) . . ?
C11B N3B Zn1 100.7(19) . . ?
C7B N4B C12B 124(2) . . ?
C7B N4B C6B 142(2) . . ?
C7B N4B Zn1 107.7(17) . . ?
C12B N4B Zn1 105.7(16) . . ?
C6B N4B Zn1 92.8(9) . . ?
N4B C7B C8B 116(2) . . ?
N4B C7B H7C 108.4 . . ?
C8B C7B H7C 108.4 . . ?
N4B C7B H7D 108.4 . . ?
C8B C7B H7D 108.4 . . ?
H7C C7B H7D 107.4 . . ?
N1B C8B C7B 112(2) . . ?
N1B C8B H8C 109.2 . . ?
C7B C8B H8C 109.2 . . ?
N1B C8B H8D 109.2 . . ?
C7B C8B H8D 109.2 . . ?
H8C C8B H8D 107.9 . . ?
N1B C1B C2B 118(2) . . ?
N1B C1B H1C 107.9 . . ?
C2B C1B H1C 107.9 . . ?
N1B C1B H1D 107.9 . . ?
C2B C1B H1D 107.9 . . ?
H1C C1B H1D 107.2 . . ?
N2B C2B C1B 123(2) . . ?
N2B C2B H2C 106.5 . . ?
C1B C2B H2C 106.5 . . ?
N2B C2B H2D 106.5 . . ?
C1B C2B H2D 106.5 . . ?
H2C C2B H2D 106.5 . . ?
N2B C3B C4B 101(2) . . ?
N2B C3B H3C 111.5 . . ?
C4B C3B H3C 111.5 . . ?
N2B C3B H3D 111.5 . . ?
C4B C3B H3D 111.5 . . ?
H3C C3B H3D 109.3 . . ?
N3B C4B C3B 132(2) . . ?
C3B C4B C11B 120(3) . . ?
N3B C4B H4C 104.2 . . ?
C3B C4B H4C 104.2 . . ?
N3B C4B H4D 104.2 . . ?
C3B C4B H4D 104.2 . . ?
H4C C4B H4D 105.5 . . ?
C5B C6B N4B 131(2) . . ?
C5B C6B H6C 104.6 . . ?
N4B C6B H6C 104.6 . . ?
C5B C6B H6D 104.6 . . ?
N4B C6B H6D 104.6 . . ?
C12B C6B H6D 110.8 . . ?
H6C C6B H6D 105.7 . . ?
N3B C5B C6B 114(4) . . ?
N3B C5B H5C 108.6 . . ?
C6B C5B H5C 108.6 . . ?
N3B C5B H5D 108.6 . . ?
C6B C5B H5D 108.6 . . ?
H5C C5B H5D 107.6 . . ?
N1B C9B H9D 109.5 . . ?
N1B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
N1B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
N2B C10B H10D 109.5 . . ?
N2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
N2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3B C11B H11D 109.5 . . ?
N3B C11B H11E 109.5 . . ?
C4B C11B H11E 123.0 . . ?
H11D C11B H11E 109.5 . . ?
N3B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N4B C12B H12D 109.5 . . ?
C6B C12B H12D 149.0 . . ?
N4B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N4B C12B H12F 109.5 . . ?
C6B C12B H12F 101.6 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C13 O1 B1 122.1(4) . . ?
O1 B1 C20 103.6(4) . . ?
O1 B1 C14 108.8(4) . . ?
C20 B1 C14 111.0(4) . . ?
O1 B1 C26 109.5(4) . . ?
C20 B1 C26 110.7(4) . . ?
C14 B1 C26 112.8(4) . . ?
O2 C13 O1 124.5(5) . . ?
O2 C13 H13 121(3) . . ?
O1 C13 H13 115(3) . . ?
C15 C14 C19 115.0(5) . . ?
C15 C14 B1 121.6(5) . . ?
C19 C14 B1 123.3(4) . . ?
C16 C15 C14 122.6(5) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 122.1(5) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
C25 C20 C21 115.4(5) . . ?
C25 C20 B1 123.3(4) . . ?
C21 C20 B1 121.2(4) . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 122.7(5) . . ?
C20 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C31 C26 C27 114.5(5) . . ?
C31 C26 B1 121.2(4) . . ?
C27 C26 B1 124.3(4) . . ?
C28 C27 C26 122.7(5) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.1(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 119.2(6) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 123.9(5) . . ?
C26 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N4A C7A C8A -81.7(10) . . . . ?
C12A N4A C7A C8A 156.4(8) . . . . ?
Zn1 N4A C7A C8A 32.0(10) . . . . ?
N4A C7A C8A N1A -54.5(11) . . . . ?
C1A N1A C8A C7A 163.4(8) . . . . ?
C9A N1A C8A C7A -76.5(9) . . . . ?
Zn1 N1A C8A C7A 46.7(8) . . . . ?
C9A N1A C1A C2A 153.8(8) . . . . ?
C8A N1A C1A C2A -85.5(10) . . . . ?
Zn1 N1A C1A C2A 28.7(10) . . . . ?
N1A C1A C2A N2A -51.8(11) . . . . ?
C3A N2A C2A C1A 164.1(9) . . . . ?
C10A N2A C2A C1A -73.2(9) . . . . ?
Zn1 N2A C2A C1A 43.8(8) . . . . ?
