# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1939693'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;Amherst College
United States of America
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-01-24T12:45:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C36 H57 Cl2 N5 O2 Zn2'
_chemical_formula_weight         793.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.90100(10)
_cell_length_b                   24.5866(2)
_cell_length_c                   26.0351(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7618.00(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25694
_cell_measurement_theta_min      3.942
_cell_measurement_theta_max      76.187

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             3344

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.8436
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.573

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0635369
_diffrn_orient_matrix_ub_12      0.0525303
_diffrn_orient_matrix_ub_13      0.0140351
_diffrn_orient_matrix_ub_21      -0.1079056
_diffrn_orient_matrix_ub_22      0.0233729
_diffrn_orient_matrix_ub_23      0.0241127
_diffrn_orient_matrix_ub_31      0.0328133
_diffrn_orient_matrix_ub_32      -0.0249156
_diffrn_orient_matrix_ub_33      0.0521774
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_number            50203
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         76.385
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             7927
_reflns_number_gt                7438
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+4.7578P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7927
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.52666(12) 0.38810(6) 0.59147(5) 0.0146(3) Uani 1 1 d . . . . .
C1A C 0.07620(17) 0.44053(9) 0.38990(10) 0.0449(5) Uani 1 1 d . . . . .
C2 C 0.46465(12) 0.39526(6) 0.63663(5) 0.0158(3) Uani 1 1 d . . . . .
C2A C 0.1022(2) 0.38369(10) 0.39248(12) 0.0578(7) Uani 1 1 d . . . . .
H2A1 H 0.109634 0.369092 0.357613 0.087 Uiso 1 1 calc R U . . .
H2A2 H 0.041796 0.364496 0.410508 0.087 Uiso 1 1 calc R U . . .
H2A3 H 0.173062 0.378609 0.411063 0.087 Uiso 1 1 calc R U . . .
C3 C 0.50585(12) 0.42917(6) 0.67548(5) 0.0167(3) Uani 1 1 d . . . . .
H3 H 0.462637 0.433435 0.705898 0.02 Uiso 1 1 calc R U . . .
C4 C 0.60733(12) 0.45687(6) 0.67148(5) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.66775(12) 0.44963(6) 0.62582(6) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.737023 0.468287 0.621557 0.02 Uiso 1 1 calc R U . . .
C6 C 0.62975(12) 0.41605(6) 0.58652(5) 0.0153(3) Uani 1 1 d . . . . .
C7 C 0.65560(13) 0.49169(6) 0.71522(6) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.76737(16) 0.46671(8) 0.73256(7) 0.0329(4) Uani 1 1 d . . . . .
H8A H 0.820121 0.466347 0.703658 0.049 Uiso 1 1 calc R U . . .
H8B H 0.754593 0.429403 0.744449 0.049 Uiso 1 1 calc R U . . .
H8C H 0.798845 0.488421 0.76066 0.049 Uiso 1 1 calc R U . . .
C9 C 0.67728(17) 0.54978(7) 0.69700(7) 0.0302(4) Uani 1 1 d . . . . .
H9A H 0.605406 0.568347 0.691527 0.045 Uiso 1 1 calc R U . . .
H9B H 0.71957 0.548938 0.664713 0.045 Uiso 1 1 calc R U . . .
H9C H 0.720792 0.56935 0.723078 0.045 Uiso 1 1 calc R U . . .
C10 C 0.57715(17) 0.49408(9) 0.76159(7) 0.0376(5) Uani 1 1 d . . . . .
H10A H 0.611456 0.516365 0.788572 0.056 Uiso 1 1 calc R U . . .
H10B H 0.564381 0.457204 0.774647 0.056 Uiso 1 1 calc R U . . .
H10C H 0.505263 0.510189 0.751316 0.056 Uiso 1 1 calc R U . . .
C11 C 0.70270(12) 0.40504(6) 0.54062(5) 0.0168(3) Uani 1 1 d . . . . .
H11A H 0.774479 0.424898 0.544816 0.02 Uiso 1 1 calc R U . . .
H11B H 0.72023 0.365694 0.53947 0.02 Uiso 1 1 calc R U . . .
C12 C 0.72513(12) 0.40312(6) 0.44816(5) 0.0176(3) Uani 1 1 d . . . . .
H12A H 0.715843 0.363386 0.443705 0.021 Uiso 1 1 calc R U . . .
H12B H 0.804107 0.40978 0.458306 0.021 Uiso 1 1 calc R U . . .
C13 C 0.70415(12) 0.43081(6) 0.39619(5) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.76202(13) 0.39640(6) 0.35464(6) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.843145 0.395555 0.361057 0.032 Uiso 1 1 calc R U . . .
H14B H 0.747681 0.412431 0.320807 0.032 Uiso 1 1 calc R U . . .
H14C H 0.73216 0.359268 0.355555 0.032 Uiso 1 1 calc R U . . .
C15 C 0.75722(14) 0.48796(6) 0.39552(6) 0.0236(3) Uani 1 1 d . . . . .
H15A H 0.728688 0.509116 0.424638 0.035 Uiso 1 1 calc R U . . .
H15B H 0.737639 0.506369 0.363361 0.035 Uiso 1 1 calc R U . . .
H15C H 0.839098 0.484746 0.398152 0.035 Uiso 1 1 calc R U . . .
C16 C 0.57856(12) 0.43942(6) 0.38462(6) 0.0175(3) Uani 1 1 d . . . . .
H16A H 0.554471 0.473588 0.401461 0.021 Uiso 1 1 calc R U . . .
H16B H 0.56994 0.444595 0.347119 0.021 Uiso 1 1 calc R U . . .
C17 C 0.51058(12) 0.34285(6) 0.37356(6) 0.0181(3) Uani 1 1 d . . . . .
H17A H 0.572672 0.32125 0.388526 0.022 Uiso 1 1 calc R U . . .
H17B H 0.52784 0.349363 0.33687 0.022 Uiso 1 1 calc R U . . .
C18 C 0.40191(12) 0.31166(6) 0.37812(6) 0.0171(3) Uani 1 1 d . . . . .
C19 C 0.34657(13) 0.29595(6) 0.33314(6) 0.0186(3) Uani 1 1 d . . . . .
H19 H 0.37783 0.306174 0.30098 0.022 Uiso 1 1 calc R U . . .
C20 C 0.24744(13) 0.26589(6) 0.33365(6) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.20412(12) 0.25275(6) 0.38184(6) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.13653 0.232278 0.383552 0.021 Uiso 1 1 calc R U . . .
C22 C 0.25558(12) 0.26832(6) 0.42755(5) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.35723(12) 0.29812(6) 0.42667(5) 0.0148(3) Uani 1 1 d . . . . .
C24 C 0.18876(14) 0.24662(7) 0.28438(6) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.23617(19) 0.27303(9) 0.23631(7) 0.0413(5) Uani 1 1 d . . . . .
H25A H 0.191198 0.262162 0.206495 0.062 Uiso 1 1 calc R U . . .
H25B H 0.314124 0.261282 0.231399 0.062 Uiso 1 1 calc R U . . .
H25C H 0.23379 0.312676 0.240016 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2044(3) 0.18509(9) 0.27989(9) 0.0648(9) Uani 1 1 d . . . . .
H26A H 0.164606 0.171794 0.249415 0.097 Uiso 1 1 calc R U . . .
H26B H 0.173925 0.167345 0.310591 0.097 Uiso 1 1 calc R U . . .
H26C H 0.284575 0.176685 0.276794 0.097 Uiso 1 1 calc R U . . .
C27 C 0.06386(19) 0.25925(17) 0.28638(9) 0.0760(11) Uani 1 1 d . . . . .
H27A H 0.053 0.298671 0.288859 0.114 Uiso 1 1 calc R U . . .
H27B H 0.030469 0.241539 0.31645 0.114 Uiso 1 1 calc R U . . .
H27C H 0.027555 0.245674 0.255121 0.114 Uiso 1 1 calc R U . . .
C28 C 0.19910(13) 0.25312(6) 0.47733(6) 0.0182(3) Uani 1 1 d . . . . .
H28A H 0.12334 0.238387 0.470042 0.022 Uiso 1 1 calc R U . . .
H28B H 0.243261 0.224335 0.494643 0.022 Uiso 1 1 calc R U . . .
C29 C 0.09276(13) 0.29527(6) 0.54760(6) 0.0202(3) Uani 1 1 d . . . . .
H29A H 0.106231 0.263561 0.570215 0.024 Uiso 1 1 calc R U . . .
H29B H 0.024134 0.287748 0.527313 0.024 Uiso 1 1 calc R U . . .
C30 C 0.07222(12) 0.34560(6) 0.58112(6) 0.0203(3) Uani 1 1 d . . . . .
C31 C 0.05986(14) 0.39695(7) 0.54809(7) 0.0283(4) Uani 1 1 d . . . . .
H31A H 0.037985 0.427625 0.569942 0.042 Uiso 1 1 calc R U . . .
H31B H 0.002027 0.390942 0.521899 0.042 Uiso 1 1 calc R U . . .
H31C H 0.131663 0.405061 0.531333 0.042 Uiso 1 1 calc R U . . .
C32 C -0.03792(14) 0.33635(8) 0.61064(7) 0.0292(4) Uani 1 1 d . . . . .
H32A H -0.030552 0.304054 0.63244 0.044 Uiso 1 1 calc R U . . .
H32B H -0.099524 0.330955 0.586191 0.044 Uiso 1 1 calc R U . . .
H32C H -0.053929 0.368152 0.632126 0.044 Uiso 1 1 calc R U . . .
C33 C 0.16404(13) 0.35191(7) 0.62172(6) 0.0218(3) Uani 1 1 d . . . . .
H33A H 0.141654 0.381536 0.645346 0.026 Uiso 1 1 calc R U . . .
H33B H 0.167177 0.31794 0.64209 0.026 Uiso 1 1 calc R U . . .
C34 C 0.35746(13) 0.36453(6) 0.64686(6) 0.0194(3) Uani 1 1 d . . . . .
H34A H 0.376494 0.326585 0.65615 0.023 Uiso 1 1 calc R U . . .
H34B H 0.319062 0.381181 0.676698 0.023 Uiso 1 1 calc R U . . .
N1 N 0.65076(10) 0.42124(5) 0.49076(5) 0.0143(2) Uani 1 1 d . . . . .
N1A N 0.05671(19) 0.48563(9) 0.38626(14) 0.0800(9) Uani 1 1 d . . . . .
N2 N 0.50128(10) 0.39563(5) 0.40086(5) 0.0154(2) Uani 1 1 d . . . . .
N3 N 0.18902(11) 0.30107(5) 0.51202(5) 0.0159(2) Uani 1 1 d . . . . .
N4 N 0.27860(10) 0.36378(5) 0.60258(5) 0.0158(2) Uani 1 1 d . . . . .
O1 O 0.49329(8) 0.35490(4) 0.55323(4) 0.01502(19) Uani 1 1 d . . . . .
O2 O 0.41056(8) 0.31258(4) 0.47019(4) 0.01483(19) Uani 1 1 d . . . . .
Cl1 Cl 0.33646(3) 0.44443(2) 0.48674(2) 0.02298(8) Uani 1 1 d . . . . .
Cl2 Cl 0.37837(4) 0.22916(2) 0.58496(2) 0.02751(9) Uani 1 1 d . . . . .
Zn01 Zn 0.48971(2) 0.38698(2) 0.48118(2) 0.01379(6) Uani 1 1 d . . . . .
Zn02 Zn 0.34893(2) 0.31013(2) 0.54622(2) 0.01397(6) Uani 1 1 d . . . . .
H101 H 0.4310(17) 0.4078(8) 0.3966(7) 0.019(4) Uiso 1 1 d . . . . .
H102 H 0.1767(16) 0.3286(8) 0.4938(8) 0.018(4) Uiso 1 1 d . . . . .
H103 H 0.2807(16) 0.3949(8) 0.5894(7) 0.019(5) Uiso 1 1 d . . . . .
H100 H 0.6466(15) 0.4561(8) 0.4905(7) 0.016(4) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.3474(17) . ?
C1 C2 1.399(2) . ?
C1 C6 1.412(2) . ?
C1A N1A 1.137(3) . ?
C1A C2A 1.433(3) . ?
C2 C3 1.400(2) . ?
C2 C34 1.506(2) . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C3 C4 1.390(2) . ?
C3 H3 0.95 . ?
C4 C5 1.401(2) . ?
C4 C7 1.5361(19) . ?
C5 C6 1.390(2) . ?
C5 H5 0.95 . ?
C6 C11 1.5019(19) . ?
C7 C9 1.527(2) . ?
C7 C10 1.527(2) . ?
C7 C8 1.533(2) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.4918(18) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N1 1.4873(18) . ?
C12 C13 1.5350(19) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.536(2) . ?
C13 C16 1.539(2) . ?
C13 C15 1.541(2) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N2 1.4777(18) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N2 1.4838(18) . ?
C17 C18 1.508(2) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.398(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.95 . ?
C20 C21 1.394(2) . ?
C20 C24 1.535(2) . ?
C21 C22 1.392(2) . ?
C21 H21 0.95 . ?
C22 C23 1.414(2) . ?
C22 C28 1.507(2) . ?
C23 O2 1.3466(17) . ?
C24 C25 1.519(2) . ?
C24 C27 1.519(3) . ?
C24 C26 1.529(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 N3 1.4900(18) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N3 1.4801(19) . ?
C29 C30 1.534(2) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C33 1.528(2) . ?
C30 C31 1.534(2) . ?
C30 C32 1.536(2) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 N4 1.4805(18) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 N4 1.4867(19) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
N1 Zn01 2.1085(12) . ?
N1 H100 0.86(2) . ?
N2 Zn01 2.1063(12) . ?
N2 H101 0.89(2) . ?
N3 Zn02 2.1129(13) . ?
N3 H102 0.84(2) . ?
N4 Zn02 2.1432(12) . ?
N4 H103 0.84(2) . ?
O1 Zn01 2.0353(10) . ?
O1 Zn02 2.0486(10) . ?
O2 Zn01 2.0772(10) . ?
O2 Zn02 2.1118(10) . ?
Cl1 Zn01 2.3114(4) . ?
Cl2 Zn02 2.2588(4) . ?
Zn01 Zn02 3.0405(3) . ?

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
O1 C1 C2 122.81(13) . . ?
O1 C1 C6 118.91(13) . . ?
C2 C1 C6 118.27(13) . . ?
N1A C1A C2A 177.8(3) . . ?
C1 C2 C3 119.84(13) . . ?
C1 C2 C34 122.14(13) . . ?
C3 C2 C34 117.88(13) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4 C3 C2 122.81(13) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.57(13) . . ?
C3 C4 C7 122.84(13) . . ?
C5 C4 C7 120.53(13) . . ?
C6 C5 C4 122.21(13) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 120.30(13) . . ?
C5 C6 C11 120.31(13) . . ?
C1 C6 C11 119.15(12) . . ?
C9 C7 C10 108.23(15) . . ?
C9 C7 C8 108.64(14) . . ?
C10 C7 C8 108.24(15) . . ?
C9 C7 C4 110.75(12) . . ?
C10 C7 C4 112.25(13) . . ?
C8 C7 C4 108.64(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C6 113.88(12) . . ?
N1 C11 H11A 108.8 . . ?
C6 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C6 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 115.33(12) . . ?
N1 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 107.66(12) . . ?
C12 C13 C16 113.04(11) . . ?
C14 C13 C16 111.92(12) . . ?
C12 C13 C15 110.35(12) . . ?
C14 C13 C15 108.09(12) . . ?
C16 C13 C15 105.69(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C13 116.63(12) . . ?
N2 C16 H16A 108.1 . . ?
C13 C16 H16A 108.1 . . ?
N2 C16 H16B 108.1 . . ?
C13 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
N2 C17 C18 110.06(12) . . ?
N2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C23 120.51(13) . . ?
C19 C18 C17 118.57(13) . . ?
C23 C18 C17 120.92(13) . . ?
C20 C19 C18 122.54(14) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 116.41(13) . . ?
C19 C20 C24 122.77(14) . . ?
C21 C20 C24 120.80(14) . . ?
C22 C21 C20 122.89(14) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 120.31(13) . . ?
C21 C22 C28 118.08(13) . . ?
C23 C22 C28 121.60(13) . . ?
O2 C23 C18 120.92(13) . . ?
O2 C23 C22 121.75(13) . . ?
C18 C23 C22 117.33(13) . . ?
C25 C24 C27 107.72(19) . . ?
C25 C24 C26 108.35(18) . . ?
C27 C24 C26 108.9(2) . . ?
C25 C24 C20 112.81(14) . . ?
C27 C24 C20 110.69(15) . . ?
C26 C24 C20 108.29(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 C22 111.15(11) . . ?
N3 C28 H28A 109.4 . . ?
C22 C28 H28A 109.4 . . ?
N3 C28 H28B 109.4 . . ?
C22 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
N3 C29 C30 113.68(12) . . ?
N3 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C33 C30 C29 111.19(13) . . ?
C33 C30 C31 111.89(13) . . ?
C29 C30 C31 111.11(13) . . ?
C33 C30 C32 106.20(13) . . ?
C29 C30 C32 107.53(12) . . ?
C31 C30 C32 108.68(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 116.46(12) . . ?
N4 C33 H33A 108.2 . . ?
C30 C33 H33A 108.2 . . ?
N4 C33 H33B 108.2 . . ?
C30 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
N4 C34 C2 113.81(12) . . ?
N4 C34 H34A 108.8 . . ?
C2 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
C2 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C12 N1 C11 108.81(11) . . ?
C12 N1 Zn01 109.45(9) . . ?
C11 N1 Zn01 111.90(9) . . ?
C12 N1 H100 109.1(13) . . ?
C11 N1 H100 107.2(12) . . ?
Zn01 N1 H100 110.2(12) . . ?
C16 N2 C17 116.98(11) . . ?
C16 N2 Zn01 113.48(9) . . ?
C17 N2 Zn01 113.08(9) . . ?
C16 N2 H101 107.6(12) . . ?
C17 N2 H101 107.6(12) . . ?
Zn01 N2 H101 95.5(13) . . ?
C29 N3 C28 111.44(11) . . ?
C29 N3 Zn02 116.33(9) . . ?
C28 N3 Zn02 105.45(9) . . ?
C29 N3 H102 107.2(13) . . ?
C28 N3 H102 108.0(13) . . ?
Zn02 N3 H102 108.1(13) . . ?
C33 N4 C34 108.83(11) . . ?
C33 N4 Zn02 117.95(9) . . ?
C34 N4 Zn02 106.97(9) . . ?
C33 N4 H103 110.2(13) . . ?
C34 N4 H103 106.6(13) . . ?
Zn02 N4 H103 105.7(13) . . ?
C1 O1 Zn01 116.91(8) . . ?
C1 O1 Zn02 129.67(9) . . ?
Zn01 O1 Zn02 96.24(4) . . ?
C23 O2 Zn01 124.20(9) . . ?
C23 O2 Zn02 128.14(9) . . ?
Zn01 O2 Zn02 93.07(4) . . ?
O1 Zn01 O2 78.18(4) . . ?
O1 Zn01 N2 162.32(5) . . ?
O2 Zn01 N2 88.97(4) . . ?
O1 Zn01 N1 91.53(4) . . ?
O2 Zn01 N1 141.29(4) . . ?
N2 Zn01 N1 91.01(5) . . ?
O1 Zn01 Cl1 101.28(3) . . ?
O2 Zn01 Cl1 100.90(3) . . ?
N2 Zn01 Cl1 92.98(4) . . ?
N1 Zn01 Cl1 117.75(4) . . ?
O1 Zn01 Zn02 42.05(3) . . ?
O2 Zn01 Zn02 43.91(3) . . ?
N2 Zn01 Zn02 130.68(3) . . ?
N1 Zn01 Zn02 133.10(3) . . ?
Cl1 Zn01 Zn02 84.844(11) . . ?
O1 Zn02 O2 77.10(4) . . ?
O1 Zn02 N3 148.16(5) . . ?
O2 Zn02 N3 85.45(4) . . ?
O1 Zn02 N4 86.33(4) . . ?
O2 Zn02 N4 139.44(4) . . ?
N3 Zn02 N4 90.09(5) . . ?
O1 Zn02 Cl2 107.69(3) . . ?
O2 Zn02 Cl2 112.94(3) . . ?
N3 Zn02 Cl2 103.59(4) . . ?
N4 Zn02 Cl2 107.30(4) . . ?
O1 Zn02 Zn01 41.72(3) . . ?
O2 Zn02 Zn01 43.01(3) . . ?
N3 Zn02 Zn01 109.09(3) . . ?
N4 Zn02 Zn01 102.36(3) . . ?
Cl2 Zn02 Zn01 135.305(14) . . ?


####################################################################### 
# 
# 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_099ckw18_sx
_database_code_depnum_ccdc_archive 'CCDC 1939697'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;Amherst College
United States of America
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_099ckw18_sx         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.905 Why?
RESPONSE: Completeness below 99% because the high angle was not collected.
;
_vrf_PLAT075_099ckw18_sx         
;
PROBLEM: Occupancy 1.244 Greater Than 1.0 for ...... ZN1
RESPONSE: This is a bimetallic species where Zn and adjacent
In atoms are in equilibrium and their occupancy is combined to 2.
;
_vrf_PLAT213_099ckw18_sx         
;
PROBLEM: Atom C4AB has ADP max/min Ratio ..... 5.3 prolat
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT415_099ckw18_sx         
;
PROBLEM: Short Inter D-H..H-X H6 ..H14A . 1.77 Ang.
RESPONSE: Solvent is highly disordered and dynamic
meaning short contacts should be expected.
;
_vrf_PLAT220_099ckw18_sx         
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.2 Ratio
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT234_099ckw18_sx         
;
PROBLEM: Large Hirshfeld Difference F1AA --C4BA . 0.26 Ang.
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT360_099ckw18_sx         
;
PROBLEM: Short C(sp3)-C(sp3) Bond C1S - C2S . 1.33 Ang.
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT410_099ckw18_sx         
;
PROBLEM: Short Intra H...H Contact H2SA ..H3SB . 1.89 Ang.
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT412_099ckw18_sx         
;
PROBLEM: Short Intra XH3 .. XHn H46 ..H7AE . 1.76 Ang.
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT911_099ckw18_sx         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 3332 Report
RESPONSE: This is due to the low completeness of the experiment.
;
# end Validation Reply Form