C10A N2A C3A C4A 156.5(9) . . . . ?
C2A N2A C3A C4A -85.9(11) . . . . ?
Zn1 N2A C3A C4A 23.3(13) . . . . ?
N2A C3A C4A N3A -49.1(13) . . . . ?
C11A N3A C4A C3A -76.2(11) . . . . ?
C5A N3A C4A C3A 150.1(11) . . . . ?
Zn1 N3A C4A C3A 46.7(9) . . . . ?
C11A N3A C5A C6A 139.3(17) . . . . ?
C4A N3A C5A C6A -103.4(19) . . . . ?
Zn1 N3A C5A C6A -3(2) . . . . ?
N3A C5A C6A N4A -22(2) . . . . ?
C7A N4A C6A C5A 150.8(14) . . . . ?
C12A N4A C6A C5A -87.0(15) . . . . ?
Zn1 N4A C6A C5A 34.4(15) . . . . ?
C12B N4B C7B C8B 154(2) . . . . ?
C6B N4B C7B C8B -90(4) . . . . ?
Zn1 N4B C7B C8B 30(3) . . . . ?
C1B N1B C8B C7B 162(2) . . . . ?
C9B N1B C8B C7B -60(3) . . . . ?
Zn1 N1B C8B C7B 53(2) . . . . ?
N4B C7B C8B N1B -62(3) . . . . ?
C8B N1B C1B C2B -87(3) . . . . ?
C9B N1B C1B C2B 139(3) . . . . ?
Zn1 N1B C1B C2B 20(3) . . . . ?
C3B N2B C2B C1B 156(3) . . . . ?
C10B N2B C2B C1B -85(3) . . . . ?
Zn1 N2B C2B C1B 25(3) . . . . ?
N1B C1B C2B N2B -35(4) . . . . ?
C10B N2B C3B C4B 148(3) . . . . ?
C2B N2B C3B C4B -120(2) . . . . ?
Zn1 N2B C3B C4B -10(3) . . . . ?
C5B N3B C4B C3B 143(4) . . . . ?
C11B N3B C4B C3B -99(4) . . . . ?
Zn1 N3B C4B C3B 1(4) . . . . ?
C5B N3B C4B C11B -119(4) . . . . ?
Zn1 N3B C4B C11B 99(2) . . . . ?
N2B C3B C4B N3B 6(5) . . . . ?
N2B C3B C4B C11B -58(3) . . . . ?
C7B N4B C6B C5B 99(4) . . . . ?
C12B N4B C6B C5B -131(3) . . . . ?
Zn1 N4B C6B C5B -25(3) . . . . ?
C7B N4B C6B C12B -130(3) . . . . ?
Zn1 N4B C6B C12B 105.5(16) . . . . ?
C4B N3B C5B C6B -134(3) . . . . ?
C11B N3B C5B C6B 126(4) . . . . ?
Zn1 N3B C5B C6B 0(5) . . . . ?
N4B C6B C5B N3B 19(5) . . . . ?
C12B C6B C5B N3B -46(6) . . . . ?
C5B N3B C11B C4B 128(4) . . . . ?
Zn1 N3B C11B C4B -96.7(17) . . . . ?
C3B C4B C11B N3B 122(3) . . . . ?
C7B N4B C12B C6B 146(3) . . . . ?
Zn1 N4B C12B C6B -89.2(11) . . . . ?
C13 O1 B1 C20 178.2(5) . . . . ?
C13 O1 B1 C14 -63.6(6) . . . . ?
C13 O1 B1 C26 60.1(6) . . . . ?
B1 O1 C13 O2 179.2(6) . . . . ?
O1 B1 C14 C15 164.7(4) . . . . ?
C20 B1 C14 C15 -82.0(6) . . . . ?
C26 B1 C14 C15 42.9(6) . . . . ?
O1 B1 C14 C19 -19.0(6) . . . . ?
C20 B1 C14 C19 94.3(6) . . . . ?
C26 B1 C14 C19 -140.8(5) . . . . ?
C19 C14 C15 C16 0.0(7) . . . . ?
B1 C14 C15 C16 176.6(5) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 C19 -0.3(8) . . . . ?
C17 C18 C19 C14 0.4(8) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
B1 C14 C19 C18 -176.8(5) . . . . ?
O1 B1 C20 C25 -2.6(6) . . . . ?
C14 B1 C20 C25 -119.2(5) . . . . ?
C26 B1 C20 C25 114.8(5) . . . . ?
O1 B1 C20 C21 179.9(4) . . . . ?
C14 B1 C20 C21 63.3(6) . . . . ?
C26 B1 C20 C21 -62.8(6) . . . . ?
C25 C20 C21 C22 -1.1(7) . . . . ?
B1 C20 C21 C22 176.6(5) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
B1 C20 C25 C24 -177.8(5) . . . . ?
C23 C24 C25 C20 1.4(8) . . . . ?
O1 B1 C26 C31 86.2(5) . . . . ?
C20 B1 C26 C31 -27.5(6) . . . . ?
C14 B1 C26 C31 -152.5(5) . . . . ?
O1 B1 C26 C27 -94.5(5) . . . . ?
C20 B1 C26 C27 151.8(5) . . . . ?
C14 B1 C26 C27 26.8(7) . . . . ?