_audit_creation_date             2019-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.33(C41.86 H58 Cl2 F3 In0.91 N4 O4 Zn1.11), 0.33(C4 H8 O)'
_chemical_formula_sum            
'C15.31 H22.03 Cl0.67 F In0.29 N1.33 O1.67 Zn0.40'
_chemical_formula_weight         352.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.5908(2)
_cell_length_b                   22.9712(4)
_cell_length_c                   22.9922(4)
_cell_angle_alpha                87.3560(10)
_cell_angle_beta                 85.2920(10)
_cell_angle_gamma                86.2010(10)
_cell_volume                     9756.1(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    27014
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      75.4890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.093
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3292
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70907
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.136
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29681
_reflns_number_total             35146
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1887
_refine_ls_number_reflns         35146
_refine_ls_number_restraints     1627
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+13.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C121-C120 \\sim C121-C1A
 with sigma of 0.02
 C119-C120 \\sim C119-C1A
 with sigma of 0.02
 C120-C123 \\sim C1A-C1B
 with sigma of 0.02
 C123-F6 \\sim C1B-F6A
 with sigma of 0.02
 C123-F10 \\sim C1B-F0AA
 with sigma of 0.02
 C121-C123 \\sim C121-C1B
 with sigma of 0.04
 C119-C123 \\sim C119-C1B
 with sigma of 0.04
 C120-F6 \\sim C1A-F6A
 with sigma of 0.04
 C120-F10 \\sim C1A-F0AA
 with sigma of 0.04
 F6-F10 \\sim F6A-F0AA
 with sigma of 0.04
 C108-C8AA \\sim C108-C8AB
 with sigma of 0.02
 C9AA-C8AA \\sim C9AB-C8AB
 with sigma of 0.02
 C9AA-C0BA \\sim C9AB-C0BB
 with sigma of 0.02
 C8AA-C2BA \\sim C8AB-C2BB
 with sigma of 0.02
 C0BA-C1BA \\sim C0BB-C1BB
 with sigma of 0.02
 C2BA-C3BA \\sim C2BB-C3BB
 with sigma of 0.02
 C1BA-C3BA \\sim C1BB-C3BB
 with sigma of 0.02
 C1BA-C4BA \\sim C1BB-C4BB
 with sigma of 0.02
 F3-C4BA \\sim F3A-C4BB
 with sigma of 0.02
 F5-C4BA \\sim F5A-C4BB
 with sigma of 0.02
 F1AA-C4BA \\sim F1AB-C4BB
 with sigma of 0.02
 C108-C9AA \\sim C108-C9AB
 with sigma of 0.04
 C108-C2BA \\sim C108-C2BB
 with sigma of 0.04
 C9AA-C2BA \\sim C9AB-C2BB
 with sigma of 0.04
 C9AA-C1BA \\sim C9AB-C1BB
 with sigma of 0.04
 C8AA-C0BA \\sim C8AB-C0BB
 with sigma of 0.04
 C8AA-C3BA \\sim C8AB-C3BB
 with sigma of 0.04
 C0BA-C3BA \\sim C0BB-C3BB
 with sigma of 0.04
 C0BA-C4BA \\sim C0BB-C4BB
 with sigma of 0.04
 C2BA-C1BA \\sim C2BB-C1BB
 with sigma of 0.04
 C1BA-F3 \\sim C1BB-F3A
 with sigma of 0.04
 C1BA-F5 \\sim C1BB-F5A
 with sigma of 0.04
 C1BA-F1AA \\sim C1BB-F1AB
 with sigma of 0.04
 F3-F5 \\sim F3A-F5A
 with sigma of 0.04
 F3-F1AA \\sim F3A-F1AB
 with sigma of 0.04
 F5-F1AA \\sim F5A-F1AB
 with sigma of 0.04
 C3BA-C4BA \\sim C3BB-C4BB
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O5S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C2S)
\\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(O5S) = Uanis(C1S) = Uanis(C2S) = Uanis(C3S) = Uanis(C4S)
4. Others
 Sof(C4AB)=Sof(H4AD)=Sof(H4AE)=Sof(H4AF)=Sof(C2AB)=Sof(H2AD)=Sof(H2AE)=
 Sof(H2AF)=Sof(C3AB)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=1-FVAR(1)
 Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
 Sof(H12A)=Sof(H11A)=Sof(C1A)=Sof(C1B)=Sof(F0AA)=Sof(F10B)=Sof(F6A)=1-FVAR(2)
 Sof(H121)=Sof(H119)=Sof(C120)=Sof(C123)=Sof(F6)=Sof(F10)=Sof(F10A)=FVAR(2)
 Sof(C8AB)=Sof(C2BB)=Sof(H2BB)=Sof(C3BB)=Sof(H3BB)=Sof(C1BB)=Sof(C0BB)=
 Sof(H0BB)=Sof(C9AB)=Sof(H9AB)=Sof(C4BB)=Sof(F5A)=Sof(F1AB)=Sof(F3A)=1-FVAR(3)
 Sof(C9AA)=Sof(H9AA)=Sof(C8AA)=Sof(C0BA)=Sof(H0BA)=Sof(C2BA)=Sof(H2BA)=
 Sof(C1BA)=Sof(F3)=Sof(F5)=Sof(C3BA)=Sof(H3BA)=Sof(F1AA)=Sof(C4BA)=FVAR(3)
 Sof(C6AB)=Sof(H6AD)=Sof(H6AE)=Sof(H6AF)=Sof(C7AB)=Sof(H7AD)=Sof(H7AE)=
 Sof(H7AF)=Sof(C5AB)=Sof(H5AD)=Sof(H5AE)=Sof(H5AF)=1-FVAR(4)
 Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 N10(H10), N2(H2), N1(H1), N3(H3), N9(H9), N6(H6), N5(H5), N11(H11), N12(H12),
 N4(H4), N8(H8), N7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C77(H77A,H77B), C17(H17A,H17B), C10(H10A,H10B), C9(H9A,H9B),
 C74(H74A,H74B), C76(H76A,H76B), C84(H84A,H84B), C73(H73A,H73B), C44(H44A,H44B),
  C20(H20A,H20B), C41(H41A,H41B), C6(H6A,H6B), C40(H40A,H40B), C7(H7A,H7B),
 C21(H21A,H21B), C1AA(H1AA,H1AB), C87(H87A,H87B), C18(H18A,H18B), C52(H52A,
 H52B), C54(H54A,H54B), C55(H55A,H55B), C86(H86A,H86B), C51(H51A,H51B),
 C14S(H14A,H14B), C6S(H6SA,H6SB), C9S(H9SA,H9SB), C2S(H2SA,H2SB), C8S(H8SA,
 H8SB), C4S(H4SA,H4SB), C7S(H7SA,H7SB), C11S(H11B,H11C), C3S(H3SA,H3SB),
 C13S(H13A,H13B), C1S(H1SA,H1SB), C12S(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C71(H71), C106(H106), C14(H14), C4(H4A), C12(H12B), C81(H81),
 C103(H103), C79(H79), C69(H69), C36(H36), C3(H3A), C105(H105), C122(H122),
 C48(H48), C46(H46), C38(H38), C118(H118), C121(H121), C121(H12A), C119(H119),
 C119(H11A), C9AA(H9AA), C0BA(H0BA), C2BA(H2BA), C3BA(H3BA), C2BB(H2BB),
 C3BB(H3BB), C0BB(H0BB), C9AB(H9AB)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C92(H92A,H92B,H92C), C61(H61A,H61B,
 H61C), C93(H93A,H93B,H93C), C60(H60A,H60B,H60C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C99(H99A,H99B,H99C), C91(H91A,H91B,H91C), C89(H89A,H89B,H89C),
 C90(H90A,H90B,H90C), C98(H98A,H98B,H98C), C30(H30A,H30B,H30C), C66(H66A,H66B,
 H66C), C65(H65A,H65B,H65C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C97(H97A,H97B,H97C),
 C96(H96A,H96B,H96C), C95(H95A,H95B,H95C), C7AA(H7AA,H7AB,H7AC), C3AA(H3AA,H3AB,
 H3AC), C2AA(H2AA,H2AB,H2AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,H6AB,H6AC),
 C4AA(H4AA,H4AB,H4AC), C4AB(H4AD,H4AE,H4AF), C2AB(H2AD,H2AE,H2AF), C3AB(H3AD,
 H3AE,H3AF), C6AB(H6AD,H6AE,H6AF), C7AB(H7AD,H7AE,H7AF), C5AB(H5AD,H5AE,H5AF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
In6 In 0.78033(2) 0.55052(2) 0.25787(2) 0.02730(10) Uani 0.9105(15) 1 d . U . .
.
In4 In 0.56632(2) 0.28923(2) 0.26075(2) 0.03288(12) Uani 0.8430(15) 1 d . U . .
.
In2 In 0.26207(2) 0.27030(2) 0.48303(2) 0.03148(12) Uani 0.8217(15) 1 d . U . .
.
Zn1 Zn 0.23980(2) 0.15733(2) 0.56440(2) 0.02822(14) Uani 1.244(3) 1 d . U . . .
Zn3 Zn 0.46770(2) 0.26803(2) 0.15876(2) 0.03682(16) Uani 1.219(3) 1 d . U . . .
Zn5 Zn 0.92389(2) 0.47417(2) 0.22167(2) 0.03194(17) Uani 1.106(3) 1 d . U . . .
Cl07 Cl 0.67526(5) 0.49482(4) 0.24067(4) 0.0343(2) Uani 1 1 d . U . . .
Cl08 Cl 0.22771(5) 0.35739(4) 0.54070(4) 0.0358(2) Uani 1 1 d . U . . .
Cl09 Cl 0.50446(5) 0.26153(4) 0.35569(4) 0.0381(2) Uani 1 1 d . U . . .
Cl0A Cl 0.90283(5) 0.38449(4) 0.18198(5) 0.0437(2) Uani 1 1 d . U . . .
Cl0B Cl 0.18741(5) 0.17681(4) 0.66121(5) 0.0414(2) Uani 1 1 d . U . . .
Cl0C Cl 0.35629(6) 0.22661(5) 0.19546(6) 0.0513(3) Uani 1 1 d . U . . .
O5 O 0.47392(13) 0.33131(11) 0.22403(12) 0.0328(6) Uani 1 1 d . U . . .
O2 O 0.84075(13) 0.47790(10) 0.29339(11) 0.0281(5) Uani 1 1 d . U . . .
O9 O 0.17500(13) 0.22007(11) 0.51914(12) 0.0315(6) Uani 1 1 d . U . . .
O1 O 0.84451(13) 0.52795(11) 0.17927(12) 0.0315(6) Uani 1 1 d . U . . .
O6 O 0.53700(14) 0.21763(11) 0.21364(12) 0.0346(6) Uani 1 1 d . U . . .
O11 O 0.29918(15) 0.20286(11) 0.42003(13) 0.0361(6) Uani 1 1 d . U . . .
O10 O 0.31593(13) 0.22442(11) 0.55039(12) 0.0303(5) Uani 1 1 d . U . . .
O3 O 0.85882(13) 0.61117(11) 0.28318(12) 0.0327(6) Uani 1 1 d . U . . .
O7 O 0.63633(14) 0.32100(12) 0.18440(13) 0.0379(6) Uani 1 1 d . U . . .
O12 O 0.28994(16) 0.12198(11) 0.47602(13) 0.0379(6) Uani 1 1 d . U . . .
N10 N 0.36079(16) 0.30730(12) 0.44525(14) 0.0280(6) Uani 1 1 d . U . . .
H10 H 0.384418 0.280076 0.416995 0.034 Uiso 1 1 calc R . . . .
O4 O 0.96203(13) 0.55883(12) 0.25967(13) 0.0367(6) Uani 1 1 d . U . . .
O8 O 0.56640(14) 0.31053(13) 0.11150(13) 0.0398(7) Uani 1 1 d . U . . .
N2 N 0.73102(15) 0.57517(12) 0.34467(14) 0.0268(6) Uani 1 1 d . U . . .
H2 H 0.762860 0.601586 0.360788 0.032 Uiso 1 1 calc R . . . .
N1 N 0.73204(15) 0.62945(13) 0.21509(14) 0.0289(6) Uani 1 1 d . U . . .
H1 H 0.762992 0.661668 0.219301 0.035 Uiso 1 1 calc R . . . .
N3 N 0.99840(16) 0.43750(14) 0.28116(15) 0.0338(7) Uani 1 1 d . U . . .
H3 H 1.015036 0.469388 0.302479 0.041 Uiso 1 1 calc R . . . .
N9 N 0.19809(15) 0.30633(13) 0.41356(15) 0.0301(7) Uani 1 1 d . U . . .
H9 H 0.203191 0.279129 0.381664 0.036 Uiso 1 1 calc R . . . .
N6 N 0.66646(17) 0.24268(13) 0.28381(15) 0.0332(7) Uani 1 1 d . U . . .
H6 H 0.703864 0.250430 0.252354 0.040 Uiso 1 1 calc R . . . .
N5 N 0.59722(16) 0.37137(13) 0.29316(15) 0.0318(7) Uani 1 1 d . U . . .
H5 H 0.627639 0.390520 0.262123 0.038 Uiso 1 1 calc R . . . .
N11 N 0.32436(17) 0.09863(13) 0.59566(15) 0.0335(7) Uani 1 1 d . U . . .
H11 H 0.352867 0.082479 0.561709 0.040 Uiso 1 1 calc R . . . .
N12 N 0.16913(19) 0.08939(14) 0.55293(16) 0.0379(8) Uani 1 1 d . U . . .
H12 H 0.182233 0.072828 0.514695 0.046 Uiso 1 1 calc R . . . .
N4 N 1.00657(16) 0.49823(15) 0.15693(15) 0.0356(7) Uani 1 1 d . U . . .
H4 H 1.023586 0.535783 0.166691 0.043 Uiso 1 1 calc R . . . .
N8 N 0.41384(18) 0.33361(16) 0.10517(18) 0.0447(9) Uani 1 1 d . U . . .
H8 H 0.450755 0.356444 0.083578 0.054 Uiso 1 1 calc R . . . .
N7 N 0.4890(2) 0.20879(17) 0.09002(18) 0.0464(9) Uani 1 1 d . U . . .
H7 H 0.533660 0.219217 0.067428 0.056 Uiso 1 1 calc R . . . .
C43 C 0.6927(2) 0.25989(16) 0.33894(18) 0.0350(9) Uani 1 1 d . U . . .
H43A H 0.737128 0.236744 0.345405 0.042 Uiso 1 1 calc R . . . .
H43B H 0.657345 0.250014 0.370636 0.042 Uiso 1 1 calc R . . . .
C1 C 0.85858(19) 0.56662(17) 0.13395(17) 0.0302(8) Uani 1 1 d . U . . .
C77 C 0.40996(19) 0.31242(16) 0.49191(18) 0.0330(8) Uani 1 1 d . U . . .
H77A H 0.385695 0.337674 0.521057 0.040 Uiso 1 1 calc R . . . .
H77B H 0.452278 0.331530 0.475116 0.040 Uiso 1 1 calc R . . . .
C15 C 0.9096(2) 0.43160(16) 0.36761(18) 0.0333(8) Uani 1 1 d . U . . .
C16 C 0.85089(19) 0.46830(15) 0.35061(17) 0.0292(8) Uani 1 1 d . U . . .
C82 C 0.4187(2) 0.17178(17) 0.58815(18) 0.0348(8) Uani 1 1 d . U . . .
C13 C 0.8758(2) 0.44746(18) 0.4709(2) 0.0415(10) Uani 1 1 d . U . . .
C17 C 0.9591(2) 0.39848(17) 0.32366(19) 0.0367(9) Uani 1 1 d . U . . .
H17A H 0.993754 0.373562 0.344110 0.044 Uiso 1 1 calc R . . . .
H17B H 0.930721 0.373606 0.302794 0.044 Uiso 1 1 calc R . . . .
C101 C 0.96753(19) 0.64800(16) 0.30682(18) 0.0308(8) Uani 1 1 d . U . . .
C102 C 0.9338(2) 0.68615(17) 0.34662(19) 0.0375(9) Uani 1 1 d . U . . .
H102 H 0.884645 0.684254 0.357342 0.045 Uiso 1 1 calc R . . . .
C34 C 0.45930(19) 0.38909(16) 0.21819(19) 0.0352(9) Uani 1 1 d . U . . .
C42 C 0.7074(2) 0.32498(16) 0.34226(18) 0.0346(8) Uani 1 1 d . U . . .
C10 C 0.72904(19) 0.52159(15) 0.38325(17) 0.0309(8) Uani 1 1 d . U . . .
H10A H 0.701081 0.493776 0.365819 0.037 Uiso 1 1 calc R . . . .
H10B H 0.703691 0.531584 0.420370 0.037 Uiso 1 1 calc R . . . .
O10S O 0.7990(2) 0.74522(17) 0.1807(2) 0.0725(11) Uani 1 1 d . U . . .
C71 C 0.0323(2) 0.23842(18) 0.4182(2) 0.0385(9) Uani 1 1 d . U . . .
H71 H 0.016214 0.266027 0.390511 0.046 Uiso 1 1 calc R . . . .
C9 C 0.65801(18) 0.60500(15) 0.34490(17) 0.0290(8) Uani 1 1 d . U . . .
H9A H 0.642409 0.615132 0.384653 0.035 Uiso 1 1 calc R . . . .
H9B H 0.624962 0.577599 0.333153 0.035 Uiso 1 1 calc R . . . .
C72 C 0.09143(19) 0.25045(17) 0.44864(18) 0.0338(8) Uani 1 1 d . U . . .
C106 C 1.0411(2) 0.65152(18) 0.2909(2) 0.0410(10) Uani 1 1 d . U . . .
H106 H 1.064413 0.625615 0.264574 0.049 Uiso 1 1 calc R . . . .
C74 C 0.2183(2) 0.36444(16) 0.38965(19) 0.0337(8) Uani 1 1 d . U . . .
H74A H 0.207988 0.392286 0.420165 0.040 Uiso 1 1 calc R . . . .
H74B H 0.187642 0.376276 0.358454 0.040 Uiso 1 1 calc R . . . .
C8 C 0.65120(19) 0.66138(17) 0.30474(18) 0.0334(8) Uani 1 1 d . U . . .
C11 C 0.8019(2) 0.49200(16) 0.39494(18) 0.0318(8) Uani 1 1 d . U . . .
C14 C 0.9209(2) 0.42260(18) 0.42648(19) 0.0395(9) Uani 1 1 d . U . . .
H14 H 0.960707 0.398715 0.436561 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8078(2) 0.61266(17) 0.12138(17) 0.0328(8) Uani 1 1 d . U . . .
C2 C 0.9217(2) 0.55977(17) 0.09712(18) 0.0343(8) Uani 1 1 d . U . . .
C4 C 0.8243(2) 0.65220(18) 0.07497(18) 0.0367(9) Uani 1 1 d . U . . .
H4A H 0.790900 0.683036 0.067567 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5751(2) 0.68729(18) 0.31860(19) 0.0370(9) Uani 1 1 d . U . . .
H27A H 0.541044 0.659427 0.311106 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.567115 0.721994 0.294499 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.568825 0.696880 0.358971 0.056 Uiso 1 1 calc GR . . . .
C76 C 0.34946(19) 0.36521(15) 0.41444(18) 0.0304(8) Uani 1 1 d . U . . .
H76A H 0.396030 0.377178 0.397681 0.036 Uiso 1 1 calc R . . . .
H76B H 0.331435 0.393371 0.443152 0.036 Uiso 1 1 calc R . . . .
C84 C 0.3724(2) 0.13317(17) 0.62744(18) 0.0343(8) Uani 1 1 d . U . . .
H84A H 0.403411 0.106514 0.649645 0.041 Uiso 1 1 calc R . . . .
H84B H 0.342789 0.157132 0.654950 0.041 Uiso 1 1 calc R . . . .
C26 C 0.7057(2) 0.70443(17) 0.31761(19) 0.0376(9) Uani 1 1 d . U . . .
H26A H 0.700162 0.712597 0.358364 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.697622 0.739973 0.294779 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.753734 0.687986 0.307829 0.056 Uiso 1 1 calc GR . . . .
C67 C 0.11709(19) 0.20904(16) 0.48993(18) 0.0326(8) Uani 1 1 d . U . . .
C45 C 0.6433(2) 0.15490(17) 0.22822(19) 0.0402(9) Uani 1 1 d . U . . .
C73 C 0.12108(19) 0.30965(16) 0.43793(19) 0.0334(8) Uani 1 1 d . U . . .
H73A H 0.091994 0.332496 0.410924 0.040 Uiso 1 1 calc R . . . .
H73B H 0.117363 0.329631 0.474418 0.040 Uiso 1 1 calc R . . . .
C116 C 0.3092(2) 0.14934(16) 0.42990(19) 0.0336(8) Uani 1 1 d . U . . .
C12 C 0.8160(2) 0.48189(17) 0.45329(19) 0.0365(9) Uani 1 1 d . U . . .
H12B H 0.784169 0.498891 0.481887 0.044 Uiso 1 1 calc R . . . .
C83 C 0.38877(18) 0.21699(15) 0.55243(17) 0.0299(8) Uani 1 1 d . U . . .
C81 C 0.4936(2) 0.1645(2) 0.5900(2) 0.0444(11) Uani 1 1 d . U . . .
H81 H 0.512702 0.134112 0.613395 0.053 Uiso 1 1 calc R . . . .
C44 C 0.6551(2) 0.17881(16) 0.2859(2) 0.0400(9) Uani 1 1 d . U . . .
H44A H 0.613555 0.171428 0.312945 0.048 Uiso 1 1 calc R . . . .
H44B H 0.696969 0.157830 0.301186 0.048 Uiso 1 1 calc R . . . .
C20 C 1.0698(2) 0.45503(19) 0.15133(19) 0.0400(9) Uani 1 1 d . U . . .
H20A H 1.104622 0.469506 0.121298 0.048 Uiso 1 1 calc R . . . .
H20B H 1.053675 0.418829 0.138348 0.048 Uiso 1 1 calc R . . . .
C75 C 0.29744(19) 0.36813(15) 0.36585(18) 0.0317(8) Uani 1 1 d . U . . .
C108 C 0.6195(2) 0.33030(16) 0.13284(18) 0.0340(9) Uani 1 1 d D U . . .
C41 C 0.6381(2) 0.36475(16) 0.34636(18) 0.0338(8) Uani 1 1 d . U . . .
H41A H 0.606117 0.349864 0.378305 0.041 Uiso 1 1 calc R . . . .
H41B H 0.650416 0.403211 0.356395 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7331(2) 0.61772(17) 0.15197(18) 0.0339(8) Uani 1 1 d . U . . .
H6A H 0.704983 0.648982 0.132828 0.041 Uiso 1 1 calc R . . . .
H6B H 0.709806 0.581719 0.147915 0.041 Uiso 1 1 calc R . . . .
C103 C 0.9725(2) 0.72720(18) 0.3707(2) 0.0425(10) Uani 1 1 d . U . . .
H103 H 0.949441 0.752508 0.397781 0.051 Uiso 1 1 calc R . . . .
C68 C 0.0796(2) 0.15805(17) 0.50220(19) 0.0364(9) Uani 1 1 d . U . . .
C92 C 0.3183(2) 0.32138(17) 0.32020(18) 0.0348(8) Uani 1 1 d . U . . .
H92A H 0.313108 0.283233 0.338326 0.052 Uiso 1 1 calc GR . . . .
H92B H 0.367519 0.324876 0.305040 0.052 Uiso 1 1 calc GR . . . .
H92C H 0.287064 0.326987 0.288879 0.052 Uiso 1 1 calc GR . . . .
C70 C -0.0031(2) 0.18751(18) 0.4272(2) 0.0405(10) Uani 1 1 d . U . . .
C61 C 0.7428(2) 0.33094(18) 0.39910(19) 0.0404(9) Uani 1 1 d . U . . .
H61A H 0.711858 0.316597 0.431348 0.061 Uiso 1 1 calc GR . . . .
H61B H 0.750375 0.371292 0.404062 0.061 Uiso 1 1 calc GR . . . .
H61C H 0.788427 0.308694 0.397638 0.061 Uiso 1 1 calc GR . . . .
C93 C 0.3022(2) 0.42937(17) 0.3358(2) 0.0409(10) Uani 1 1 d . U . . .
H93A H 0.271595 0.432924 0.304033 0.061 Uiso 1 1 calc GR . . . .
H93B H 0.351247 0.434815 0.321246 0.061 Uiso 1 1 calc GR . . . .
H93C H 0.286627 0.458492 0.363600 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.5306(2) 0.40974(17) 0.3052(2) 0.0375(9) Uani 1 1 d . U . . .
H40A H 0.543911 0.444399 0.323262 0.045 Uiso 1 1 calc R . . . .
H40B H 0.498564 0.389401 0.333459 0.045 Uiso 1 1 calc R . . . .
C7 C 0.65744(19) 0.64720(16) 0.23933(17) 0.0310(8) Uani 1 1 d . U . . .
H7A H 0.626223 0.615982 0.234019 0.037 Uiso 1 1 calc R . . . .
H7B H 0.639828 0.681334 0.217052 0.037 Uiso 1 1 calc R . . . .
C50 C 0.5833(2) 0.17232(17) 0.19606(19) 0.0378(9) Uani 1 1 d . U . . .
C21 C 0.9726(2) 0.50603(19) 0.10079(18) 0.0389(9) Uani 1 1 d . U . . .
H21A H 0.946131 0.471948 0.095307 0.047 Uiso 1 1 calc R . . . .
H21B H 1.010328 0.508384 0.069191 0.047 Uiso 1 1 calc R . . . .
C78 C 0.43503(19) 0.25606(16) 0.52230(17) 0.0317(8) Uani 1 1 d . U . . .
C60 C 0.7588(2) 0.34407(17) 0.2904(2) 0.0402(10) Uani 1 1 d . U . . .
H60A H 0.803128 0.320157 0.290252 0.060 Uiso 1 1 calc GR . . . .
H60B H 0.768726 0.384194 0.293835 0.060 Uiso 1 1 calc GR . . . .
H60C H 0.736663 0.339827 0.254683 0.060 Uiso 1 1 calc GR . . . .
C1AA C 0.2974(3) 0.04935(17) 0.6331(2) 0.0432(10) Uani 1 1 d . U . . .
H1AA H 0.271968 0.064966 0.668067 0.052 Uiso 1 1 calc R . . . .
H1AB H 0.338615 0.024979 0.645021 0.052 Uiso 1 1 calc R . . . .
C117 C 0.3491(3) 0.11403(18) 0.3819(2) 0.0470(11) Uani 1 1 d . U . . .
C87 C 0.0936(2) 0.11634(18) 0.5535(2) 0.0410(10) Uani 1 1 d . U . . .
H87A H 0.082917 0.137193 0.589269 0.049 Uiso 1 1 calc R . . . .
H87B H 0.060476 0.085371 0.554230 0.049 Uiso 1 1 calc R . . . .
C0AA C 0.8885(2) 0.64759(19) 0.03928(19) 0.0388(9) Uani 1 1 d . U . . .
C35 C 0.4094(2) 0.41176(19) 0.1784(2) 0.0459(11) Uani 1 1 d . U . . .
C19 C 1.1081(2) 0.44175(19) 0.2078(2) 0.0405(10) Uani 1 1 d . U . . .
C18 C 1.0631(2) 0.40542(18) 0.2527(2) 0.0393(9) Uani 1 1 d . U . . .