C31 C26 C27 C28 -0.4(7) . . . . ?
B1 C26 C27 C28 -179.7(5) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C27 C28 C29 C30 -0.6(8) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C27 C26 C31 C30 1.2(8) . . . . ?
B1 C26 C31 C30 -179.4(5) . . . . ?
C29 C30 C31 C26 -1.7(9) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4



#==END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf and pentane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1539862'
_audit_update_record             
;
2017-03-23 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 I N4 Zn, C18 H16 B, C4 H8 O'
_chemical_formula_sum            'C34 H52 B I N4 O Zn'
_chemical_formula_weight         735.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.619(5)
_cell_length_b                   9.831(3)
_cell_length_c                   21.995(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.977(5)
_cell_angle_gamma                90
_cell_volume                     3487.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2033
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.621
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5373
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31105
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7201
_reflns_number_gt                4782
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?
_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7201
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19339(3) 0.56978(5) 0.09788(2) 0.01851(13) Uani 1 1 d . . . . .
I1 I 0.09041(2) 0.73831(3) 0.03222(2) 0.02817(10) Uani 1 1 d . . . . .
N1 N 0.2466(3) 0.6474(5) 0.19072(16) 0.0373(11) Uani 1 1 d . . . . .
N2 N 0.3175(2) 0.6179(4) 0.08608(17) 0.0321(10) Uani 1 1 d . . . . .
N3 N 0.2085(2) 0.3894(4) 0.04625(18) 0.0361(11) Uani 1 1 d . . . . .
N4 N 0.1349(3) 0.4287(5) 0.15113(19) 0.0414(11) Uani 1 1 d . . . . .
C1A C 0.3378(4) 0.6956(8) 0.1909(3) 0.0298(18) Uiso 0.701(6) 1 d . . P A 1
H1A1 H 0.3369 0.7916 0.1772 0.036 Uiso 0.701(6) 1 calc R U P A 1
H1A2 H 0.3737 0.6892 0.2339 0.036 Uiso 0.701(6) 1 calc R U P A 1
C2A C 0.3717(5) 0.6068(9) 0.1473(3) 0.0310(19) Uiso 0.701(6) 1 d . . P A 1
H2A1 H 0.4283 0.6367 0.1464 0.037 Uiso 0.701(6) 1 calc R U P A 1
H2A2 H 0.3746 0.5111 0.1617 0.037 Uiso 0.701(6) 1 calc R U P A 1
C3A C 0.3371(5) 0.4993(7) 0.0443(4) 0.0296(18) Uiso 0.701(6) 1 d . . P A 1
H3A1 H 0.3174 0.5242 -0.0005 0.035 Uiso 0.701(6) 1 calc R U P A 1
H3A2 H 0.3978 0.4853 0.0533 0.035 Uiso 0.701(6) 1 calc R U P A 1
C4A C 0.2952(4) 0.3671(7) 0.0567(3) 0.0341(19) Uiso 0.701(6) 1 d . . P A 1
H4A1 H 0.3060 0.2947 0.0284 0.041 Uiso 0.701(6) 1 calc R U P A 1
H4A2 H 0.3181 0.3374 0.1005 0.041 Uiso 0.701(6) 1 calc R U P A 1
C5A C 0.1707(5) 0.2696(7) 0.0788(3) 0.0303(17) Uiso 0.701(6) 1 d . . P A 1
H5A1 H 0.1123 0.2545 0.0559 0.036 Uiso 0.701(6) 1 calc R U P A 1
H5A2 H 0.2019 0.1850 0.0762 0.036 Uiso 0.701(6) 1 calc R U P A 1
C6A C 0.1737(5) 0.2998(7) 0.1480(3) 0.0324(19) Uiso 0.701(6) 1 d . . P A 1
H6A1 H 0.1442 0.2277 0.1654 0.039 Uiso 0.701(6) 1 calc R U P A 1
H6A2 H 0.2320 0.3023 0.1728 0.039 Uiso 0.701(6) 1 calc R U P A 1
C7A C 0.1622(4) 0.4830(8) 0.2212(3) 0.0266(18) Uiso 0.701(6) 1 d . . P A 1
H7A1 H 0.1222 0.5527 0.2278 0.032 Uiso 0.701(6) 1 calc R U P A 1
H7A2 H 0.1612 0.4070 0.2505 0.032 Uiso 0.701(6) 1 calc R U P A 1
C8A C 0.2484(5) 0.5442(7) 0.2352(3) 0.0227(16) Uiso 0.701(6) 1 d . . P A 1
H8A1 H 0.2632 0.5823 0.2781 0.027 Uiso 0.701(6) 1 calc R U P A 1
H8A2 H 0.2898 0.4740 0.2318 0.027 Uiso 0.701(6) 1 calc R U P A 1
C1B C 0.3291(10) 0.6045(18) 0.2065(7) 0.028(4) Uiso 0.299(6) 1 d . . P A 2
H1B1 H 0.3332 0.5042 0.2043 0.033 Uiso 0.299(6) 1 calc R U P A 2
H1B2 H 0.3579 0.6354 0.2491 0.033 Uiso 0.299(6) 1 calc R U P A 2
C2B C 0.3655(12) 0.675(2) 0.1552(8) 0.038(5) Uiso 0.299(6) 1 d . . P A 2
H2B1 H 0.4256 0.6556 0.1629 0.046 Uiso 0.299(6) 1 calc R U P A 2
H2B2 H 0.3582 0.7749 0.1569 0.046 Uiso 0.299(6) 1 calc R U P A 2
C3B C 0.3578(11) 0.5070(18) 0.0752(9) 0.034(5) Uiso 0.299(6) 1 d . . P A 2
H3B1 H 0.3706 0.4461 0.1121 0.041 Uiso 0.299(6) 1 calc R U P A 2
H3B2 H 0.4099 0.5307 0.0633 0.041 Uiso 0.299(6) 1 calc R U P A 2
C4B C 0.2943(11) 0.4420(19) 0.0200(8) 0.036(5) Uiso 0.299(6) 1 d . . P A 2
H4B1 H 0.3196 0.3631 0.0036 0.043 Uiso 0.299(6) 1 calc R U P A 2
H4B2 H 0.2771 0.5090 -0.0143 0.043 Uiso 0.299(6) 1 calc R U P A 2
C5B C 0.2263(13) 0.278(2) 0.0753(9) 0.047(5) Uiso 0.299(6) 1 d . . P A 2
H5B1 H 0.2775 0.2828 0.1094 0.056 Uiso 0.299(6) 1 calc R U P A 2
H5B2 H 0.2295 0.2004 0.0471 0.056 Uiso 0.299(6) 1 calc R U P A 2
C6B C 0.1397(11) 0.2757(18) 0.1018(9) 0.037(5) Uiso 0.299(6) 1 d . . P A 2
H6B1 H 0.1386 0.1924 0.1268 0.045 Uiso 0.299(6) 1 calc R U P A 2
H6B2 H 0.0905 0.2742 0.0658 0.045 Uiso 0.299(6) 1 calc R U P A 2
C7B C 0.1811(12) 0.392(2) 0.2021(8) 0.047(5) Uiso 0.299(6) 1 d . . P A 2
H7B1 H 0.2311 0.3441 0.1962 0.057 Uiso 0.299(6) 1 calc R U P A 2
H7B2 H 0.1516 0.3329 0.2262 0.057 Uiso 0.299(6) 1 calc R U P A 2
C8B C 0.2016(13) 0.5260(16) 0.2323(7) 0.024(4) Uiso 0.299(6) 1 d . . P A 2
H8B1 H 0.2402 0.5115 0.2737 0.029 Uiso 0.299(6) 1 calc R U P A 2
H8B2 H 0.1501 0.5656 0.2398 0.029 Uiso 0.299(6) 1 calc R U P A 2
C9 C 0.2071(3) 0.7739(5) 0.2041(2) 0.0369(13) Uani 1 1 d . . . . .
H9A H 0.1492 0.7557 0.2043 0.055 Uiso 1 1 calc R U . . .
H9B H 0.2091 0.8415 0.1718 0.055 Uiso 1 1 calc R U . . .
H9C H 0.2366 0.8089 0.2452 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3236(3) 0.7435(5) 0.0517(2) 0.0338(12) Uani 1 1 d . . . . .
H10A H 0.3025 0.8198 0.0720 0.051 Uiso 1 1 calc R U . . .
H10B H 0.2907 0.7346 0.0085 0.051 Uiso 1 1 calc R U . . .
H10C H 0.3817 0.7602 0.0517 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1595(3) 0.3896(5) -0.0188(2) 0.0398(13) Uani 1 1 d . . . . .
H11A H 0.1727 0.4711 -0.0402 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1003 0.3897 -0.0194 0.060 Uiso 1 1 calc R U . . .
H11C H 0.1726 0.3083 -0.0403 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0446(3) 0.4310(5) 0.1355(2) 0.0343(12) Uani 1 1 d . . . . .
H12A H 0.0235 0.4067 0.0913 0.051 Uiso 1 1 calc R U . . .
H12B H 0.0254 0.5225 0.1428 0.051 Uiso 1 1 calc R U . . .
H12C H 0.0243 0.3655 0.1618 0.051 Uiso 1 1 calc R U . . .
B1 B 0.3112(3) 0.1660(6) 0.3307(2) 0.0214(12) Uani 1 1 d . . . . .
H1 H 0.246(3) 0.226(4) 0.3105(18) 0.026 Uiso 1 1 d . U . . .
C13 C 0.2909(3) 0.0081(4) 0.34428(17) 0.0183(10) Uani 1 1 d . . . . .
C14 C 0.3504(3) -0.0953(4) 0.35699(17) 0.0192(10) Uani 1 1 d . . . . .
H14 H 0.4051 -0.0752 0.3538 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3333(3) -0.2251(5) 0.37396(17) 0.0233(11) Uani 1 1 d . . . . .
H15 H 0.3760 -0.2916 0.3826 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2541(3) -0.2589(5) 0.37854(18) 0.0279(11) Uani 1 1 d . . . . .
H16 H 0.2420 -0.3481 0.3904 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1931(3) -0.1609(5) 0.3656(2) 0.0300(12) Uani 1 1 d . . . . .
H17 H 0.1384 -0.1825 0.3684 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2111(3) -0.0311(5) 0.34843(18) 0.0260(11) Uani 1 1 d . . . . .