H18A H 1.047233 0.372312 0.233509 0.047 Uiso 1 1 calc R . . . .
H18B H 1.093774 0.390246 0.282708 0.047 Uiso 1 1 calc R . . . .
C79 C 0.5099(2) 0.24601(19) 0.5250(2) 0.0397(9) Uani 1 1 d . U . . .
H79 H 0.540342 0.270910 0.503431 0.048 Uiso 1 1 calc R . . . .
C80 C 0.5406(2) 0.2005(2) 0.5585(2) 0.0510(12) Uani 1 1 d . U . . .
C31 C 1.1765(2) 0.4029(2) 0.1897(2) 0.0509(12) Uani 1 1 d . U . . .
H31A H 1.162657 0.367761 0.173803 0.076 Uiso 1 1 calc GR . . . .
H31B H 1.202950 0.393109 0.223360 0.076 Uiso 1 1 calc GR . . . .
H31C H 1.206369 0.423602 0.160862 0.076 Uiso 1 1 calc GR . . . .
C69 C 0.0214(2) 0.14833(18) 0.4700(2) 0.0407(10) Uani 1 1 d . U . . .
H69 H -0.002032 0.113947 0.477655 0.049 Uiso 1 1 calc R . . . .
C49 C 0.5701(3) 0.14038(19) 0.1479(2) 0.0437(10) Uani 1 1 d . U . . .
C36 C 0.3923(3) 0.4718(2) 0.1745(3) 0.0601(15) Uani 1 1 d . U . . .
H36 H 0.358873 0.485891 0.148456 0.072 Uiso 1 1 calc R . . . .
C3 C 0.9356(2) 0.60030(18) 0.05077(18) 0.0373(9) Uani 1 1 d . U . . .
H3A H 0.978227 0.595118 0.026888 0.045 Uiso 1 1 calc R . . . .
C032 C 0.8879(3) 0.4361(2) 0.5361(2) 0.0529(13) Uani 1 1 d . U . . .
C105 C 1.0798(2) 0.6933(2) 0.3140(2) 0.0477(11) Uani 1 1 d . U . . .
H105 H 1.128567 0.696201 0.302331 0.057 Uiso 1 1 calc R . . . .
C52 C 0.4323(3) 0.2086(2) 0.0499(2) 0.0550(12) Uani 1 1 d . U . . .
H52A H 0.389511 0.194231 0.071405 0.066 Uiso 1 1 calc R . . . .
H52B H 0.447871 0.180869 0.020114 0.066 Uiso 1 1 calc R . . . .
C32 C 1.1310(2) 0.4971(2) 0.2336(2) 0.0523(12) Uani 1 1 d . U . . .
H32A H 1.158968 0.518843 0.204160 0.078 Uiso 1 1 calc GR . . . .
H32B H 1.159729 0.486685 0.265765 0.078 Uiso 1 1 calc GR . . . .
H32C H 1.088817 0.520593 0.246978 0.078 Uiso 1 1 calc GR . . . .
C39 C 0.4889(2) 0.42891(17) 0.25308(19) 0.0355(9) Uani 1 1 d . U . . .
C54 C 0.3697(2) 0.3095(2) 0.0623(2) 0.0492(11) Uani 1 1 d . U . . .
H54A H 0.347726 0.341818 0.039973 0.059 Uiso 1 1 calc R . . . .
H54B H 0.330883 0.289324 0.083610 0.059 Uiso 1 1 calc R . . . .
C37 C 0.4227(3) 0.5116(2) 0.2075(3) 0.0666(17) Uani 1 1 d . U . . .
C100 C 0.92691(19) 0.60226(16) 0.28081(18) 0.0318(8) Uani 1 1 d . U . . .
C55 C 0.3679(2) 0.37334(19) 0.1440(2) 0.0466(11) Uani 1 1 d . U . . .
H55A H 0.337694 0.350007 0.171033 0.056 Uiso 1 1 calc R . . . .
H55B H 0.336188 0.397896 0.120368 0.056 Uiso 1 1 calc R . . . .
C122 C 0.3865(3) 0.1405(2) 0.3348(2) 0.0538(12) Uani 1 1 d . U . . .
H122 H 0.385901 0.181010 0.331427 0.065 Uiso 1 1 calc R . . . .
C86 C 0.1708(3) 0.04103(18) 0.5987(2) 0.0465(11) Uani 1 1 d . U . . .
H86A H 0.138601 0.011893 0.589235 0.056 Uiso 1 1 calc R . . . .
H86B H 0.152422 0.056552 0.635918 0.056 Uiso 1 1 calc R . . . .
C48 C 0.6190(3) 0.0940(2) 0.1305(2) 0.0540(12) Uani 1 1 d . U . . .
H48 H 0.610056 0.073456 0.098211 0.065 Uiso 1 1 calc R . . . .
C46 C 0.6902(3) 0.10868(18) 0.2079(2) 0.0461(11) Uani 1 1 d . U . . .
H46 H 0.730721 0.098261 0.228161 0.055 Uiso 1 1 calc R . . . .
C104 C 1.0453(2) 0.73046(19) 0.3545(2) 0.0454(11) Uani 1 1 d . U . . .
C85 C 0.2470(3) 0.01095(18) 0.6051(2) 0.0476(11) Uani 1 1 d . U . . .
C47 C 0.6799(3) 0.0776(2) 0.1594(2) 0.0560(13) Uani 1 1 d . U . . .
C88 C -0.0678(2) 0.1749(2) 0.3929(2) 0.0481(11) Uani 1 1 d . U . . .
C99 C 0.2804(3) -0.0119(2) 0.5466(3) 0.0610(14) Uani 1 1 d . U . . .
H99A H 0.287580 0.020426 0.519174 0.092 Uiso 1 1 calc GR . . . .
H99B H 0.248388 -0.037724 0.531767 0.092 Uiso 1 1 calc GR . . . .
H99C H 0.326020 -0.032551 0.552223 0.092 Uiso 1 1 calc GR . . . .
C38 C 0.4708(2) 0.48842(19) 0.2456(3) 0.0544(13) Uani 1 1 d . U . . .
H38 H 0.492677 0.513948 0.267892 0.065 Uiso 1 1 calc R . . . .
C51 C 0.5018(3) 0.1493(2) 0.1169(2) 0.0521(12) Uani 1 1 d . U . . .
H51A H 0.503453 0.121209 0.086531 0.062 Uiso 1 1 calc R . . . .
H51B H 0.461022 0.141299 0.144536 0.062 Uiso 1 1 calc R . . . .
C91 C -0.0829(3) 0.2231(3) 0.3472(3) 0.0635(15) Uani 1 1 d . U . . .
H91A H -0.094475 0.259372 0.366044 0.095 Uiso 1 1 calc GR . . . .
H91B H -0.122830 0.213739 0.326188 0.095 Uiso 1 1 calc GR . . . .
H91C H -0.040785 0.226788 0.320439 0.095 Uiso 1 1 calc GR . . . .
C53 C 0.4107(3) 0.2671(3) 0.0192(2) 0.0557(13) Uani 1 1 d . U . . .
C22 C 0.9017(3) 0.6923(2) -0.0118(2) 0.0502(11) Uani 1 1 d . U . . .
C89 C -0.1353(2) 0.1718(2) 0.4360(3) 0.0593(14) Uani 1 1 d . U . . .
H89A H -0.126806 0.142002 0.465717 0.089 Uiso 1 1 calc GR . . . .
H89B H -0.175808 0.162831 0.415470 0.089 Uiso 1 1 calc GR . . . .
H89C H -0.145395 0.208824 0.453759 0.089 Uiso 1 1 calc GR . . . .
C118 C 0.3468(4) 0.0536(2) 0.3844(3) 0.092(3) Uani 1 1 d . U . . .
H118 H 0.321641 0.034957 0.415744 0.110 Uiso 1 1 calc R . . . .
C90 C -0.0520(3) 0.1172(3) 0.3636(3) 0.0670(16) Uani 1 1 d . U . . .
H90A H -0.009069 0.119178 0.337585 0.101 Uiso 1 1 calc GR . . . .
H90B H -0.092002 0.109296 0.341978 0.101 Uiso 1 1 calc GR . . . .
H90C H -0.044894 0.086560 0.392824 0.101 Uiso 1 1 calc GR . . . .
C98 C 0.2342(3) -0.0412(2) 0.6488(3) 0.0675(16) Uani 1 1 d . U . . .
H98A H 0.279780 -0.060840 0.656645 0.101 Uiso 1 1 calc GR . . . .
H98B H 0.204640 -0.067924 0.632313 0.101 Uiso 1 1 calc GR . . . .
H98C H 0.210139 -0.027286 0.684498 0.101 Uiso 1 1 calc GR . . . .
C121 C 0.4249(4) 0.1077(2) 0.2924(3) 0.084(2) Uani 1 1 d D U . . .
H121 H 0.459485 0.124879 0.266846 0.101 Uiso 0.555(14) 1 calc R . P A 1
H12A H 0.438955 0.123900 0.255764 0.101 Uiso 0.445(14) 1 calc R . P A 2
C30 C 0.9580(3) 0.4003(4) 0.5443(3) 0.087(2) Uani 1 1 d . U . . .
H30A H 0.958951 0.365120 0.523173 0.130 Uiso 1 1 calc GR . . . .
H30B H 0.961395 0.390539 0.585047 0.130 Uiso 1 1 calc GR . . . .
H30C H 0.998074 0.422567 0.529805 0.130 Uiso 1 1 calc GR . . . .
C03Z C 0.7322(4) 0.0254(3) 0.1409(3) 0.079(2) Uani 1 1 d . U . . .
C66 C 0.3576(3) 0.2538(3) -0.0252(3) 0.0749(18) Uani 1 1 d . U . . .
H66A H 0.380278 0.225792 -0.051741 0.112 Uiso 1 1 calc GR . . . .
H66B H 0.343802 0.289054 -0.046627 0.112 Uiso 1 1 calc GR . . . .
H66C H 0.315367 0.238108 -0.005078 0.112 Uiso 1 1 calc GR . . . .
C65 C 0.4769(3) 0.2953(3) -0.0122(3) 0.0773(19) Uani 1 1 d . U . . .
H65A H 0.512465 0.299146 0.015096 0.116 Uiso 1 1 calc GR . . . .
H65B H 0.462270 0.333114 -0.028256 0.116 Uiso 1 1 calc GR . . . .
H65C H 0.497165 0.271034 -0.043144 0.116 Uiso 1 1 calc GR . . . .
C94 C 0.6232(3) 0.1931(3) 0.5606(3) 0.079(2) Uani 1 1 d . U . . .
C14S C 0.8082(5) 0.2178(3) 0.2040(3) 0.086(2) Uani 1 1 d . U . . .
H14A H 0.798173 0.246850 0.233439 0.103 Uiso 1 1 calc R . . . .
H14B H 0.777679 0.185520 0.213740 0.103 Uiso 1 1 calc R . . . .
C24 C 0.8429(3) 0.6855(3) -0.0546(2) 0.0697(16) Uani 1 1 d . U . . .
H24A H 0.845803 0.646006 -0.067096 0.105 Uiso 1 1 calc GR . . . .
H24B H 0.850456 0.711684 -0.087967 0.105 Uiso 1 1 calc GR . . . .
H24C H 0.795952 0.694426 -0.035303 0.105 Uiso 1 1 calc GR . . . .
C107 C 1.0864(3) 0.7743(3) 0.3803(4) 0.059(3) Uani 0.86(2) 1 d . U . B 1
C28 C 0.8876(5) 0.4934(3) 0.5661(3) 0.103(3) Uani 1 1 d . U . . .
H28A H 0.928157 0.514468 0.550321 0.154 Uiso 1 1 calc GR . . . .
H28B H 0.890799 0.485873 0.607226 0.154 Uiso 1 1 calc GR . . . .
H28C H 0.843571 0.516248 0.559703 0.154 Uiso 1 1 calc GR . . . .
C25 C 0.9750(3) 0.6801(3) -0.0453(3) 0.0784(19) Uani 1 1 d . U . . .
H25A H 1.012794 0.685085 -0.020324 0.118 Uiso 1 1 calc GR . . . .
H25B H 0.979674 0.706695 -0.078650 0.118 Uiso 1 1 calc GR . . . .
H25C H 0.978538 0.640711 -0.058103 0.118 Uiso 1 1 calc GR . . . .
C6S C 0.7793(4) 0.8056(3) 0.1783(3) 0.0833(19) Uani 1 1 d . U . . .
H6SA H 0.750577 0.816375 0.213801 0.100 Uiso 1 1 calc R . . . .
H6SB H 0.750732 0.815402 0.145394 0.100 Uiso 1 1 calc R . . . .
C9S C 0.8702(4) 0.7379(3) 0.1962(3) 0.0774(18) Uani 1 1 d . U . . .
H9SA H 0.896621 0.707956 0.173195 0.093 Uiso 1 1 calc R . . . .
H9SB H 0.870701 0.725762 0.237114 0.093 Uiso 1 1 calc R . . . .
C2S C 0.5640(8) 0.4030(6) 0.5110(5) 0.170(2) Uani 1 1 d . U . . .
H2SA H 0.587197 0.363929 0.511017 0.204 Uiso 1 1 calc R . . . .
H2SB H 0.528562 0.405430 0.482159 0.204 Uiso 1 1 calc R . . . .
C8S C 0.9046(4) 0.7934(3) 0.1856(4) 0.093(2) Uani 1 1 d . U . . .
H8SA H 0.941209 0.790778 0.153054 0.112 Uiso 1 1 calc R . . . .
H8SB H 0.927224 0.803668 0.219947 0.112 Uiso 1 1 calc R . . . .
C23 C 0.8955(4) 0.7533(3) 0.0100(3) 0.084(2) Uani 1 1 d . U . . .
H23A H 0.847592 0.761661 0.027747 0.125 Uiso 1 1 calc GR . . . .
H23B H 0.904854 0.780649 -0.022214 0.125 Uiso 1 1 calc GR . . . .
H23C H 0.930076 0.756651 0.038237 0.125 Uiso 1 1 calc GR . . . .
C119 C 0.3818(5) 0.0213(3) 0.3405(4) 0.122(4) Uani 1 1 d D U . . .
H119 H 0.385813 -0.019235 0.344933 0.146 Uiso 0.555(14) 1 calc R . P A 1
H11A H 0.368505 -0.015683 0.332495 0.146 Uiso 0.445(14) 1 calc R . P A 2
C29 C 0.8245(4) 0.4034(4) 0.5646(3) 0.105(3) Uani 1 1 d . U . . .
H29A H 0.780628 0.427720 0.562704 0.157 Uiso 1 1 calc GR . . . .
H29B H 0.832459 0.393627 0.604710 0.157 Uiso 1 1 calc GR . . . .
H29C H 0.820408 0.368274 0.544360 0.157 Uiso 1 1 calc GR . . . .
C120 C 0.4121(9) 0.0494(4) 0.2879(5) 0.072(4) Uani 0.555(14) 1 d D U P A 1
C4S C 0.6098(8) 0.4838(6) 0.5346(5) 0.170(2) Uani 1 1 d . U . . .
H4SA H 0.597284 0.521004 0.515110 0.204 Uiso 1 1 calc R . . . .
H4SB H 0.656687 0.485539 0.549904 0.204 Uiso 1 1 calc R . . . .
C97 C 0.6567(4) 0.1835(4) 0.4979(4) 0.137(5) Uani 1 1 d . U . . .
H97A H 0.639602 0.148689 0.483837 0.205 Uiso 1 1 calc GR . . . .
H97B H 0.708468 0.179566 0.497967 0.205 Uiso 1 1 calc GR . . . .
H97C H 0.643038 0.216362 0.472986 0.205 Uiso 1 1 calc GR . . . .
C96 C 0.6460(3) 0.1378(4) 0.5969(4) 0.133(4) Uani 1 1 d . U . . .
H96A H 0.625669 0.141030 0.636433 0.200 Uiso 1 1 calc GR . . . .
H96B H 0.697761 0.133709 0.596297 0.200 Uiso 1 1 calc GR . . . .
H96C H 0.628681 0.104136 0.580502 0.200 Uiso 1 1 calc GR . . . .
C56 C 0.4000(5) 0.5774(3) 0.2049(5) 0.115(4) Uani 1 1 d . U . . .
C7S C 0.8458(4) 0.8370(3) 0.1721(4) 0.104(3) Uani 1 1 d . U . . .
H7SA H 0.842797 0.868535 0.199005 0.125 Uiso 1 1 calc R . . . .
H7SB H 0.854030 0.853270 0.132587 0.125 Uiso 1 1 calc R . . . .
C95 C 0.6508(4) 0.2472(5) 0.5826(6) 0.152(5) Uani 1 1 d . U . . .
H95A H 0.623517 0.280916 0.567989 0.228 Uiso 1 1 calc GR . . . .
H95B H 0.700902 0.249580 0.569482 0.228 Uiso 1 1 calc GR . . . .
H95C H 0.645550 0.245771 0.624552 0.228 Uiso 1 1 calc GR . . . .
C11S C 0.8629(5) 0.2386(5) 0.1098(5) 0.135(4) Uani 1 1 d . U . . .
H11B H 0.855139 0.218547 0.074888 0.163 Uiso 1 1 calc R . . . .
H11C H 0.878434 0.277372 0.098962 0.163 Uiso 1 1 calc R . . . .
O15S O 0.7974(6) 0.2408(5) 0.1512(5) 0.239(5) Uani 1 1 d . U . . .
C3S C 0.6106(8) 0.4394(6) 0.4971(6) 0.170(2) Uani 1 1 d . U . . .
H3SA H 0.602843 0.455880 0.458316 0.204 Uiso 1 1 calc R . . . .
H3SB H 0.658161 0.419047 0.495147 0.204 Uiso 1 1 calc R . . . .
C13S C 0.8736(8) 0.2006(7) 0.2004(5) 0.184(6) Uani 1 1 d . U . . .
H13A H 0.876538 0.159842 0.213610 0.221 Uiso 1 1 calc R . . . .
H13B H 0.897273 0.221939 0.227993 0.221 Uiso 1 1 calc R . . . .
C1S C 0.5305(8) 0.4122(6) 0.5634(5) 0.170(2) Uani 1 1 d . U . . .
H1SA H 0.544085 0.380496 0.590404 0.204 Uiso 1 1 calc R . . . .
H1SB H 0.478606 0.412880 0.560889 0.204 Uiso 1 1 calc R . . . .
O5S O 0.5498(5) 0.4688(4) 0.5858(4) 0.170(2) Uani 1 1 d . U . . .
C123 C 0.4454(14) 0.0129(6) 0.2386(8) 0.109(6) Uani 0.555(14) 1 d D U P A 1
C12S C 0.9153(6) 0.2050(6) 0.1454(6) 0.153(4) Uani 1 1 d . U . . .
H12C H 0.928756 0.166853 0.129938 0.183 Uiso 1 1 calc R . . . .
H12D H 0.958466 0.225853 0.148190 0.183 Uiso 1 1 calc R . . . .
F2AA F 1.15394(19) 0.7727(2) 0.3654(3) 0.136(2) Uani 1 1 d . U . . .
F3AA F 1.0583(2) 0.82550(18) 0.3812(4) 0.158(3) Uani 1 1 d . U . . .
F4AA F 1.0848(4) 0.7653(3) 0.4398(3) 0.161(3) Uani 1 1 d . U . . .
F6 F 0.4516(13) 0.0370(6) 0.1900(6) 0.154(8) Uani 0.555(14) 1 d D U P A 1
F10 F 0.4188(9) -0.0367(4) 0.2352(6) 0.144(6) Uani 0.555(14) 1 d D U P A 1
C7AA C 0.8060(9) 0.0374(9) 0.1420(9) 0.134(8) Uani 0.692(18) 1 d . U P C 1
H7AA H 0.814665 0.048933 0.180315 0.201 Uiso 0.692(18) 1 calc GR . P C 1
H7AB H 0.817210 0.068334 0.113946 0.201 Uiso 0.692(18) 1 calc GR . P C 1
H7AC H 0.836040 0.002950 0.132587 0.201 Uiso 0.692(18) 1 calc GR . P C 1
C3AA C 0.4452(9) 0.6137(5) 0.2299(11) 0.094(8) Uani 0.478(17) 1 d . U P D 1
H3AA H 0.449320 0.601514 0.270027 0.141 Uiso 0.478(17) 1 calc GR . P D 1
H3AB H 0.425117 0.653245 0.227663 0.141 Uiso 0.478(17) 1 calc GR . P D 1
H3AC H 0.492151 0.611238 0.209105 0.141 Uiso 0.478(17) 1 calc GR . P D 1
C2AA C 0.392(2) 0.5959(11) 0.1403(14) 0.185(14) Uani 0.478(17) 1 d . U P D 1
H2AA H 0.438568 0.593866 0.119041 0.278 Uiso 0.478(17) 1 calc GR . P D 1
H2AB H 0.370971 0.635212 0.137777 0.278 Uiso 0.478(17) 1 calc GR . P D 1
H2AC H 0.361037 0.570192 0.123861 0.278 Uiso 0.478(17) 1 calc GR . P D 1
C5AA C 0.7187(10) -0.0245(4) 0.1933(7) 0.125(6) Uani 0.692(18) 1 d . U P C 1
H5AA H 0.749367 -0.058861 0.184868 0.188 Uiso 0.692(18) 1 calc GR . P C 1
H5AB H 0.669061 -0.034054 0.196061 0.188 Uiso 0.692(18) 1 calc GR . P C 1
H5AC H 0.729931 -0.009764 0.229709 0.188 Uiso 0.692(18) 1 calc GR . P C 1
C6AA C 0.7141(11) -0.0007(7) 0.0868(7) 0.128(7) Uani 0.692(18) 1 d . U P C 1
H6AA H 0.700045 0.029824 0.059279 0.192 Uiso 0.692(18) 1 calc GR . P C 1
H6AB H 0.674827 -0.025593 0.095694 0.192 Uiso 0.692(18) 1 calc GR . P C 1
H6AC H 0.755519 -0.023152 0.070356 0.192 Uiso 0.692(18) 1 calc GR . P C 1
C4AA C 0.3187(12) 0.5826(6) 0.2552(13) 0.148(11) Uani 0.478(17) 1 d . U P D 1
H4AA H 0.297980 0.545340 0.259624 0.221 Uiso 0.478(17) 1 calc GR . P D 1
H4AB H 0.284235 0.611098 0.239889 0.221 Uiso 0.478(17) 1 calc GR . P D 1
H4AC H 0.331095 0.594221 0.292502 0.221 Uiso 0.478(17) 1 calc GR . P D 1
F10A F 0.5543(13) 0.0236(9) 0.2652(9) 0.226(11) Uani 0.555(14) 1 d . U P A 2
C4AB C 0.3460(13) 0.5936(8) 0.1645(14) 0.157(14) Uani 0.522(17) 1 d . U P D 2
H4AD H 0.365951 0.586787 0.125355 0.235 Uiso 0.522(17) 1 calc GR . P D 2
H4AE H 0.331229 0.634283 0.167726 0.235 Uiso 0.522(17) 1 calc GR . P D 2
H4AF H 0.304928 0.570677 0.173426 0.235 Uiso 0.522(17) 1 calc GR . P D 2
C2AB C 0.3953(19) 0.6010(8) 0.2578(14) 0.182(12) Uani 0.522(17) 1 d . U P D 2
H2AD H 0.356816 0.631002 0.259886 0.273 Uiso 0.522(17) 1 calc GR . P D 2
H2AE H 0.440132 0.617594 0.263628 0.273 Uiso 0.522(17) 1 calc GR . P D 2
H2AF H 0.385733 0.571243 0.287615 0.273 Uiso 0.522(17) 1 calc GR . P D 2
C3AB C 0.4846(15) 0.6024(9) 0.1711(15) 0.187(13) Uani 0.522(17) 1 d . U P D 2
H3AD H 0.476989 0.641704 0.155758 0.280 Uiso 0.522(17) 1 calc GR . P D 2
H3AE H 0.502161 0.577464 0.140013 0.280 Uiso 0.522(17) 1 calc GR . P D 2
H3AF H 0.519538 0.601317 0.199762 0.280 Uiso 0.522(17) 1 calc GR . P D 2
C1A C 0.4414(11) 0.0494(6) 0.3074(9) 0.100(7) Uani 0.445(14) 1 d D U P A 2
C1B C 0.4879(18) 0.0125(7) 0.2641(11) 0.121(8) Uani 0.445(14) 1 d D U P A 2
F0AA F 0.4887(16) -0.0422(5) 0.2750(10) 0.164(10) Uani 0.445(14) 1 d D U P A 2
F10B F 0.5139(13) -0.0132(13) 0.2613(12) 0.172(8) Uani 0.445(14) 1 d . U P A 3
F6A F 0.4899(13) 0.0284(8) 0.2127(7) 0.123(7) Uani 0.445(14) 1 d D U P A 2
C9AA C 0.7257(11) 0.3950(9) 0.1163(7) 0.039(5) Uani 0.503(8) 1 d D U P E 1
H9AA H 0.734996 0.388956 0.155271 0.046 Uiso 0.503(8) 1 calc R . P E 1
C8AA C 0.6719(9) 0.3654(8) 0.0949(5) 0.033(4) Uani 0.503(8) 1 d D U P E 1
C0BA C 0.7661(7) 0.4335(6) 0.0813(5) 0.038(4) Uani 0.503(8) 1 d D U P E 1
H0BA H 0.797380 0.457225 0.097274 0.046 Uiso 0.503(8) 1 calc R . P E 1
C2BA C 0.6682(6) 0.3665(5) 0.0353(4) 0.046(2) Uani 0.503(8) 1 d D U P E 1
H2BA H 0.636896 0.342961 0.019224 0.056 Uiso 0.503(8) 1 calc R . P E 1
C1BA C 0.7585(6) 0.4356(5) 0.0223(4) 0.051(3) Uani 0.503(8) 1 d D U P E 1
F3 F 0.7859(9) 0.4786(8) -0.0715(4) 0.163(8) Uani 0.503(8) 1 d D U P E 1
F5 F 0.8720(5) 0.4669(8) -0.0118(5) 0.153(6) Uani 0.503(8) 1 d D U P E 1
C3BA C 0.7106(5) 0.4025(5) -0.0007(4) 0.053(3) Uani 0.503(8) 1 d D U P E 1
H3BA H 0.706523 0.404068 -0.040802 0.064 Uiso 0.503(8) 1 calc R . P E 1
F1AA F 0.7848(12) 0.5346(7) -0.0013(7) 0.157(8) Uani 0.503(8) 1 d D U P E 1
C4BA C 0.8023(8) 0.4763(7) -0.0169(5) 0.087(4) Uani 0.503(8) 1 d D U P E 1
C8AB C 0.6572(9) 0.3754(8) 0.0943(6) 0.034(4) Uani 0.497(8) 1 d D U P E 2
C2BB C 0.6360(7) 0.3931(5) 0.0399(4) 0.052(3) Uani 0.497(8) 1 d D U P E 2
H2BB H 0.599439 0.373950 0.025011 0.063 Uiso 0.497(8) 1 calc R . P E 2
C3BB C 0.6663(7) 0.4377(5) 0.0067(4) 0.058(3) Uani 0.497(8) 1 d D U P E 2
H3BB H 0.648468 0.450625 -0.028605 0.070 Uiso 0.497(8) 1 calc R . P E 2
C1BB C 0.7239(6) 0.4626(5) 0.0273(4) 0.045(2) Uani 0.497(8) 1 d D U P E 2
C0BB C 0.7467(7) 0.4466(6) 0.0814(5) 0.040(4) Uani 0.497(8) 1 d D U P E 2
H0BB H 0.785248 0.464244 0.095092 0.048 Uiso 0.497(8) 1 calc R . P E 2
C9AB C 0.7120(10) 0.4041(9) 0.1156(7) 0.030(4) Uani 0.497(8) 1 d D U P E 2
H9AB H 0.725524 0.394848 0.153138 0.036 Uiso 0.497(8) 1 calc R . P E 2
C4BB C 0.7560(8) 0.5129(6) -0.0065(5) 0.062(3) Uani 0.497(8) 1 d D U P E 2
F5A F 0.8279(6) 0.5131(7) -0.0028(5) 0.088(4) Uani 0.497(8) 1 d D U P E 2
F1AB F 0.7254(7) 0.5673(4) 0.0134(4) 0.097(3) Uani 0.497(8) 1 d D U P E 2
F3A F 0.7462(7) 0.5140(4) -0.0622(4) 0.085(3) Uani 0.497(8) 1 d D U P E 2
C6AB C 0.7587(18) 0.0411(18) 0.0715(12) 0.113(12) Uani 0.308(18) 1 d . U P C 2
H6AD H 0.783102 0.076828 0.068885 0.169 Uiso 0.308(18) 1 calc GR . P C 2
H6AE H 0.717295 0.045602 0.049038 0.169 Uiso 0.308(18) 1 calc GR . P C 2
H6AF H 0.791106 0.010053 0.056601 0.169 Uiso 0.308(18) 1 calc GR . P C 2
C7AB C 0.798(3) 0.019(2) 0.182(2) 0.138(15) Uani 0.308(18) 1 d . U P C 2
H7AD H 0.816708 -0.020665 0.183589 0.207 Uiso 0.308(18) 1 calc GR . P C 2
H7AE H 0.781017 0.030943 0.220385 0.207 Uiso 0.308(18) 1 calc GR . P C 2
H7AF H 0.835156 0.043731 0.166075 0.207 Uiso 0.308(18) 1 calc GR . P C 2
C5AB C 0.6957(13) -0.0285(8) 0.1442(15) 0.089(9) Uani 0.308(18) 1 d . U P C 2
H5AD H 0.730721 -0.060751 0.138137 0.134 Uiso 0.308(18) 1 calc GR . P C 2
H5AE H 0.662065 -0.027302 0.114593 0.134 Uiso 0.308(18) 1 calc GR . P C 2
H5AF H 0.670253 -0.033224 0.181964 0.134 Uiso 0.308(18) 1 calc GR . P C 2


_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
In6 Zn5 3.1690(5) . ?
In6 Cl07 2.4726(9) . ?
In6 O2 2.119(2) . ?
In6 O1 2.147(3) . ?
In6 O3 2.212(3) . ?
In6 N2 2.209(3) . ?
In6 N1 2.197(3) . ?
In4 Zn3 3.1665(6) . ?
In4 Cl09 2.4595(10) . ?
In4 O5 2.131(2) . ?
In4 O6 2.134(3) . ?
In4 O7 2.223(3) . ?
In4 N6 2.176(3) . ?
In4 N5 2.188(3) . ?
In2 Zn1 3.1580(5) . ?
In2 Cl08 2.4708(10) . ?
In2 O9 2.140(2) . ?
In2 O11 2.208(3) . ?
In2 O10 2.116(3) . ?
In2 N10 2.173(3) . ?
In2 N9 2.170(3) . ?
Zn1 Cl0B 2.4045(11) . ?
Zn1 O9 2.109(2) . ?
Zn1 O10 2.156(2) . ?
Zn1 O12 2.323(3) . ?
Zn1 N11 2.150(3) . ?
Zn1 N12 2.144(3) . ?
Zn3 Cl0C 2.4099(11) . ?
Zn3 O5 2.152(3) . ?
Zn3 O6 2.127(3) . ?
Zn3 O8 2.305(3) . ?
Zn3 N8 2.150(4) . ?
Zn3 N7 2.129(4) . ?
Zn5 Cl0A 2.3599(11) . ?
Zn5 O2 2.166(2) . ?
Zn5 O1 2.130(2) . ?
Zn5 O4 2.343(3) . ?
Zn5 N3 2.133(3) . ?
Zn5 N4 2.132(3) . ?
O5 C34 1.340(4) . ?
O2 C16 1.350(5) . ?
O9 C67 1.358(5) . ?
O1 C1 1.358(4) . ?
O6 C50 1.360(5) . ?
O11 C116 1.244(5) . ?
O10 C83 1.358(4) . ?
O3 C100 1.266(4) . ?
O7 C108 1.256(5) . ?
O12 C116 1.247(5) . ?
N10 C77 1.479(5) . ?
N10 C76 1.488(4) . ?
O4 C100 1.251(5) . ?
O8 C108 1.258(5) . ?
N2 C10 1.484(4) . ?
N2 C9 1.479(4) . ?
N1 C6 1.486(5) . ?
N1 C7 1.490(4) . ?
N3 C17 1.477(5) . ?
N3 C18 1.488(5) . ?
N9 C74 1.480(4) . ?
N9 C73 1.492(4) . ?
N6 C43 1.475(5) . ?
N6 C44 1.494(5) . ?
N5 C41 1.489(5) . ?
N5 C40 1.486(5) . ?
N11 C84 1.488(5) . ?
N11 C1AA 1.479(5) . ?
N12 C87 1.496(5) . ?
N12 C86 1.495(5) . ?
N4 C20 1.488(5) . ?
N4 C21 1.482(5) . ?
N8 C54 1.481(6) . ?
N8 C55 1.485(6) . ?
N7 C52 1.457(6) . ?
N7 C51 1.485(6) . ?
C43 C42 1.544(5) . ?
C1 C5 1.406(5) . ?
C1 C2 1.393(5) . ?
C77 C78 1.507(5) . ?
C15 C16 1.405(5) . ?
C15 C17 1.507(5) . ?
C15 C14 1.391(6) . ?
C16 C11 1.414(5) . ?
C82 C84 1.498(5) . ?
C82 C83 1.408(5) . ?
C82 C81 1.396(5) . ?
C13 C14 1.386(6) . ?
C13 C12 1.397(6) . ?
C13 C032 1.542(6) . ?
C101 C102 1.380(5) . ?
C101 C106 1.393(5) . ?
C101 C100 1.506(5) . ?
C102 C103 1.384(6) . ?
C34 C35 1.414(6) . ?
C34 C39 1.410(6) . ?
C42 C41 1.528(5) . ?
C42 C61 1.527(6) . ?
C42 C60 1.532(6) . ?
C10 C11 1.513(5) . ?
O10S C6S 1.410(7) . ?
O10S C9S 1.396(7) . ?
C71 C72 1.400(6) . ?
C71 C70 1.379(6) . ?
C9 C8 1.560(5) . ?
C72 C67 1.402(5) . ?
C72 C73 1.503(5) . ?
C106 C105 1.386(6) . ?
C74 C75 1.534(5) . ?
C8 C27 1.513(5) . ?
C8 C26 1.517(6) . ?
C8 C7 1.547(6) . ?
C11 C12 1.395(6) . ?
C5 C4 1.397(5) . ?
C5 C6 1.505(5) . ?
C2 C21 1.508(5) . ?
C2 C3 1.402(6) . ?
C4 C0AA 1.392(6) . ?
C76 C75 1.533(6) . ?
C67 C68 1.408(5) . ?
C45 C44 1.497(6) . ?
C45 C50 1.415(6) . ?
C45 C46 1.401(6) . ?
C116 C117 1.514(6) . ?
C83 C78 1.404(5) . ?
C81 C80 1.382(6) . ?
C20 C19 1.540(6) . ?
C75 C92 1.545(5) . ?
C75 C93 1.543(5) . ?
C108 C8AA 1.504(10) . ?
C108 C8AB 1.504(10) . ?
C103 C104 1.382(6) . ?
C68 C87 1.514(6) . ?
C68 C69 1.394(6) . ?
C70 C69 1.388(6) . ?
C70 C88 1.541(6) . ?
C40 C39 1.514(6) . ?
C50 C49 1.402(6) . ?
C78 C79 1.401(5) . ?
C1AA C85 1.525(7) . ?
C117 C122 1.379(6) . ?
C117 C118 1.391(7) . ?
C0AA C3 1.380(6) . ?
C0AA C22 1.540(6) . ?
C35 C36 1.395(6) . ?
C35 C55 1.502(6) . ?
C19 C18 1.528(6) . ?
C19 C31 1.543(5) . ?
C19 C32 1.527(6) . ?
C79 C80 1.389(6) . ?
C80 C94 1.539(6) . ?
C49 C48 1.406(6) . ?
C49 C51 1.505(7) . ?
C36 C37 1.392(7) . ?
C032 C30 1.514(7) . ?
C032 C28 1.514(9) . ?
C032 C29 1.526(9) . ?
C105 C104 1.382(6) . ?
C52 C53 1.534(7) . ?
C39 C38 1.392(6) . ?
C54 C53 1.542(7) . ?
C37 C38 1.369(7) . ?
C37 C56 1.542(8) . ?
C122 C121 1.380(7) . ?
C86 C85 1.550(6) . ?
C48 C47 1.381(7) . ?
C46 C47 1.384(7) . ?
C104 C107 1.477(7) . ?
C85 C99 1.535(7) . ?
C85 C98 1.545(6) . ?
C47 C03Z 1.545(7) . ?
C88 C91 1.521(7) . ?
C88 C89 1.538(7) . ?
C88 C90 1.514(7) . ?
C53 C66 1.532(7) . ?
C53 C65 1.540(8) . ?
C22 C24 1.550(8) . ?
C22 C25 1.525(7) . ?
C22 C23 1.503(8) . ?
C118 C119 1.373(8) . ?
C121 C120 1.386(11) . ?
C121 C1A 1.388(13) . ?
C03Z C7AA 1.42(2) . ?
C03Z C5AA 1.639(15) . ?
C03Z C6AA 1.478(14) . ?
C03Z C6AB 1.66(3) . ?
C03Z C7AB 1.59(4) . ?
C03Z C5AB 1.45(2) . ?
C94 C97 1.540(11) . ?
C94 C96 1.543(8) . ?
C94 C95 1.501(12) . ?
C14S O15S 1.328(13) . ?
C14S C13S 1.251(15) . ?
C107 F2AA 1.272(7) . ?
C107 F3AA 1.255(7) . ?
C107 F4AA 1.372(10) . ?
C6S C7S 1.467(10) . ?
C9S C8S 1.464(8) . ?
C2S C3S 1.257(15) . ?
C2S C1S 1.328(14) . ?
C8S C7S 1.476(10) . ?
C119 C120 1.437(11) . ?
C119 C1A 1.463(15) . ?
C120 C123 1.508(13) . ?
C4S C3S 1.366(14) . ?
C4S O5S 1.596(13) . ?
C56 C3AA 1.395(13) . ?
C56 C2AA 1.54(3) . ?
C56 C4AA 1.83(2) . ?
C56 C4AB 1.443(19) . ?
C56 C2AB 1.35(3) . ?
C56 C3AB 1.81(3) . ?
C11S O15S 1.482(11) . ?
C11S C12S 1.478(14) . ?
C13S C12S 1.431(14) . ?
C1S O5S 1.495(13) . ?
C123 F6 1.22(2) . ?
C123 F10 1.278(15) . ?
F10A C1B 1.28(5) . ?
C1A C1B 1.515(15) . ?
C1B F0AA 1.271(17) . ?
C1B F6A 1.22(2) . ?
C9AA C8AA 1.380(12) . ?
C9AA C0BA 1.384(12) . ?
C8AA C2BA 1.376(13) . ?
C0BA C1BA 1.373(12) . ?
C2BA C3BA 1.380(11) . ?
C1BA C3BA 1.363(11) . ?
C1BA C4BA 1.501(12) . ?
F3 C4BA 1.314(13) . ?
F5 C4BA 1.313(18) . ?
F1AA C4BA 1.41(2) . ?
C8AB C2BB 1.377(13) . ?
C8AB C9AB 1.383(12) . ?
C2BB C3BB 1.373(11) . ?
C3BB C1BB 1.374(11) . ?
C1BB C0BB 1.374(12) . ?
C1BB C4BB 1.494(12) . ?
C0BB C9AB 1.383(12) . ?
C4BB F5A 1.346(17) . ?
C4BB F1AB 1.418(18) . ?
C4BB F3A 1.307(12) . ?