H18 H 0.1678 0.0343 0.3391 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3543(3) 0.2433(5) 0.39606(18) 0.0225(10) Uani 1 1 d . . . . .
C20 C 0.4256(3) 0.1934(5) 0.4379(2) 0.0308(12) Uani 1 1 d . . . . .
H20 H 0.4490 0.1106 0.4280 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4635(3) 0.2589(5) 0.4931(2) 0.0335(12) Uani 1 1 d . . . . .
H21 H 0.5116 0.2210 0.5202 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4312(4) 0.3788(6) 0.5087(2) 0.0394(14) Uani 1 1 d . . . . .
H22 H 0.4573 0.4248 0.5463 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3607(4) 0.4322(5) 0.4694(2) 0.0478(16) Uani 1 1 d . . . . .
H23 H 0.3378 0.5150 0.4799 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3228(3) 0.3636(5) 0.4138(2) 0.0356(13) Uani 1 1 d . . . . .
H24 H 0.2739 0.4009 0.3875 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3675(3) 0.1817(5) 0.27928(18) 0.0193(10) Uani 1 1 d . . . . .
C26 C 0.3581(3) 0.0936(5) 0.22785(18) 0.0270(11) Uani 1 1 d . . . . .
H26 H 0.3203 0.0199 0.2245 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4010(3) 0.1089(5) 0.18214(19) 0.0284(11) Uani 1 1 d . . . . .
H27 H 0.3931 0.0457 0.1485 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4555(3) 0.2159(5) 0.1850(2) 0.0292(12) Uani 1 1 d . . . . .
H28 H 0.4848 0.2275 0.1532 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4670(3) 0.3059(5) 0.23445(19) 0.0273(11) Uani 1 1 d . . . . .
H29 H 0.5044 0.3798 0.2369 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4239(3) 0.2885(5) 0.28045(19) 0.0237(11) Uani 1 1 d . . . . .
H30 H 0.4329 0.3515 0.3142 0.028 Uiso 1 1 calc R U . . .
O1 O -0.0003(3) 0.8755(4) 0.21550(17) 0.0617(12) Uani 1 1 d . . . . .
C31 C -0.0562(4) 0.8254(6) 0.1594(2) 0.0425(14) Uani 1 1 d . . . . .
H31A H -0.1068 0.7871 0.1692 0.051 Uiso 1 1 calc R U . . .
H31B H -0.0292 0.7535 0.1398 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0775(4) 0.9442(6) 0.1168(3) 0.0540(16) Uani 1 1 d . . . . .
H32A H -0.1270 0.9923 0.1235 0.065 Uiso 1 1 calc R U . . .
H32B H -0.0880 0.9161 0.0724 0.065 Uiso 1 1 calc R U . . .
C33 C -0.0007(4) 1.0329(6) 0.1353(2) 0.0513(16) Uani 1 1 d . . . . .
H33A H 0.0422 1.0039 0.1136 0.062 Uiso 1 1 calc R U . . .
H33B H -0.0143 1.1298 0.1258 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0270(4) 1.0101(6) 0.2034(2) 0.0530(16) Uani 1 1 d . . . . .
H34A H 0.0881 1.0167 0.2172 0.064 Uiso 1 1 calc R U . . .
H34B H 0.0024 1.0791 0.2263 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.153(4) . ?
Zn1 N1 2.159(4) . ?
Zn1 N4 2.189(4) . ?
Zn1 N2 2.191(4) . ?
Zn1 I1 2.5624(7) . ?
N1 C1B 1.396(16) . ?
N1 C8A 1.405(7) . ?
N1 C9 1.469(6) . ?
N1 C1A 1.587(8) . ?
N1 C8B 1.775(17) . ?
N2 C3B 1.332(17) . ?
N2 C2A 1.432(7) . ?
N2 C10 1.464(6) . ?
N2 C3A 1.568(8) . ?
N2 C2B 1.637(19) . ?
N3 C5B 1.270(19) . ?
N3 C4A 1.421(8) . ?
N3 C11 1.465(6) . ?
N3 C5A 1.585(8) . ?
N3 C4B 1.742(17) . ?
N4 C7B 1.251(18) . ?
N4 C6A 1.432(8) . ?
N4 C12 1.455(6) . ?
N4 C7A 1.589(8) . ?
N4 C6B 1.867(18) . ?
C1A C2A 1.505(10) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.529(10) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.539(9) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.515(9) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C1B C2B 1.57(2) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.54(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.68(3) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.48(2) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 C19 1.631(6) . ?
B1 C13 1.631(7) . ?
B1 C25 1.640(6) . ?
B1 H1 1.21(4) . ?
C13 C14 1.399(6) . ?
C13 C18 1.405(6) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(6) . ?
C19 C20 1.402(6) . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.403(6) . ?
C25 C30 1.404(6) . ?
C26 C27 1.374(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
O1 C31 1.441(6) . ?
O1 C34 1.445(7) . ?
C31 C32 1.486(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.472(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N1 135.79(16) . . ?
N3 Zn1 N4 83.32(17) . . ?
N1 Zn1 N4 81.46(17) . . ?
N3 Zn1 N2 83.27(16) . . ?
N1 Zn1 N2 81.57(15) . . ?
N4 Zn1 N2 138.82(15) . . ?
N3 Zn1 I1 112.48(11) . . ?