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
Cl07 In6 Zn5 108.70(2) . . ?
O2 In6 Zn5 42.89(7) . . ?
O2 In6 Cl07 94.90(7) . . ?
O2 In6 O1 82.53(10) . . ?
O2 In6 O3 91.32(9) . . ?
O2 In6 N2 92.58(10) . . ?
O2 In6 N1 172.04(10) . . ?
O1 In6 Zn5 41.99(7) . . ?
O1 In6 Cl07 96.71(8) . . ?
O1 In6 O3 93.16(10) . . ?
O1 In6 N2 170.82(10) . . ?
O1 In6 N1 91.82(10) . . ?
O3 In6 Zn5 82.04(7) . . ?
O3 In6 Cl07 168.94(7) . . ?
N2 In6 Zn5 130.84(7) . . ?
N2 In6 Cl07 91.43(8) . . ?
N2 In6 O3 79.13(10) . . ?
N1 In6 Zn5 130.02(8) . . ?
N1 In6 Cl07 91.31(8) . . ?
N1 In6 O3 83.37(10) . . ?
N1 In6 N2 92.24(11) . . ?
Cl09 In4 Zn3 110.07(3) . . ?
O5 In4 Zn3 42.58(8) . . ?
O5 In4 Cl09 96.46(7) . . ?
O5 In4 O6 82.17(10) . . ?
O5 In4 O7 89.96(10) . . ?
O5 In4 N6 170.72(12) . . ?
O5 In4 N5 91.90(11) . . ?
O6 In4 Zn3 41.93(7) . . ?
O6 In4 Cl09 97.35(8) . . ?
O6 In4 O7 91.41(11) . . ?
O6 In4 N6 92.11(11) . . ?
O6 In4 N5 169.29(11) . . ?
O7 In4 Zn3 80.03(8) . . ?
O7 In4 Cl09 169.75(8) . . ?
N6 In4 Zn3 129.69(9) . . ?
N6 In4 Cl09 91.50(9) . . ?
N6 In4 O7 82.85(11) . . ?
N6 In4 N5 92.56(12) . . ?
N5 In4 Zn3 129.53(8) . . ?
N5 In4 Cl09 92.15(9) . . ?
N5 In4 O7 79.62(12) . . ?
Cl08 In2 Zn1 108.84(3) . . ?
O9 In2 Zn1 41.62(7) . . ?
O9 In2 Cl08 96.00(8) . . ?
O9 In2 O11 91.95(10) . . ?
O9 In2 N10 170.39(10) . . ?
O9 In2 N9 91.30(10) . . ?
O11 In2 Zn1 80.56(7) . . ?
O11 In2 Cl08 170.52(8) . . ?
O10 In2 Zn1 42.83(7) . . ?
O10 In2 Cl08 94.51(8) . . ?
O10 In2 O9 81.65(10) . . ?
O10 In2 O11 91.75(10) . . ?
O10 In2 N10 92.63(10) . . ?
O10 In2 N9 171.79(10) . . ?
N10 In2 Zn1 130.33(8) . . ?
N10 In2 Cl08 92.13(8) . . ?
N10 In2 O11 80.45(11) . . ?
N9 In2 Zn1 129.15(8) . . ?
N9 In2 Cl08 90.40(9) . . ?
N9 In2 O11 84.25(11) . . ?
N9 In2 N10 93.77(11) . . ?
Cl0B Zn1 In2 114.17(3) . . ?
O9 Zn1 In2 42.37(7) . . ?
O9 Zn1 Cl0B 97.22(8) . . ?
O9 Zn1 O10 81.42(9) . . ?
O9 Zn1 O12 90.00(10) . . ?
O9 Zn1 N11 167.13(11) . . ?
O9 Zn1 N12 92.50(11) . . ?
O10 Zn1 In2 41.84(7) . . ?
O10 Zn1 Cl0B 101.43(8) . . ?
O10 Zn1 O12 86.01(10) . . ?
O12 Zn1 In2 75.53(7) . . ?
O12 Zn1 Cl0B 170.30(7) . . ?
N11 Zn1 In2 125.83(9) . . ?
N11 Zn1 Cl0B 93.27(9) . . ?
N11 Zn1 O10 89.23(11) . . ?
N11 Zn1 O12 80.50(12) . . ?
N12 Zn1 In2 126.98(9) . . ?
N12 Zn1 Cl0B 93.65(10) . . ?
N12 Zn1 O10 164.31(12) . . ?
N12 Zn1 O12 79.50(12) . . ?
N12 Zn1 N11 94.26(12) . . ?
Cl0C Zn3 In4 111.69(4) . . ?
O5 Zn3 In4 42.07(6) . . ?
O5 Zn3 Cl0C 99.09(7) . . ?
O5 Zn3 O8 85.42(10) . . ?
O6 Zn3 In4 42.10(7) . . ?
O6 Zn3 Cl0C 97.29(8) . . ?
O6 Zn3 O5 81.84(10) . . ?
O6 Zn3 O8 90.06(10) . . ?
O6 Zn3 N8 167.41(12) . . ?
O6 Zn3 N7 92.23(13) . . ?
O8 Zn3 In4 76.21(8) . . ?
O8 Zn3 Cl0C 171.84(8) . . ?
N8 Zn3 In4 126.87(11) . . ?
N8 Zn3 Cl0C 93.21(10) . . ?
N8 Zn3 O5 89.67(13) . . ?
N8 Zn3 O8 79.96(12) . . ?
N7 Zn3 In4 127.89(10) . . ?
N7 Zn3 Cl0C 94.31(11) . . ?
N7 Zn3 O5 165.92(12) . . ?
N7 Zn3 O8 81.80(13) . . ?
N7 Zn3 N8 93.90(16) . . ?
Cl0A Zn5 In6 113.55(3) . . ?
O2 Zn5 In6 41.73(6) . . ?
O2 Zn5 Cl0A 100.88(7) . . ?
O2 Zn5 O4 84.88(10) . . ?
O1 Zn5 In6 42.39(7) . . ?
O1 Zn5 Cl0A 98.30(8) . . ?
O1 Zn5 O2 81.80(9) . . ?
O1 Zn5 O4 88.02(10) . . ?
O1 Zn5 N3 164.73(12) . . ?
O1 Zn5 N4 91.45(11) . . ?
O4 Zn5 In6 74.48(6) . . ?
O4 Zn5 Cl0A 171.96(7) . . ?
N3 Zn5 In6 124.75(9) . . ?
N3 Zn5 Cl0A 95.30(10) . . ?
N3 Zn5 O2 88.86(11) . . ?
N3 Zn5 O4 79.09(12) . . ?
N4 Zn5 In6 125.88(9) . . ?
N4 Zn5 Cl0A 96.34(10) . . ?
N4 Zn5 O2 162.23(12) . . ?
N4 Zn5 O4 78.45(12) . . ?
N4 Zn5 N3 93.93(12) . . ?
In4 O5 Zn3 95.35(10) . . ?
C34 O5 In4 125.9(2) . . ?
C34 O5 Zn3 126.8(3) . . ?
In6 O2 Zn5 95.38(10) . . ?
C16 O2 In6 125.0(2) . . ?
C16 O2 Zn5 126.3(2) . . ?
Zn1 O9 In2 96.01(10) . . ?
C67 O9 In2 124.1(2) . . ?
C67 O9 Zn1 125.8(2) . . ?
Zn5 O1 In6 95.62(11) . . ?
C1 O1 In6 123.4(2) . . ?
C1 O1 Zn5 125.2(2) . . ?
Zn3 O6 In4 95.97(10) . . ?
C50 O6 In4 124.6(3) . . ?
C50 O6 Zn3 124.9(3) . . ?
C116 O11 In2 127.8(3) . . ?
In2 O10 Zn1 95.33(10) . . ?
C83 O10 In2 125.4(2) . . ?
C83 O10 Zn1 126.4(2) . . ?
C100 O3 In6 126.7(2) . . ?
C108 O7 In4 127.4(2) . . ?
C116 O12 Zn1 129.4(2) . . ?
C77 N10 In2 109.0(2) . . ?
C77 N10 C76 109.3(3) . . ?
C76 N10 In2 114.4(2) . . ?
C100 O4 Zn5 131.2(2) . . ?
C108 O8 Zn3 129.0(3) . . ?
C10 N2 In6 108.1(2) . . ?
C9 N2 In6 115.2(2) . . ?
C9 N2 C10 110.0(3) . . ?
C6 N1 In6 106.7(2) . . ?
C6 N1 C7 110.8(3) . . ?
C7 N1 In6 114.2(2) . . ?
C17 N3 Zn5 108.0(2) . . ?
C17 N3 C18 110.4(3) . . ?
C18 N3 Zn5 114.1(3) . . ?
C74 N9 In2 114.6(2) . . ?
C74 N9 C73 109.9(3) . . ?
C73 N9 In2 106.8(2) . . ?
C43 N6 In4 114.6(2) . . ?
C43 N6 C44 110.7(3) . . ?
C44 N6 In4 107.8(2) . . ?
C41 N5 In4 114.6(2) . . ?
C40 N5 In4 108.4(2) . . ?
C40 N5 C41 109.5(3) . . ?
C84 N11 Zn1 108.0(2) . . ?
C1AA N11 Zn1 113.6(2) . . ?
C1AA N11 C84 110.9(3) . . ?
C87 N12 Zn1 107.9(2) . . ?
C86 N12 Zn1 114.6(3) . . ?
C86 N12 C87 108.3(3) . . ?
C20 N4 Zn5 114.1(3) . . ?
C21 N4 Zn5 106.8(2) . . ?
C21 N4 C20 110.1(3) . . ?
C54 N8 Zn3 113.8(3) . . ?
C54 N8 C55 110.1(3) . . ?
C55 N8 Zn3 108.4(3) . . ?
C52 N7 Zn3 114.9(3) . . ?
C52 N7 C51 109.7(4) . . ?
C51 N7 Zn3 107.8(3) . . ?
N6 C43 C42 116.0(3) . . ?
O1 C1 C5 120.5(3) . . ?
O1 C1 C2 120.8(3) . . ?
C2 C1 C5 118.6(3) . . ?
N10 C77 C78 116.1(3) . . ?
C16 C15 C17 121.6(4) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 C17 118.3(3) . . ?
O2 C16 C15 120.0(3) . . ?
O2 C16 C11 121.9(3) . . ?
C15 C16 C11 118.0(4) . . ?
C83 C82 C84 122.0(3) . . ?
C81 C82 C84 118.3(4) . . ?
C81 C82 C83 119.6(4) . . ?
C14 C13 C12 115.9(4) . . ?
C14 C13 C032 122.8(4) . . ?
C12 C13 C032 121.2(4) . . ?
N3 C17 C15 112.6(3) . . ?
C102 C101 C106 119.1(4) . . ?
C102 C101 C100 121.6(3) . . ?
C106 C101 C100 119.3(4) . . ?
C101 C102 C103 120.6(4) . . ?
O5 C34 C35 120.0(4) . . ?
O5 C34 C39 122.3(4) . . ?
C39 C34 C35 117.7(4) . . ?
C41 C42 C43 112.8(3) . . ?
C41 C42 C60 111.0(3) . . ?
C61 C42 C43 106.7(3) . . ?
C61 C42 C41 106.2(3) . . ?
C61 C42 C60 109.6(3) . . ?
C60 C42 C43 110.4(3) . . ?
N2 C10 C11 115.6(3) . . ?
C9S O10S C6S 107.9(5) . . ?
C70 C71 C72 123.0(4) . . ?
N2 C9 C8 115.9(3) . . ?
C71 C72 C67 119.3(4) . . ?
C71 C72 C73 117.4(3) . . ?
C67 C72 C73 123.2(4) . . ?
C105 C106 C101 120.6(4) . . ?
N9 C74 C75 115.5(3) . . ?
C27 C8 C9 105.4(3) . . ?
C27 C8 C26 110.1(3) . . ?
C27 C8 C7 106.6(3) . . ?
C26 C8 C9 111.2(3) . . ?
C26 C8 C7 111.5(3) . . ?
C7 C8 C9 111.8(3) . . ?
C16 C11 C10 123.2(4) . . ?
C12 C11 C16 119.4(3) . . ?
C12 C11 C10 116.8(3) . . ?
C13 C14 C15 123.3(4) . . ?
C1 C5 C6 122.5(3) . . ?
C4 C5 C1 119.1(3) . . ?
C4 C5 C6 118.1(3) . . ?
C1 C2 C21 122.1(4) . . ?
C1 C2 C3 120.1(4) . . ?
C3 C2 C21 117.4(3) . . ?
C0AA C4 C5 123.1(4) . . ?
N10 C76 C75 116.1(3) . . ?
N11 C84 C82 113.6(3) . . ?
O9 C67 C72 119.7(3) . . ?
O9 C67 C68 121.5(3) . . ?
C72 C67 C68 118.7(4) . . ?
C50 C45 C44 123.5(4) . . ?
C46 C45 C44 118.1(4) . . ?
C46 C45 C50 118.1(4) . . ?
N9 C73 C72 112.6(3) . . ?
O11 C116 O12 125.9(4) . . ?
O11 C116 C117 117.4(4) . . ?
O12 C116 C117 116.7(3) . . ?
C11 C12 C13 123.2(4) . . ?
O10 C83 C82 119.9(3) . . ?
O10 C83 C78 121.1(3) . . ?
C78 C83 C82 118.9(3) . . ?
C80 C81 C82 122.6(4) . . ?
N6 C44 C45 114.5(3) . . ?
N4 C20 C19 114.8(3) . . ?
C74 C75 C92 110.5(3) . . ?
C74 C75 C93 105.6(3) . . ?
C76 C75 C74 112.6(3) . . ?
C76 C75 C92 112.3(3) . . ?
C76 C75 C93 106.3(3) . . ?
C93 C75 C92 109.3(3) . . ?
O7 C108 O8 125.5(4) . . ?
O7 C108 C8AA 114.2(6) . . ?
O7 C108 C8AB 119.6(6) . . ?
O8 C108 C8AA 120.2(6) . . ?
O8 C108 C8AB 114.3(6) . . ?
N5 C41 C42 116.5(3) . . ?
N1 C6 C5 113.8(3) . . ?
C104 C103 C102 119.8(4) . . ?
C67 C68 C87 123.0(4) . . ?
C69 C68 C67 119.1(4) . . ?
C69 C68 C87 117.5(3) . . ?
C71 C70 C69 116.5(4) . . ?
C71 C70 C88 122.3(4) . . ?
C69 C70 C88 121.2(4) . . ?
N5 C40 C39 116.3(4) . . ?
N1 C7 C8 114.6(3) . . ?
O6 C50 C45 120.1(4) . . ?
O6 C50 C49 120.6(4) . . ?
C49 C50 C45 119.2(4) . . ?
N4 C21 C2 113.6(3) . . ?
C83 C78 C77 124.5(3) . . ?
C79 C78 C77 116.3(3) . . ?
C79 C78 C83 118.9(3) . . ?
N11 C1AA C85 115.6(4) . . ?
C122 C117 C116 121.5(4) . . ?
C122 C117 C118 118.7(5) . . ?
C118 C117 C116 119.7(4) . . ?
N12 C87 C68 114.7(3) . . ?
C4 C0AA C22 119.7(4) . . ?
C3 C0AA C4 116.5(4) . . ?
C3 C0AA C22 123.7(4) . . ?
C34 C35 C55 122.6(4) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 C55 117.6(4) . . ?
C20 C19 C31 105.5(4) . . ?
C18 C19 C20 112.0(3) . . ?
C18 C19 C31 106.2(3) . . ?
C32 C19 C20 112.1(4) . . ?
C32 C19 C18 111.8(4) . . ?
C32 C19 C31 108.8(4) . . ?
N3 C18 C19 114.9(3) . . ?
C80 C79 C78 122.9(4) . . ?
C81 C80 C79 116.9(4) . . ?
C81 C80 C94 123.1(4) . . ?
C79 C80 C94 120.0(4) . . ?
C70 C69 C68 123.1(4) . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 C51 123.1(4) . . ?
C48 C49 C51 117.2(4) . . ?
C37 C36 C35 123.3(4) . . ?
C0AA C3 C2 122.4(4) . . ?
C30 C032 C13 111.6(4) . . ?
C30 C032 C28 110.1(6) . . ?
C30 C032 C29 109.6(5) . . ?
C28 C032 C13 110.1(4) . . ?
C28 C032 C29 107.2(6) . . ?
C29 C032 C13 108.1(5) . . ?
C104 C105 C106 119.4(4) . . ?
N7 C52 C53 116.8(4) . . ?
C34 C39 C40 122.8(3) . . ?
C38 C39 C34 119.6(4) . . ?
C38 C39 C40 116.9(4) . . ?
N8 C54 C53 115.7(4) . . ?
C36 C37 C56 122.4(5) . . ?
C38 C37 C36 115.9(4) . . ?
C38 C37 C56 121.5(5) . . ?
O3 C100 C101 116.0(3) . . ?
O4 C100 O3 125.4(4) . . ?
O4 C100 C101 118.5(3) . . ?
N8 C55 C35 114.3(3) . . ?
C117 C122 C121 121.0(4) . . ?
N12 C86 C85 114.0(4) . . ?
C47 C48 C49 122.7(5) . . ?
C47 C46 C45 123.9(4) . . ?
C103 C104 C105 120.4(4) . . ?
C103 C104 C107 119.7(4) . . ?
C105 C104 C107 119.9(4) . . ?
C1AA C85 C86 113.0(4) . . ?
C1AA C85 C99 112.2(4) . . ?
C1AA C85 C98 106.1(4) . . ?
C99 C85 C86 111.0(4) . . ?
C99 C85 C98 109.3(4) . . ?
C98 C85 C86 104.8(4) . . ?
C48 C47 C46 116.5(4) . . ?
C48 C47 C03Z 122.3(5) . . ?
C46 C47 C03Z 121.1(5) . . ?
C91 C88 C70 111.5(4) . . ?
C91 C88 C89 107.9(4) . . ?
C89 C88 C70 108.4(4) . . ?
C90 C88 C70 109.2(4) . . ?
C90 C88 C91 109.8(5) . . ?
C90 C88 C89 110.1(4) . . ?
C37 C38 C39 123.9(5) . . ?
N7 C51 C49 114.7(4) . . ?
C52 C53 C54 111.5(4) . . ?
C52 C53 C65 111.4(4) . . ?
C66 C53 C52 106.4(5) . . ?
C66 C53 C54 106.8(4) . . ?
C66 C53 C65 110.0(5) . . ?
C65 C53 C54 110.6(5) . . ?
C0AA C22 C24 107.0(4) . . ?
C25 C22 C0AA 111.7(4) . . ?
C25 C22 C24 107.3(5) . . ?
C23 C22 C0AA 110.5(4) . . ?
C23 C22 C24 109.9(5) . . ?
C23 C22 C25 110.5(5) . . ?
C119 C118 C117 120.1(5) . . ?
C122 C121 C120 120.3(6) . . ?
C122 C121 C1A 116.6(8) . . ?
C47 C03Z C5AA 104.3(6) . . ?
C47 C03Z C6AB 104.5(10) . . ?
C47 C03Z C7AB 109.8(16) . . ?
C7AA C03Z C47 112.8(8) . . ?
C7AA C03Z C5AA 104.6(11) . . ?
C7AA C03Z C6AA 114.7(11) . . ?
C6AA C03Z C47 113.2(6) . . ?
C6AA C03Z C5AA 106.0(10) . . ?
C7AB C03Z C6AB 113(2) . . ?
C5AB C03Z C47 111.5(10) . . ?
C5AB C03Z C6AB 108.8(19) . . ?
C5AB C03Z C7AB 110(2) . . ?
C80 C94 C97 107.9(6) . . ?
C80 C94 C96 111.5(5) . . ?
C97 C94 C96 105.9(6) . . ?
C95 C94 C80 109.9(6) . . ?
C95 C94 C97 109.3(7) . . ?
C95 C94 C96 112.3(7) . . ?
C13S C14S O15S 104.0(8) . . ?
F2AA C107 C104 116.0(5) . . ?
F2AA C107 F4AA 102.3(6) . . ?
F3AA C107 C104 116.6(5) . . ?
F3AA C107 F2AA 112.4(6) . . ?
F3AA C107 F4AA 96.0(6) . . ?
F4AA C107 C104 110.5(6) . . ?
O10S C6S C7S 108.0(6) . . ?
O10S C9S C8S 109.0(5) . . ?
C3S C2S C1S 112.1(13) . . ?
C9S C8S C7S 105.5(6) . . ?
C118 C119 C120 120.7(6) . . ?
C118 C119 C1A 114.9(9) . . ?
C121 C120 C119 115.0(8) . . ?
C121 C120 C123 123.2(9) . . ?
C119 C120 C123 119.6(8) . . ?
C3S C4S O5S 105.1(11) . . ?
C37 C56 C4AA 103.2(7) . . ?
C37 C56 C3AB 97.3(10) . . ?
C3AA C56 C37 116.1(7) . . ?
C3AA C56 C2AA 110.8(16) . . ?
C3AA C56 C4AA 101.9(15) . . ?
C2AA C56 C37 107.5(13) . . ?
C2AA C56 C4AA 117.4(18) . . ?
C4AB C56 C37 114.0(9) . . ?
C4AB C56 C3AB 106.4(16) . . ?
C2AB C56 C37 112.6(11) . . ?
C2AB C56 C4AB 120.1(17) . . ?
C2AB C56 C3AB 102.8(17) . . ?
C6S C7S C8S 105.8(5) . . ?
C12S C11S O15S 101.1(9) . . ?
C14S O15S C11S 114.1(10) . . ?
C2S C3S C4S 114.0(13) . . ?
C14S C13S C12S 119.7(12) . . ?
C2S C1S O5S 110.9(12) . . ?
C1S O5S C4S 97.2(8) . . ?
F6 C123 C120 116.9(14) . . ?
F6 C123 F10 109.7(18) . . ?
F10 C123 C120 115.3(12) . . ?
C13S C12S C11S 100.6(9) . . ?
C121 C1A C119 113.3(11) . . ?
C121 C1A C1B 118.8(11) . . ?
C119 C1A C1B 116.7(14) . . ?
F10A C1B C1A 110(3) . . ?
F0AA C1B F10A 103(2) . . ?
F0AA C1B C1A 115.3(13) . . ?
F6A C1B F10A 89.8(19) . . ?
F6A C1B C1A 117.8(17) . . ?
F6A C1B F0AA 116(2) . . ?
C8AA C9AA C0BA 121.9(12) . . ?
C9AA C8AA C108 123.6(10) . . ?
C2BA C8AA C108 118.6(10) . . ?
C2BA C8AA C9AA 117.7(10) . . ?
C1BA C0BA C9AA 117.9(11) . . ?
C8AA C2BA C3BA 120.4(9) . . ?
C0BA C1BA C4BA 119.2(9) . . ?
C3BA C1BA C0BA 121.0(8) . . ?
C3BA C1BA C4BA 119.8(9) . . ?
C1BA C3BA C2BA 120.1(9) . . ?
F3 C4BA C1BA 114.0(10) . . ?
F3 C4BA F1AA 101.1(15) . . ?
F5 C4BA C1BA 112.1(12) . . ?
F5 C4BA F3 112.8(14) . . ?
F5 C4BA F1AA 106.0(13) . . ?
F1AA C4BA C1BA 109.9(13) . . ?
C2BB C8AB C108 122.9(10) . . ?
C2BB C8AB C9AB 117.7(9) . . ?
C9AB C8AB C108 119.1(9) . . ?
C3BB C2BB C8AB 123.1(9) . . ?
C2BB C3BB C1BB 117.7(9) . . ?
C3BB C1BB C4BB 119.0(9) . . ?
C0BB C1BB C3BB 121.1(9) . . ?
C0BB C1BB C4BB 119.4(9) . . ?
C1BB C0BB C9AB 119.8(11) . . ?
C8AB C9AB C0BB 120.3(12) . . ?
F5A C4BB C1BB 112.2(11) . . ?
F5A C4BB F1AB 106.9(11) . . ?
F1AB C4BB C1BB 112.0(11) . . ?
F3A C4BB C1BB 113.5(9) . . ?
F3A C4BB F5A 106.3(12) . . ?
F3A C4BB F1AB 105.3(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.382 0.000 -0.376 2824.9 360.3 '9 THF'
2 0.125 0.692 0.533 7.4 0.4 ?
3 0.500 0.500 0.000 132.8 39.1
;