N1 Zn1 I1 111.69(12) . . ?
N4 Zn1 I1 112.87(11) . . ?
N2 Zn1 I1 108.25(10) . . ?
C1B N1 C9 131.8(8) . . ?
C8A N1 C9 114.0(4) . . ?
C8A N1 C1A 110.7(5) . . ?
C9 N1 C1A 102.7(4) . . ?
C1B N1 C8B 100.3(9) . . ?
C9 N1 C8B 101.6(6) . . ?
C1B N1 Zn1 106.4(7) . . ?
C8A N1 Zn1 109.7(4) . . ?
C9 N1 Zn1 112.8(3) . . ?
C1A N1 Zn1 106.3(3) . . ?
C8B N1 Zn1 97.0(6) . . ?
C3B N2 C10 119.8(9) . . ?
C2A N2 C10 116.3(5) . . ?
C2A N2 C3A 108.7(5) . . ?
C10 N2 C3A 105.9(4) . . ?
C3B N2 C2B 107.1(11) . . ?
C10 N2 C2B 96.3(8) . . ?
C3B N2 Zn1 111.9(8) . . ?
C2A N2 Zn1 105.6(4) . . ?
C10 N2 Zn1 115.4(3) . . ?
C3A N2 Zn1 104.1(3) . . ?
C2B N2 Zn1 103.1(7) . . ?
C5B N3 C11 120.0(10) . . ?
C4A N3 C11 117.5(4) . . ?
C4A N3 C5A 108.1(5) . . ?
C11 N3 C5A 104.8(4) . . ?
C5B N3 C4B 108.3(11) . . ?
C11 N3 C4B 89.0(6) . . ?
C5B N3 Zn1 119.3(9) . . ?
C4A N3 Zn1 106.5(4) . . ?
C11 N3 Zn1 113.9(3) . . ?
C5A N3 Zn1 105.3(3) . . ?
C4B N3 Zn1 98.0(6) . . ?
C7B N4 C12 126.3(10) . . ?
C6A N4 C12 117.0(5) . . ?
C6A N4 C7A 108.5(5) . . ?
C12 N4 C7A 105.1(4) . . ?
C7B N4 C6B 100.6(11) . . ?
C12 N4 C6B 93.5(6) . . ?
C7B N4 Zn1 114.1(9) . . ?
C6A N4 Zn1 105.8(4) . . ?
C12 N4 Zn1 115.4(3) . . ?
C7A N4 Zn1 104.2(3) . . ?
C6B N4 Zn1 96.5(6) . . ?
C2A C1A N1 109.2(5) . . ?
C2A C1A H1A1 109.8 . . ?
N1 C1A H1A1 109.8 . . ?
C2A C1A H1A2 109.8 . . ?
N1 C1A H1A2 109.8 . . ?
H1A1 C1A H1A2 108.3 . . ?
N2 C2A C1A 107.9(6) . . ?
N2 C2A H2A1 110.1 . . ?
C1A C2A H2A1 110.1 . . ?
N2 C2A H2A2 110.1 . . ?
C1A C2A H2A2 110.1 . . ?
H2A1 C2A H2A2 108.4 . . ?
C4A C3A N2 111.1(5) . . ?
C4A C3A H3A1 109.4 . . ?
N2 C3A H3A1 109.4 . . ?
C4A C3A H3A2 109.4 . . ?
N2 C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
N3 C4A C3A 109.1(6) . . ?
N3 C4A H4A1 109.9 . . ?
C3A C4A H4A1 109.9 . . ?
N3 C4A H4A2 109.9 . . ?
C3A C4A H4A2 109.9 . . ?
H4A1 C4A H4A2 108.3 . . ?
C6A C5A N3 112.5(5) . . ?
C6A C5A H5A1 109.1 . . ?
N3 C5A H5A1 109.1 . . ?
C6A C5A H5A2 109.1 . . ?
N3 C5A H5A2 109.1 . . ?
H5A1 C5A H5A2 107.8 . . ?
N4 C6A C5A 108.1(6) . . ?
N4 C6A H6A1 110.1 . . ?
C5A C6A H6A1 110.1 . . ?
N4 C6A H6A2 110.1 . . ?
C5A C6A H6A2 110.1 . . ?
H6A1 C6A H6A2 108.4 . . ?
C8A C7A N4 111.5(5) . . ?
C8A C7A H7A1 109.3 . . ?
N4 C7A H7A1 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
N4 C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108.0 . . ?
N1 C8A C7A 106.6(5) . . ?
N1 C8A H8A1 110.4 . . ?
C7A C8A H8A1 110.4 . . ?
N1 C8A H8A2 110.4 . . ?
C7A C8A H8A2 110.4 . . ?
H8A1 C8A H8A2 108.6 . . ?
N1 C1B C2B 102.3(13) . . ?
N1 C1B H1B1 111.3 . . ?
C2B C1B H1B1 111.3 . . ?
N1 C1B H1B2 111.3 . . ?
C2B C1B H1B2 111.3 . . ?
H1B1 C1B H1B2 109.2 . . ?
C1B C2B N2 109.3(13) . . ?
C1B C2B H2B1 109.8 . . ?
N2 C2B H2B1 109.8 . . ?
C1B C2B H2B2 109.8 . . ?
N2 C2B H2B2 109.8 . . ?