1 THF
;
4 0.500 0.000 0.500 185.5 57.8 '1.5 THF'
5 0.875 0.308 0.467 7.4 0.2 ?

_olex2_submission_original_sample_id 099ckw18
_olex2_submission_special_instructions 'No special instructions were received'


#===END






####################################################################### 
# 
# 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 1939696'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;Amherst College
United States of America
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-01-23T12:10:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H54 Cl3 In N4 O2 Zn'
_chemical_formula_weight         837.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9717(4)
_cell_length_b                   12.1675(4)
_cell_length_c                   33.7927(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.382(3)
_cell_angle_gamma                90
_cell_volume                     5246.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6376
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      76.032

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_F_000             1728

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.805

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0140146
_diffrn_orient_matrix_ub_12      -0.0049257
_diffrn_orient_matrix_ub_13      0.0462278
_diffrn_orient_matrix_ub_21      0.0988665
_diffrn_orient_matrix_ub_22      0.0721224
_diffrn_orient_matrix_ub_23      0.0035234
_diffrn_orient_matrix_ub_31      -0.0678508
_diffrn_orient_matrix_ub_32      0.1039239
_diffrn_orient_matrix_ub_33      -0.0002116
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_number            35924
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.464
_diffrn_reflns_theta_max         76.254
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             10899
_reflns_number_gt                8408
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+7.8794P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10899
_refine_ls_number_parameters     516
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.058
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.04
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.4190(3) 0.6846(4) 0.59866(13) 0.0328(9) Uani 1 1 d . . . . .
C2 C 0.3114(3) 0.7029(4) 0.59795(13) 0.0322(9) Uani 1 1 d . . . . .
C3 C 0.2421(4) 0.6992(4) 0.56157(14) 0.0398(11) Uani 1 1 d . . . . .
H3 H 0.169857 0.711205 0.561852 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2715(4) 0.6791(5) 0.52492(14) 0.0438(12) Uani 1 1 d . . . . .
C5 C 0.3787(4) 0.6650(4) 0.52637(14) 0.0434(12) Uani 1 1 d . . . . .
H5 H 0.40321 0.653495 0.501854 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4514(4) 0.6669(4) 0.56204(14) 0.0400(11) Uani 1 1 d . . . . .
C7 C 0.1936(4) 0.6738(5) 0.48524(14) 0.0521(14) Uani 1 1 d D . . . .
C11 C 0.2664(3) 0.7210(4) 0.63544(13) 0.0332(9) Uani 1 1 d . . . . .
H11A H 0.189644 0.730948 0.627814 0.04 Uiso 1 1 calc R U . . .
H11B H 0.278999 0.654531 0.652531 0.04 Uiso 1 1 calc R U . . .
C12 C 0.2467(3) 0.8489(4) 0.68921(12) 0.0301(9) Uani 1 1 d . . . . .
H12A H 0.236796 0.782872 0.705249 0.036 Uiso 1 1 calc R U . . .
H12B H 0.176758 0.871358 0.674619 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2901(3) 0.9413(4) 0.71824(13) 0.0322(9) Uani 1 1 d . . . . .
C14 C 0.3227(4) 1.0427(4) 0.69654(17) 0.0460(12) Uani 1 1 d . . . . .
H14A H 0.379207 1.022786 0.682185 0.069 Uiso 1 1 calc R U . . .
H14B H 0.347217 1.10026 0.716286 0.069 Uiso 1 1 calc R U . . .
H14C H 0.262402 1.069879 0.67729 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2006(4) 0.9721(5) 0.74064(16) 0.0482(13) Uani 1 1 d . . . . .
H15A H 0.143216 1.006033 0.721765 0.072 Uiso 1 1 calc R U . . .
H15B H 0.226703 1.024046 0.762282 0.072 Uiso 1 1 calc R U . . .
H15C H 0.174936 0.90565 0.752118 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3808(3) 0.9032(4) 0.75123(12) 0.0303(9) Uani 1 1 d . . . . .
H16A H 0.391886 0.959383 0.772772 0.036 Uiso 1 1 calc R U . . .
H16B H 0.359446 0.834357 0.763123 0.036 Uiso 1 1 calc R U . . .
C17 C 0.5568(3) 0.8335(4) 0.77184(11) 0.0270(8) Uani 1 1 d . . . . .
H17A H 0.533896 0.757363 0.775879 0.032 Uiso 1 1 calc R U . . .
H17B H 0.553119 0.875277 0.796681 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6694(3) 0.8307(3) 0.76599(12) 0.0261(8) Uani 1 1 d . . . . .
C19 C 0.7436(3) 0.8705(3) 0.79750(13) 0.0285(8) Uani 1 1 d . . . . .
H19 H 0.719686 0.903615 0.819646 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8502(3) 0.8647(3) 0.79844(13) 0.0303(9) Uani 1 1 d . . . . .
C21 C 0.8814(3) 0.8217(4) 0.76433(13) 0.0326(9) Uani 1 1 d . . . . .
H21 H 0.954128 0.819136 0.763334 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8105(3) 0.7825(4) 0.73172(12) 0.0300(8) Uani 1 1 d . . . . .
C23 C 0.7025(3) 0.7831(3) 0.73221(12) 0.0256(7) Uani 1 1 d . . . . .
C24 C 0.9303(3) 0.9053(4) 0.83486(14) 0.0407(11) Uani 1 1 d D . . . .
C28 C 0.8544(3) 0.7355(4) 0.69709(13) 0.0365(10) Uani 1 1 d . . . . .
H28A H 0.930074 0.753276 0.700914 0.044 Uiso 1 1 calc R U . . .
H28B H 0.847751 0.654489 0.697503 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8719(4) 0.7564(5) 0.62753(14) 0.0476(13) Uani 1 1 d . . . . .
H29A H 0.889546 0.677144 0.62824 0.057 Uiso 1 1 calc R U . . .
H29B H 0.938066 0.797198 0.636423 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8291(4) 0.7880(6) 0.58398(14) 0.0521(14) Uani 1 1 d . . . . .
C31 C 0.7960(5) 0.9066(6) 0.57997(17) 0.0613(15) Uani 1 1 d . . . . .
H31A H 0.739348 0.919259 0.595111 0.092 Uiso 1 1 calc R U . . .
H31B H 0.771129 0.923933 0.551529 0.092 Uiso 1 1 calc R U . . .
H31C H 0.855772 0.953687 0.590649 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9198(4) 0.7653(7) 0.56115(17) 0.0685(19) Uani 1 1 d . . . . .
H32A H 0.898827 0.787453 0.53297 0.103 Uiso 1 1 calc R U . . .
H32B H 0.936432 0.68665 0.562474 0.103 Uiso 1 1 calc R U . . .
H32C H 0.981717 0.807319 0.573518 0.103 Uiso 1 1 calc R U . . .
C33 C 0.7413(4) 0.7086(5) 0.56525(14) 0.0496(13) Uani 1 1 d . . . . .
H33A H 0.727604 0.719159 0.535723 0.059 Uiso 1 1 calc R U . . .
H33B H 0.766467 0.632287 0.570646 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5647(4) 0.6400(5) 0.55978(14) 0.0441(12) Uani 1 1 d . . . . .
H34A H 0.582193 0.567046 0.572151 0.053 Uiso 1 1 calc R U . . .
H34B H 0.571673 0.635015 0.531143 0.053 Uiso 1 1 calc R U . . .
Cl2 Cl 0.41310(8) 0.62032(9) 0.72292(3) 0.0377(2) Uani 1 1 d D . . . .
Cl3 Cl 0.70753(11) 0.51360(14) 0.64625(4) 0.0593(4) Uani 1 1 d D . . . .
N1 N 0.3116(3) 0.8179(3) 0.65930(10) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.4821(2) 0.8836(3) 0.73784(9) 0.0245(7) Uani 1 1 d . . . . .
N3 N 0.8025(3) 0.7766(4) 0.65702(11) 0.0397(9) Uani 1 1 d . . . . .
N4 N 0.6410(3) 0.7214(4) 0.58002(12) 0.0423(9) Uani 1 1 d . . . . .
O1 O 0.4885(2) 0.6812(3) 0.63398(8) 0.0309(6) Uani 1 1 d . . . . .
O2 O 0.6348(2) 0.7357(2) 0.70202(8) 0.0285(6) Uani 1 1 d . . . . .
C25A C 0.8822(7) 0.9275(9) 0.8724(3) 0.048(3) Uani 0.507(9) 1 d D . P A 1
H25A H 0.851587 0.859565 0.880663 0.072 Uiso 0.507(9) 1 calc R U P A 1
H25B H 0.827519 0.983661 0.866206 0.072 Uiso 0.507(9) 1 calc R U P A 1
H25C H 0.936907 0.953576 0.894254 0.072 Uiso 0.507(9) 1 calc R U P A 1
C26A C 1.0231(8) 0.8302(10) 0.8446(3) 0.064(4) Uani 0.507(9) 1 d D . P A 1
H26A H 0.998785 0.75422 0.845866 0.096 Uiso 0.507(9) 1 calc R U P A 1
H26B H 1.064908 0.850873 0.870645 0.096 Uiso 0.507(9) 1 calc R U P A 1
H26C H 1.066082 0.836396 0.823659 0.096 Uiso 0.507(9) 1 calc R U P A 1
C27A C 0.9702(10) 1.0194(8) 0.8219(4) 0.071(4) Uani 0.507(9) 1 d D . P A 1
H27A H 1.026772 1.046236 0.842851 0.106 Uiso 0.507(9) 1 calc R U P A 1
H27B H 0.912287 1.072231 0.818003 0.106 Uiso 0.507(9) 1 calc R U P A 1
H27C H 0.996543 1.010791 0.796606 0.106 Uiso 0.507(9) 1 calc R U P A 1
C25B C 0.9344(9) 0.8111(9) 0.8672(3) 0.064(4) Uani 0.493(9) 1 d D . P A 2
H25D H 0.961736 0.840774 0.893998 0.096 Uiso 0.493(9) 1 calc R U P A 2
H25E H 0.980212 0.751871 0.86108 0.096 Uiso 0.493(9) 1 calc R U P A 2
H25F H 0.863596 0.782132 0.866623 0.096 Uiso 0.493(9) 1 calc R U P A 2
C26B C 1.0415(7) 0.9119(11) 0.8257(4) 0.060(3) Uani 0.493(9) 1 d D . P A 2
H26D H 1.044709 0.969764 0.805828 0.09 Uiso 0.493(9) 1 calc R U P A 2
H26E H 1.0602 0.841205 0.815012 0.09 Uiso 0.493(9) 1 calc R U P A 2
H26F H 1.090922 0.928798 0.850506 0.09 Uiso 0.493(9) 1 calc R U P A 2
C27B C 0.8988(8) 1.0091(9) 0.8526(4) 0.061(4) Uani 0.493(9) 1 d D . P A 2
H27D H 0.879157 1.063666 0.83123 0.091 Uiso 0.493(9) 1 calc R U P A 2
H27E H 0.957502 1.037048 0.872368 0.091 Uiso 0.493(9) 1 calc R U P A 2
H27F H 0.838784 0.994865 0.865809 0.091 Uiso 0.493(9) 1 calc R U P A 2
C8A C 0.0786(7) 0.6736(10) 0.4924(3) 0.058(3) Uani 0.564(11) 1 d D . P B 3
H8A1 H 0.063715 0.743337 0.504777 0.087 Uiso 0.564(11) 1 calc R U P B 3
H8A2 H 0.068812 0.612739 0.510404 0.087 Uiso 0.564(11) 1 calc R U P B 3
H8A3 H 0.030745 0.664536 0.466681 0.087 Uiso 0.564(11) 1 calc R U P B 3
C9A C 0.2108(9) 0.7688(10) 0.4597(3) 0.080(4) Uani 0.564(11) 1 d D . P B 3
H9A1 H 0.188147 0.836419 0.471406 0.12 Uiso 0.564(11) 1 calc R U P B 3
H9A2 H 0.170161 0.758587 0.432595 0.12 Uiso 0.564(11) 1 calc R U P B 3
H9A3 H 0.285443 0.774193 0.458359 0.12 Uiso 0.564(11) 1 calc R U P B 3
C10A C 0.2099(9) 0.5632(10) 0.4650(4) 0.084(5) Uani 0.564(11) 1 d D . P B 3
H10A H 0.16278 0.55875 0.438925 0.126 Uiso 0.564(11) 1 calc R U P B 3
H10B H 0.194672 0.502726 0.48225 0.126 Uiso 0.564(11) 1 calc R U P B 3
H10C H 0.282745 0.557668 0.461038 0.126 Uiso 0.564(11) 1 calc R U P B 3
C8B C 0.1160(11) 0.5835(13) 0.4875(4) 0.086(7) Uani 0.436(11) 1 d D . P B 4
H8B1 H 0.153464 0.515226 0.496033 0.129 Uiso 0.436(11) 1 calc R U P B 4
H8B2 H 0.072247 0.572898 0.460899 0.129 Uiso 0.436(11) 1 calc R U P B 4
H8B3 H 0.071463 0.603511 0.506901 0.129 Uiso 0.436(11) 1 calc R U P B 4
C9B C 0.2459(10) 0.6564(14) 0.4479(3) 0.069(5) Uani 0.436(11) 1 d D . P B 4
H9B1 H 0.284712 0.586934 0.45062 0.104 Uiso 0.436(11) 1 calc R U P B 4
H9B2 H 0.294226 0.71721 0.445849 0.104 Uiso 0.436(11) 1 calc R U P B 4
H9B3 H 0.19175 0.654169 0.423582 0.104 Uiso 0.436(11) 1 calc R U P B 4
C10B C 0.1346(12) 0.7850(11) 0.4786(4) 0.087(7) Uani 0.436(11) 1 d D . P B 4
H10D H 0.098892 0.790365 0.45048 0.13 Uiso 0.436(11) 1 calc R U P B 4
H10E H 0.184748 0.845564 0.484647 0.13 Uiso 0.436(11) 1 calc R U P B 4
H10F H 0.082757 0.789414 0.496326 0.13 Uiso 0.436(11) 1 calc R U P B 4
Zn1 Zn 0.65781(10) 0.68599(15) 0.64316(3) 0.0330(3) Uani 0.774(3) 1 d D . P C 5
In1 In 0.47573(3) 0.77972(4) 0.68433(2) 0.02488(14) Uani 0.774(3) 1 d D . P C 5
Cl1A Cl 0.5362(2) 0.9352(3) 0.64423(10) 0.0444(6) Uani 0.774(3) 1 d D . P C 5
Zn2 Zn 0.4632(3) 0.7531(4) 0.69360(12) 0.0330(3) Uani 0.226(3) 1 d D . P C 6
In2 In 0.64368(16) 0.7344(2) 0.64249(6) 0.0330(6) Uani 0.226(3) 1 d D . P C 6
Cl1B Cl 0.5700(7) 0.9286(8) 0.6379(4) 0.0427(19) Uani 0.226(3) 1 d D . P C 6
H103 H 0.518(5) 0.948(5) 0.734(2) 0.07(2) Uiso 1 1 d . . . . .
H100 H 0.806(5) 0.840(5) 0.6575(18) 0.041(18) Uiso 1 1 d . . . . .
H101 H 0.624(5) 0.781(5) 0.575(2) 0.05(2) Uiso 1 1 d . . . . .
H102 H 0.316(5) 0.877(5) 0.6425(19) 0.056(17) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.360(5) . ?
C1 C6 1.394(6) . ?
C1 C2 1.410(6) . ?
C2 C3 1.387(6) . ?
C2 C11 1.503(6) . ?
C3 C4 1.382(7) . ?
C3 H3 0.95 . ?
C4 C5 1.392(7) . ?
C4 C7 1.528(6) . ?
C5 C6 1.391(6) . ?
C5 H5 0.95 . ?
C6 C34 1.520(6) . ?
C7 C9A 1.483(10) . ?
C7 C8B 1.501(11) . ?
C7 C10A 1.541(9) . ?
C7 C10B 1.551(11) . ?
C7 C9B 1.551(10) . ?
C7 C8A 1.554(9) . ?
C11 N1 1.488(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N1 1.476(5) . ?
C12 C13 1.531(6) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.533(7) . ?
C13 C16 1.539(6) . ?
C13 C15 1.542(6) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N2 1.484(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N2 1.493(5) . ?
C17 C18 1.509(5) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.388(6) . ?
C18 C23 1.414(6) . ?
C19 C20 1.379(6) . ?
C19 H19 0.95 . ?
C20 C21 1.391(6) . ?
C20 C24 1.542(6) . ?
C21 C22 1.387(6) . ?
C21 H21 0.95 . ?
C22 C23 1.404(5) . ?
C22 C28 1.503(6) . ?
C23 O2 1.350(5) . ?
C24 C27B 1.486(9) . ?
C24 C26A 1.499(9) . ?
C24 C26B 1.531(9) . ?
C24 C25A 1.535(9) . ?
C24 C27A 1.571(9) . ?
C24 C25B 1.578(9) . ?
C28 N3 1.486(5) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N3 1.479(6) . ?
C29 C30 1.526(7) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.505(9) . ?
C30 C33 1.541(8) . ?
C30 C32 1.543(7) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 N4 1.483(6) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 N4 1.478(7) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
Cl2 Zn2 2.061(5) . ?
Cl2 In1 2.5502(13) . ?
Cl3 Zn1 2.191(2) . ?
Cl3 In2 2.808(3) . ?
N1 In1 2.194(3) . ?
N1 Zn2 2.238(5) . ?
N1 H102 0.92(6) . ?
N2 Zn2 2.165(5) . ?
N2 In1 2.196(3) . ?
N2 H103 0.93(7) . ?
N3 In2 2.094(5) . ?
N3 Zn1 2.154(5) . ?
N3 H100 0.77(5) . ?
N4 In2 2.111(4) . ?
N4 Zn1 2.149(4) . ?
N4 H101 0.77(6) . ?
O1 In2 2.085(4) . ?
O1 In1 2.112(3) . ?
O1 Zn1 2.163(3) . ?
O1 Zn2 2.274(5) . ?
O2 In2 2.036(3) . ?
O2 In1 2.111(3) . ?
O2 Zn1 2.151(3) . ?
O2 Zn2 2.203(5) . ?
C25A H25A 0.98 . ?
C25A H25B 0.98 . ?
C25A H25C 0.98 . ?
C26A H26A 0.98 . ?
C26A H26B 0.98 . ?
C26A H26C 0.98 . ?
C27A H27A 0.98 . ?
C27A H27B 0.98 . ?
C27A H27C 0.98 . ?
C25B H25D 0.98 . ?
C25B H25E 0.98 . ?
C25B H25F 0.98 . ?
C26B H26D 0.98 . ?
C26B H26E 0.98 . ?
C26B H26F 0.98 . ?
C27B H27D 0.98 . ?
C27B H27E 0.98 . ?
C27B H27F 0.98 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10A H10A 0.98 . ?
C10A H10B 0.98 . ?
C10A H10C 0.98 . ?
C8B H8B1 0.98 . ?
C8B H8B2 0.98 . ?
C8B H8B3 0.98 . ?
C9B H9B1 0.98 . ?
C9B H9B2 0.98 . ?
C9B H9B3 0.98 . ?
C10B H10D 0.98 . ?
C10B H10E 0.98 . ?
C10B H10F 0.98 . ?
Zn1 In1 3.1622(13) . ?
In1 Cl1A 2.532(3) . ?
Zn2 In2 3.158(4) . ?
In2 Cl1B 2.543(10) . ?