H2B1 C2B H2B2 108.3 . . ?
N2 C3B C4B 101.7(14) . . ?
N2 C3B H3B1 111.4 . . ?
C4B C3B H3B1 111.4 . . ?
N2 C3B H3B2 111.4 . . ?
C4B C3B H3B2 111.4 . . ?
H3B1 C3B H3B2 109.3 . . ?
C3B C4B N3 108.7(11) . . ?
C3B C4B H4B1 109.9 . . ?
N3 C4B H4B1 109.9 . . ?
C3B C4B H4B2 109.9 . . ?
N3 C4B H4B2 109.9 . . ?
H4B1 C4B H4B2 108.3 . . ?
N3 C5B C6B 93.9(14) . . ?
N3 C5B H5B1 112.9 . . ?
C6B C5B H5B1 112.9 . . ?
N3 C5B H5B2 112.9 . . ?
C6B C5B H5B2 112.9 . . ?
H5B1 C5B H5B2 110.4 . . ?
C5B C6B N4 110.7(12) . . ?
C5B C6B H6B1 109.5 . . ?
N4 C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
N4 C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 108.1 . . ?
N4 C7B C8B 99.6(15) . . ?
N4 C7B H7B1 111.8 . . ?
C8B C7B H7B1 111.8 . . ?
N4 C7B H7B2 111.8 . . ?
C8B C7B H7B2 111.8 . . ?
H7B1 C7B H7B2 109.6 . . ?
C7B C8B N1 116.7(12) . . ?
C7B C8B H8B1 108.1 . . ?
N1 C8B H8B1 108.1 . . ?
C7B C8B H8B2 108.1 . . ?
N1 C8B H8B2 108.1 . . ?
H8B1 C8B H8B2 107.3 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 B1 C13 110.4(3) . . ?
C19 B1 C25 111.2(4) . . ?
C13 B1 C25 113.2(4) . . ?
C19 B1 H1 105.1(19) . . ?
C13 B1 H1 109(2) . . ?
C25 B1 H1 107.8(19) . . ?
C14 C13 C18 114.9(4) . . ?
C14 C13 B1 124.1(4) . . ?
C18 C13 B1 120.8(4) . . ?
C15 C14 C13 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 122.7(5) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C24 C19 C20 115.4(4) . . ?
C24 C19 B1 122.0(4) . . ?
C20 C19 B1 122.5(4) . . ?
C21 C20 C19 123.1(5) . . ?
C21 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 122.3(5) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C30 114.9(4) . . ?
C26 C25 B1 121.8(4) . . ?
C30 C25 B1 123.2(4) . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C25 C30 H30 118.7 . . ?
C31 O1 C34 108.7(4) . . ?
O1 C31 C32 106.1(4) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 103.0(5) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C32 102.8(5) . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O1 C34 C33 107.0(4) . . ?
O1 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O1 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B N1 C1A C2A 64.1(11) . . . . ?
C8A N1 C1A C2A 87.4(6) . . . . ?
C9 N1 C1A C2A -150.5(5) . . . . ?
C8B N1 C1A C2A 87.4(10) . . . . ?
Zn1 N1 C1A C2A -31.8(6) . . . . ?
C3B N2 C2A C1A -164.7(10) . . . . ?
C10 N2 C2A C1A 75.6(7) . . . . ?
C3A N2 C2A C1A -165.0(6) . . . . ?
C2B N2 C2A C1A 33.9(17) . . . . ?
Zn1 N2 C2A C1A -53.8(7) . . . . ?
N1 C1A C2A N2 58.8(8) . . . . ?
C3B N2 C3A C4A 80(2) . . . . ?
C2A N2 C3A C4A 81.0(7) . . . . ?
C10 N2 C3A C4A -153.3(6) . . . . ?
C2B N2 C3A C4A 92.0(12) . . . . ?
Zn1 N2 C3A C4A -31.2(6) . . . . ?
C5B N3 C4A C3A -166.0(11) . . . . ?
C11 N3 C4A C3A 79.2(7) . . . . ?
C5A N3 C4A C3A -162.7(5) . . . . ?
C4B N3 C4A C3A 32.1(10) . . . . ?
Zn1 N3 C4A C3A -49.9(6) . . . . ?
N2 C3A C4A N3 56.7(8) . . . . ?
C5B N3 C5A C6A 92.8(16) . . . . ?
C4A N3 C5A C6A 87.5(7) . . . . ?
C11 N3 C5A C6A -146.5(6) . . . . ?
C4B N3 C5A C6A 103.5(12) . . . . ?
Zn1 N3 C5A C6A -26.1(6) . . . . ?
C7B N4 C6A C5A -160.6(12) . . . . ?
C12 N4 C6A C5A 79.3(6) . . . . ?
C7A N4 C6A C5A -162.1(6) . . . . ?
C6B N4 C6A C5A 27.4(10) . . . . ?
Zn1 N4 C6A C5A -50.8(6) . . . . ?
N3 C5A C6A N4 53.6(8) . . . . ?
C7B N4 C7A C8A 76.8(14) . . . . ?
C6A N4 C7A C8A 78.9(7) . . . . ?
C12 N4 C7A C8A -155.2(5) . . . . ?
C6B N4 C7A C8A 87.7(12) . . . . ?
Zn1 N4 C7A C8A -33.4(6) . . . . ?
C1B N1 C8A C7A -152.6(9) . . . . ?
C9 N1 C8A C7A 77.7(6) . . . . ?
C1A N1 C8A C7A -167.0(5) . . . . ?
C8B N1 C8A C7A 13.0(13) . . . . ?
Zn1 N1 C8A C7A -50.0(6) . . . . ?
N4 C7A C8A N1 56.8(7) . . . . ?
C8A N1 C1B C2B 168.5(13) . . . . ?
C9 N1 C1B C2B -81.8(13) . . . . ?
C1A N1 C1B C2B -34.0(10) . . . . ?
C8B N1 C1B C2B 162.3(12) . . . . ?
Zn1 N1 C1B C2B 61.7(13) . . . . ?
N1 C1B C2B N2 -62.4(17) . . . . ?
C3B N2 C2B C1B -88.0(16) . . . . ?
C2A N2 C2B C1B -68.7(19) . . . . ?
C10 N2 C2B C1B 148.2(13) . . . . ?
C3A N2 C2B C1B -93.3(15) . . . . ?
Zn1 N2 C2B C1B 30.2(16) . . . . ?
C2A N2 C3B C4B 156.2(12) . . . . ?
C10 N2 C3B C4B -87.5(12) . . . . ?
C3A N2 C3B C4B -24.5(14) . . . . ?
C2B N2 C3B C4B 164.5(12) . . . . ?
Zn1 N2 C3B C4B 52.2(13) . . . . ?
N2 C3B C4B N3 -66.5(15) . . . . ?
C5B N3 C4B C3B -79.1(16) . . . . ?
C4A N3 C4B C3B -61.0(12) . . . . ?
C11 N3 C4B C3B 159.6(12) . . . . ?
C5A N3 C4B C3B -85.8(16) . . . . ?
Zn1 N3 C4B C3B 45.5(12) . . . . ?
C4A N3 C5B C6B 159.5(13) . . . . ?
C11 N3 C5B C6B -88.9(11) . . . . ?
C5A N3 C5B C6B -15.1(9) . . . . ?
C4B N3 C5B C6B 171.4(10) . . . . ?
Zn1 N3 C5B C6B 60.6(14) . . . . ?
N3 C5B C6B N4 -60.0(15) . . . . ?
C7B N4 C6B C5B -81.0(15) . . . . ?
C6A N4 C6B C5B -73.5(14) . . . . ?
C12 N4 C6B C5B 151.1(11) . . . . ?
C7A N4 C6B C5B -88.4(15) . . . . ?
Zn1 N4 C6B C5B 35.0(12) . . . . ?
C6A N4 C7B C8B 155.4(16) . . . . ?
C12 N4 C7B C8B -97.6(14) . . . . ?
C7A N4 C7B C8B -26.7(9) . . . . ?
C6B N4 C7B C8B 160.0(13) . . . . ?
Zn1 N4 C7B C8B 57.9(16) . . . . ?
N4 C7B C8B N1 -56.3(19) . . . . ?
C1B N1 C8B C7B -81.3(17) . . . . ?
C8A N1 C8B C7B -96(2) . . . . ?
C9 N1 C8B C7B 141.9(14) . . . . ?
C1A N1 C8B C7B -95.6(16) . . . . ?
Zn1 N1 C8B C7B 26.8(16) . . . . ?
C19 B1 C13 C14 -77.2(5) . . . . ?
C25 B1 C13 C14 48.1(5) . . . . ?
C19 B1 C13 C18 98.0(5) . . . . ?
C25 B1 C13 C18 -136.6(4) . . . . ?
C18 C13 C14 C15 -1.7(6) . . . . ?
B1 C13 C14 C15 173.8(4) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C14 C13 C18 C17 1.8(6) . . . . ?
B1 C13 C18 C17 -173.8(4) . . . . ?
C13 B1 C19 C24 -125.9(5) . . . . ?
C25 B1 C19 C24 107.6(5) . . . . ?
C13 B1 C19 C20 54.3(6) . . . . ?
C25 B1 C19 C20 -72.2(5) . . . . ?
C24 C19 C20 C21 -0.7(7) . . . . ?
B1 C19 C20 C21 179.1(4) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
C20 C21 C22 C23 0.7(7) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C20 C19 C24 C23 1.2(7) . . . . ?
B1 C19 C24 C23 -178.6(4) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C19 B1 C25 C26 160.6(4) . . . . ?
C13 B1 C25 C26 35.7(6) . . . . ?
C19 B1 C25 C30 -24.1(6) . . . . ?
C13 B1 C25 C30 -149.0(4) . . . . ?
C30 C25 C26 C27 0.5(7) . . . . ?
B1 C25 C26 C27 176.2(4) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C25 -0.2(7) . . . . ?
C26 C25 C30 C29 0.1(6) . . . . ?
B1 C25 C30 C29 -175.5(4) . . . . ?
C34 O1 C31 C32 -12.4(6) . . . . ?
O1 C31 C32 C33 29.4(6) . . . . ?
C31 C32 C33 C34 -35.0(6) . . . . ?
C31 O1 C34 C33 -10.4(6) . . . . ?
C32 C33 C34 O1 28.2(6) . . . . ?

_refine_diff_density_max         1.382
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf and pentane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