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
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 121.1(4) . . ?
C6 C1 C2 117.8(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C11 117.6(4) . . ?
C1 C2 C11 122.8(4) . . ?
C4 C3 C2 124.1(4) . . ?
C4 C3 H3 118 . . ?
C2 C3 H3 118 . . ?
C3 C4 C5 115.2(4) . . ?
C3 C4 C7 123.2(4) . . ?
C5 C4 C7 121.6(4) . . ?
C6 C5 C4 123.1(4) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C34 117.7(4) . . ?
C1 C6 C34 121.8(4) . . ?
C9A C7 C4 109.4(6) . . ?
C8B C7 C4 109.3(7) . . ?
C9A C7 C10A 112.1(7) . . ?
C4 C7 C10A 107.7(5) . . ?
C8B C7 C10B 109.1(8) . . ?
C4 C7 C10B 108.8(6) . . ?
C8B C7 C9B 109.7(7) . . ?
C4 C7 C9B 113.7(6) . . ?
C10B C7 C9B 106.1(7) . . ?
C9A C7 C8A 110.0(6) . . ?
C4 C7 C8A 111.4(5) . . ?
C10A C7 C8A 106.3(6) . . ?
N1 C11 C2 113.5(4) . . ?
N1 C11 H11A 108.9 . . ?
C2 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 115.9(3) . . ?
N1 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
N1 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 112.7(4) . . ?
C12 C13 C16 112.8(4) . . ?
C14 C13 C16 110.4(4) . . ?
C12 C13 C15 105.7(4) . . ?
C14 C13 C15 109.7(4) . . ?
C16 C13 C15 105.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C13 115.5(3) . . ?
N2 C16 H16A 108.4 . . ?
C13 C16 H16A 108.4 . . ?
N2 C16 H16B 108.4 . . ?
C13 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N2 C17 C18 114.7(3) . . ?
N2 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N2 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C23 119.5(4) . . ?
C19 C18 C17 116.4(4) . . ?
C23 C18 C17 123.8(3) . . ?
C20 C19 C18 123.6(4) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C19 C20 C21 116.1(4) . . ?
C19 C20 C24 122.0(4) . . ?
C21 C20 C24 121.8(4) . . ?
C22 C21 C20 122.5(4) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 C28 117.3(4) . . ?
C23 C22 C28 122.0(4) . . ?
O2 C23 C22 120.2(4) . . ?
O2 C23 C18 122.3(3) . . ?
C22 C23 C18 117.4(4) . . ?
C27B C24 C26B 112.0(6) . . ?
C26A C24 C25A 110.8(6) . . ?
C27B C24 C20 113.5(6) . . ?
C26A C24 C20 112.2(5) . . ?
C26B C24 C20 112.3(6) . . ?
C25A C24 C20 113.6(5) . . ?
C26A C24 C27A 107.9(7) . . ?
C25A C24 C27A 106.2(6) . . ?
C20 C24 C27A 105.6(5) . . ?
C27B C24 C25B 108.4(7) . . ?
C26B C24 C25B 105.2(6) . . ?
C20 C24 C25B 104.7(5) . . ?
N3 C28 C22 114.1(4) . . ?
N3 C28 H28A 108.7 . . ?
C22 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
C22 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N3 C29 C30 116.6(4) . . ?
N3 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
N3 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 112.2(5) . . ?
C31 C30 C33 112.7(5) . . ?
C29 C30 C33 110.6(5) . . ?
C31 C30 C32 111.0(5) . . ?
C29 C30 C32 105.0(4) . . ?
C33 C30 C32 104.9(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 115.1(4) . . ?
N4 C33 H33A 108.5 . . ?
C30 C33 H33A 108.5 . . ?
N4 C33 H33B 108.5 . . ?
C30 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N4 C34 C6 113.9(4) . . ?
N4 C34 H34A 108.8 . . ?
C6 C34 H34A 108.8 . . ?
N4 C34 H34B 108.8 . . ?
C6 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C12 N1 C11 110.8(3) . . ?
C12 N1 In1 115.1(2) . . ?
C11 N1 In1 107.5(2) . . ?
C12 N1 Zn2 107.0(3) . . ?
C11 N1 Zn2 103.0(3) . . ?
C12 N1 H102 109(4) . . ?
C11 N1 H102 110(4) . . ?
In1 N1 H102 104(4) . . ?
Zn2 N1 H102 116(4) . . ?
C16 N2 C17 108.6(3) . . ?
C16 N2 Zn2 109.4(3) . . ?
C17 N2 Zn2 102.0(3) . . ?
C16 N2 In1 116.1(2) . . ?
C17 N2 In1 108.7(2) . . ?
C16 N2 H103 114(4) . . ?
C17 N2 H103 101(4) . . ?
Zn2 N2 H103 120(4) . . ?
In1 N2 H103 108(4) . . ?
C29 N3 C28 109.1(4) . . ?
C29 N3 In2 119.6(3) . . ?
C28 N3 In2 113.4(3) . . ?
C29 N3 Zn1 112.4(4) . . ?
C28 N3 Zn1 105.1(3) . . ?
C29 N3 H100 98(4) . . ?
C28 N3 H100 107(5) . . ?
In2 N3 H100 108(4) . . ?
Zn1 N3 H100 125(4) . . ?
C34 N4 C33 109.2(4) . . ?
C34 N4 In2 113.7(3) . . ?
C33 N4 In2 119.2(3) . . ?
C34 N4 Zn1 105.4(3) . . ?
C33 N4 Zn1 112.0(3) . . ?
C34 N4 H101 113(5) . . ?
C33 N4 H101 105(5) . . ?
In2 N4 H101 96(5) . . ?
Zn1 N4 H101 112(5) . . ?
C1 O1 In2 125.6(3) . . ?
C1 O1 In1 123.6(3) . . ?
C1 O1 Zn1 128.3(3) . . ?
In1 O1 Zn1 95.39(12) . . ?
C1 O1 Zn2 125.9(3) . . ?
In2 O1 Zn2 92.75(15) . . ?
C23 O2 In2 127.2(3) . . ?
C23 O2 In1 125.1(2) . . ?
C23 O2 Zn1 129.7(2) . . ?
In1 O2 Zn1 95.80(11) . . ?
C23 O2 Zn2 124.2(3) . . ?
In2 O2 Zn2 96.25(15) . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24 C26A H26A 109.5 . . ?
C24 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24 C27A H27A 109.5 . . ?
C24 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C24 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24 C26B H26D 109.5 . . ?
C24 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C24 C27B H27D 109.5 . . ?
C24 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C24 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N4 Zn1 O2 148.85(18) . . ?
N4 Zn1 N3 92.40(17) . . ?
O2 Zn1 N3 85.17(14) . . ?
N4 Zn1 O1 86.80(14) . . ?
O2 Zn1 O1 80.43(11) . . ?
N3 Zn1 O1 150.17(18) . . ?
N4 Zn1 Cl3 102.43(15) . . ?
O2 Zn1 Cl3 108.30(10) . . ?
N3 Zn1 Cl3 104.00(15) . . ?
O1 Zn1 Cl3 105.28(11) . . ?
N4 Zn1 In1 114.49(13) . . ?
O2 Zn1 In1 41.62(7) . . ?
N3 Zn1 In1 114.24(14) . . ?
O1 Zn1 In1 41.68(8) . . ?
Cl3 Zn1 In1 124.13(7) . . ?
O2 In1 O1 82.52(11) . . ?
O2 In1 N1 173.57(12) . . ?
O1 In1 N1 91.20(12) . . ?
O2 In1 N2 91.33(11) . . ?
O1 In1 N2 173.45(12) . . ?
N1 In1 N2 94.90(12) . . ?
O2 In1 Cl1A 87.70(11) . . ?
O1 In1 Cl1A 85.18(12) . . ?
N1 In1 Cl1A 90.46(12) . . ?
N2 In1 Cl1A 92.37(12) . . ?
O2 In1 Cl2 92.72(9) . . ?
O1 In1 Cl2 93.36(9) . . ?
N1 In1 Cl2 88.95(10) . . ?
N2 In1 Cl2 89.14(10) . . ?
Cl1A In1 Cl2 178.42(9) . . ?
O2 In1 Zn1 42.58(8) . . ?
O1 In1 Zn1 42.93(8) . . ?
N1 In1 Zn1 131.03(9) . . ?
N2 In1 Zn1 130.53(9) . . ?
Cl1A In1 Zn1 72.91(8) . . ?
Cl2 In1 Zn1 106.42(5) . . ?
Cl2 Zn2 N2 104.4(2) . . ?
Cl2 Zn2 O2 105.16(19) . . ?
N2 Zn2 O2 89.72(19) . . ?
Cl2 Zn2 N1 101.6(2) . . ?
N2 Zn2 N1 94.52(19) . . ?
O2 Zn2 N1 150.9(3) . . ?
Cl2 Zn2 O1 103.5(2) . . ?
N2 Zn2 O1 151.4(3) . . ?
O2 Zn2 O1 76.93(16) . . ?
N1 Zn2 O1 86.00(17) . . ?
Cl2 Zn2 In2 122.40(18) . . ?
N2 Zn2 In2 115.3(2) . . ?
O2 Zn2 In2 39.85(10) . . ?
N1 Zn2 In2 114.3(2) . . ?
O1 Zn2 In2 41.26(10) . . ?
O2 In2 O1 85.04(13) . . ?
O2 In2 N3 89.72(15) . . ?
O1 In2 N3 173.38(19) . . ?
O2 In2 N4 174.3(2) . . ?
O1 In2 N4 89.83(16) . . ?
N3 In2 N4 95.22(18) . . ?
O2 In2 Cl1B 88.0(3) . . ?
O1 In2 Cl1B 86.4(3) . . ?
N3 In2 Cl1B 97.5(3) . . ?
N4 In2 Cl1B 94.0(3) . . ?
O2 In2 Cl3 91.80(13) . . ?
O1 In2 Cl3 88.77(13) . . ?
N3 In2 Cl3 87.36(17) . . ?
N4 In2 Cl3 85.67(17) . . ?
Cl1B In2 Cl3 175.2(2) . . ?
O2 In2 Zn2 43.90(11) . . ?
O1 In2 Zn2 45.99(11) . . ?
N3 In2 Zn2 130.50(16) . . ?
N4 In2 Zn2 132.23(16) . . ?
Cl1B In2 Zn2 70.1(3) . . ?
Cl3 In2 Zn2 106.60(14) . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.175 0.000 0.500 1071 205 ' '
2 0.378 0.500 0.000 1070 205 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 2.659
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_a.res in P2(1)/c
CELL   12.9717   12.1675   33.7927     90.00    100.38     90.00
SPGR P21/c
# Solvent Accessible Volume =      2142
# Electrons Found in S.A.V. =       409
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.156 0.960 0.337 !       8.81 eA-3
C102 0.185 0.957 0.597 !       6.06 eA-3
C103 0.259 0.671 0.811 !       6.00 eA-3
C104 0.903 0.441 0.203 !       5.98 eA-3
C105 0.776 0.101 0.658 !       5.88 eA-3
C106 0.825 0.369 0.227 !       5.40 eA-3
Q107 0.454 0.723 0.698 !       4.61 eA-3
Q108 0.360 0.263 0.856 !       4.20 eA-3
C109 0.421 0.103 0.111 !       3.56 eA-3
C110 0.881 0.544 0.904 !       3.42 eA-3
C111 0.515 0.731 0.374 !       3.38 eA-3
Q112 0.312 0.191 0.843 !       3.34 eA-3
Q113 0.684 0.817 0.133 !       3.24 eA-3
C114 0.566 0.900 0.527 !       3.23 eA-3
C115 0.253 0.976 0.565 !       2.87 eA-3
C116 0.391 0.123 0.065 !       2.76 eA-3
Q117 0.376 0.156 0.864 !       2.68 eA-3
C118 0.455 0.513 0.970 !       2.66 eA-3
C119 0.126 0.429 0.046 !       2.41 eA-3
C120 0.111 0.400 0.057 !       2.37 eA-3
C121 0.312 0.254 0.085 !       2.28 eA-3
C122 0.514 0.146 0.065 !       2.27 eA-3
C123 0.437 0.315 0.556 !       2.23 eA-3
C124 0.467 0.771 0.908 !       2.20 eA-3
C125 0.498 0.515 0.032 !       2.15 eA-3
C126 0.528 0.915 0.493 !       2.15 eA-3
C127 0.770 0.561 0.961 !       1.93 eA-3
Q128 0.585 0.922 0.634 !       1.82 eA-3
Q129 0.310 0.414 0.359 !       1.66 eA-3
C130 0.407 0.267 0.116 !       1.47 eA-3
C131 0.410 0.264 0.053 !       1.29 eA-3
C132 0.582 0.943 0.480 !       1.27 eA-3
C133 0.783 0.072 0.696 !       1.24 eA-3
C134 0.267 0.280 0.098 !       1.20 eA-3
Q135 0.806 0.177 0.631 !       1.19 eA-3
Q136 0.593 0.160 0.991 !       1.10 eA-3
Q137 0.752 0.411 0.242 !       1.06 eA-3
Q138 0.260 0.064 0.407 !       1.02 eA-3
Q139 0.580 0.949 0.068 !       1.01 eA-3
C140 0.915 0.927 0.358 !       1.01 eA-3
Q141 0.483 0.701 0.149 !       1.00 eA-3
Q142 0.545 0.876 0.795 !       0.99 eA-3
Q143 0.532 0.762 0.134 !       0.98 eA-3
C144 0.099 0.670 0.766 !       0.96 eA-3
Q145 0.765 0.868 0.076 !       0.96 eA-3
Q146 0.498 0.358 0.838 !       0.95 eA-3
Q147 0.641 0.816 0.094 !       0.95 eA-3
Q148 0.230 0.677 0.445 !       0.92 eA-3
Q149 0.400 0.020 0.439 !       0.91 eA-3
Q150 0.771 0.810 0.163 !       0.89 eA-3
Q151 0.233 1.000 0.767 !       0.88 eA-3
C152 0.560 0.895 0.454 !       0.88 eA-3
Q153 0.629 0.512 0.820 !       0.87 eA-3
Q154 0.520 0.107 0.303 !       0.85 eA-3
Q155 0.044 0.634 0.803 !       0.85 eA-3
Q156 0.762 0.289 0.803 !       0.83 eA-3
Q157 0.477 0.219 0.229 !       0.83 eA-3
Q158 0.721 0.594 0.320 !       0.83 eA-3
C159 0.735 0.609 0.902 !       0.82 eA-3
Q160 0.172 0.903 0.679 !       0.82 eA-3
Q161 0.705 0.696 0.579 !       0.82 eA-3
C162 0.309 0.875 0.344 !       0.81 eA-3
Q163 0.406 0.175 0.353 !       0.81 eA-3
C164 0.452 0.172 0.612 !       0.80 eA-3
Q165 0.143 1.002 0.719 !       0.79 eA-3
Q166 0.292 0.763 0.118 !       0.79 eA-3
Q167 0.284 0.763 0.742 !       0.79 eA-3
C168 0.598 0.999 0.460 !       0.79 eA-3
Q169 0.891 0.644 0.866 !       0.78 eA-3
Q170 0.093 0.928 0.007 !       0.78 eA-3
C171 0.675 0.712 0.940 !       0.78 eA-3
Q172 0.976 0.732 0.359 !       0.78 eA-3
Q173 0.433 0.216 0.804 !       0.78 eA-3
Q174 0.629 0.310 0.305 !       0.77 eA-3
Q175 0.137 0.356 0.105 !       0.77 eA-3
Q176 0.388 0.561 0.273 !       0.76 eA-3
Q177 0.813 0.278 0.438 !       0.76 eA-3
Q178 0.949 0.822 0.555 !       0.75 eA-3
Q179 0.833 0.678 0.632 !       0.75 eA-3
Q180 0.909 0.723 0.038 !       0.74 eA-3
Q181 0.202 0.754 0.962 !       0.74 eA-3
Q182 0.389 0.213 0.429 !       0.74 eA-3
Q183 0.779 0.564 0.047 !       0.74 eA-3
Q184 0.274 0.842 0.155 !       0.73 eA-3
Q185 0.943 0.159 0.026 !       0.73 eA-3
Q186 0.768 0.801 0.729 !       0.73 eA-3
Q187 0.828 0.772 0.639 !       0.72 eA-3
Q188 0.998 0.418 0.670 !       0.72 eA-3
Q189 0.690 0.097 0.432 !       0.72 eA-3
Q190 0.189 0.783 0.133 !       0.72 eA-3
Q191 0.606 0.858 0.103 !       0.71 eA-3
Q192 0.735 0.726 0.680 !       0.71 eA-3
Q193 0.111 0.302 0.385 !       0.71 eA-3
Q194 0.268 0.518 0.350 !       0.71 eA-3
Q195 0.734 0.769 0.041 !       0.71 eA-3
Q196 0.574 0.512 0.415 !       0.71 eA-3
Q197 0.454 0.173 0.679 !       0.71 eA-3
Q198 0.125 0.880 0.985 !       0.70 eA-3
Q199 0.266 0.914 0.541 !       0.70 eA-3
;
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1939695'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;Amherst College
United States of America
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2017-12-15T13:48:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C46 H72 Cl3 Ga N10 O2 Zn'
_chemical_formula_weight         1038.57

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_Int_Tables_number      70
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   12.7804(5)
_cell_length_b                   35.8238(12)
_cell_length_c                   47.439(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21719.4(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9042
_cell_measurement_theta_min      4.575
_cell_measurement_theta_max      75.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             8736

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.67969
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.871

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0006963
_diffrn_orient_matrix_ub_12      0.0087692
_diffrn_orient_matrix_ub_13      -0.0317633
_diffrn_orient_matrix_ub_21      0.1203571
_diffrn_orient_matrix_ub_22      -0.002646
_diffrn_orient_matrix_ub_23      -0.0002406
_diffrn_orient_matrix_ub_31      -0.0074663
_diffrn_orient_matrix_ub_32      -0.0420293
_diffrn_orient_matrix_ub_33      -0.0066478
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.079
_diffrn_reflns_number            53839
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         3.727
_diffrn_reflns_theta_max         76.983
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             5691
_reflns_number_gt                4831
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+28.2702P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5691
_refine_ls_number_parameters     346
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.13104(14) 0.28689(5) 0.54421(4) 0.0328(4) Uani 1 1 d . . . . .
H1A H 0.128215 0.26138 0.552193 0.039 Uiso 1 1 calc R U . . .
H1B H 0.110988 0.285112 0.524097 0.039 Uiso 1 1 calc R U . . .
C2 C 0.30600(14) 0.27411(5) 0.52893(4) 0.0309(4) Uani 1 1 d . . . . .
H2A H 0.294109 0.279056 0.508652 0.037 Uiso 1 1 calc R U . . .
H2B H 0.282908 0.248251 0.53286 0.037 Uiso 1 1 calc R U . . .
C3 C 0.42045(14) 0.27715(5) 0.53498(4) 0.0295(4) Uani 1 1 d . . . . .
C4 C 0.47283(15) 0.24416(5) 0.54184(5) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.433384 0.221847 0.543897 0.041 Uiso 1 1 calc R U . . .
C5 C 0.58064(16) 0.24276(5) 0.54576(5) 0.0371(4) Uani 1 1 d . . . . .
C6 C 0.63451(15) 0.27602(5) 0.54164(5) 0.0353(4) Uani 1 1 d . . . . .
H6 H 0.708464 0.275983 0.543668 0.042 Uiso 1 1 calc R U . . .
C7 C 0.58492(14) 0.30943(5) 0.53467(4) 0.0305(4) Uani 1 1 d . . . . .
C8 C 0.47560(14) 0.31080(5) 0.53190(4) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.65351(14) 0.34256(5) 0.52863(4) 0.0332(4) Uani 1 1 d . . . . .
H9A H 0.727117 0.335841 0.532705 0.04 Uiso 1 1 calc R U . . .
H9B H 0.648546 0.348759 0.508341 0.04 Uiso 1 1 calc R U . . .
C10 C 0.71550(14) 0.40201(5) 0.54416(5) 0.0335(4) Uani 1 1 d . . . . .
H10A H 0.731417 0.407258 0.524122 0.04 Uiso 1 1 calc R U . . .
H10B H 0.777265 0.389358 0.552359 0.04 Uiso 1 1 calc R U . . .
C11 C 0.70000(15) 0.43909(6) 0.55939(5) 0.0356(4) Uani 1 1 d . . . . .
C12 C 0.6730(2) 0.43363(7) 0.59048(5) 0.0471(5) Uani 1 1 d . . . . .
H12A H 0.606677 0.420081 0.592076 0.071 Uiso 1 1 calc R U . . .
H12B H 0.666431 0.45804 0.599637 0.071 Uiso 1 1 calc R U . . .
H12C H 0.728654 0.419274 0.599677 0.071 Uiso 1 1 calc R U . . .
C13 C 0.80452(17) 0.46029(6) 0.55700(6) 0.0479(5) Uani 1 1 d . . . . .
H13A H 0.86051 0.445331 0.565459 0.072 Uiso 1 1 calc R U . . .
H13B H 0.799022 0.484198 0.566923 0.072 Uiso 1 1 calc R U . . .
H13C H 0.820503 0.464822 0.537083 0.072 Uiso 1 1 calc R U . . .
C14 C 0.74938(19) 0.31718(7) 0.61419(5) 0.0446(5) Uani 1 1 d . . . . .
C15 C 0.7807(3) 0.29344(8) 0.63731(6) 0.0604(7) Uani 1 1 d . . . . .
H15A H 0.742313 0.269805 0.636322 0.091 Uiso 1 1 calc R U . . .
H15B H 0.76517 0.305909 0.655211 0.091 Uiso 1 1 calc R U . . .
H15C H 0.856026 0.288507 0.636074 0.091 Uiso 1 1 calc R U . . .
C16 C 0.2661(2) 0.20737(9) 0.59356(6) 0.0609(7) Uani 1 1 d . . . . .
C17 C 0.2682(3) 0.16677(10) 0.59352(7) 0.0763(9) Uani 1 1 d . . . . .
H17A H 0.277501 0.157746 0.574178 0.114 Uiso 1 1 calc R U . . .
H17B H 0.202219 0.157189 0.601132 0.114 Uiso 1 1 calc R U . . .
H17C H 0.32649 0.158029 0.605223 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4999(3) 0.31751(9) 0.43325(6) 0.0629(7) Uani 1 1 d . . . . .
C19 C 0.4748(2) 0.31449(8) 0.46226(6) 0.0573(7) Uani 1 1 d . . . . .
H19A H 0.512816 0.293357 0.470477 0.086 Uiso 1 1 calc R U . . .
H19B H 0.399399 0.310477 0.464373 0.086 Uiso 1 1 calc R U . . .
H19C H 0.494961 0.337528 0.471985 0.086 Uiso 1 1 calc R U . . .
C20 C 0.63672(18) 0.20655(6) 0.55396(6) 0.0506(6) Uani 1 1 d D . . . .
N1 N 0.24093(11) 0.30041(4) 0.54583(4) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.62507(11) 0.37591(4) 0.54538(3) 0.0286(3) Uani 1 1 d . . . . .
N3 N 0.7244(2) 0.33537(7) 0.59578(5) 0.0582(6) Uani 1 1 d . . . . .
N4 N 0.2641(2) 0.23908(8) 0.59312(6) 0.0708(7) Uani 1 1 d . . . . .
N5 N 0.5204(4) 0.32044(14) 0.41007(7) 0.1171(15) Uani 1 1 d . . . . .
O1 O 0.42528(9) 0.34310(3) 0.52513(3) 0.0272(3) Uani 1 1 d . . . . .
Cl1 Cl 0.20939(4) 0.34165(2) 0.48537(2) 0.04912(15) Uani 1 1 d . . . . .
C21A C 0.5608(4) 0.17620(12) 0.56379(16) 0.080(2) Uani 0.656(6) 1 d D . P A 1
H21A H 0.520115 0.16718 0.547662 0.12 Uiso 0.656(6) 1 calc R U P A 1
H21B H 0.513389 0.186546 0.578008 0.12 Uiso 0.656(6) 1 calc R U P A 1
H21C H 0.600413 0.155433 0.57198 0.12 Uiso 0.656(6) 1 calc R U P A 1
C22A C 0.7094(5) 0.19489(15) 0.53226(11) 0.080(2) Uani 0.656(6) 1 d D . P A 1
H22A H 0.747002 0.172566 0.538565 0.12 Uiso 0.656(6) 1 calc R U P A 1
H22B H 0.75951 0.21501 0.528598 0.12 Uiso 0.656(6) 1 calc R U P A 1
H22C H 0.670757 0.189206 0.514938 0.12 Uiso 0.656(6) 1 calc R U P A 1
C23A C 0.7035(4) 0.21548(11) 0.58209(10) 0.0600(12) Uani 0.656(6) 1 d D . P A 1
H23A H 0.740755 0.192931 0.588088 0.09 Uiso 0.656(6) 1 calc R U P A 1
H23B H 0.656091 0.223592 0.597125 0.09 Uiso 0.656(6) 1 calc R U P A 1
H23C H 0.754131 0.235335 0.578105 0.09 Uiso 0.656(6) 1 calc R U P A 1
C21B C 0.6060(6) 0.17563(19) 0.52864(18) 0.061(2) Uani 0.344(6) 1 d D . P A 2
H21D H 0.644277 0.152308 0.531886 0.091 Uiso 0.344(6) 1 calc R U P A 2
H21E H 0.625312 0.185846 0.510196 0.091 Uiso 0.344(6) 1 calc R U P A 2
H21F H 0.530634 0.170694 0.529077 0.091 Uiso 0.344(6) 1 calc R U P A 2
C22B C 0.7546(5) 0.2084(2) 0.5505(3) 0.104(6) Uani 0.344(6) 1 d D . P A 2
H22D H 0.784141 0.224588 0.565163 0.157 Uiso 0.344(6) 1 calc R U P A 2
H22E H 0.771594 0.218532 0.53191 0.157 Uiso 0.344(6) 1 calc R U P A 2
H22F H 0.784105 0.183267 0.552343 0.157 Uiso 0.344(6) 1 calc R U P A 2
C23B C 0.5972(10) 0.1912(3) 0.5795(2) 0.093(5) Uani 0.344(6) 1 d D . P A 2
H23D H 0.63103 0.167093 0.583143 0.139 Uiso 0.344(6) 1 calc R U P A 2
H23E H 0.521447 0.187547 0.577865 0.139 Uiso 0.344(6) 1 calc R U P A 2
H23F H 0.611943 0.208287 0.595138 0.139 Uiso 0.344(6) 1 calc R U P A 2
Zn1 Zn 0.26236(14) 0.35364(5) 0.52653(3) 0.0280(3) Uani 0.5 1 d . . P B 3
Ga1 Ga 0.27515(12) 0.35480(5) 0.53503(2) 0.0263(2) Uani 0.5 1 d . . P B 4
Cl2 Cl 0.33287(8) 0.36655(3) 0.58172(2) 0.03480(19) Uani 0.5 1 d . . P B 4
H101 H 0.615(2) 0.3686(7) 0.5632(6) 0.038(6) Uiso 1 1 d . . . . .
H100 H 0.260(2) 0.2986(7) 0.5634(6) 0.041(7) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.487(2) . ?
C1 C11 1.527(3) 2 ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N1 1.490(2) . ?
C2 C3 1.494(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.397(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.95 . ?
C5 C6 1.390(3) . ?
C5 C20 1.532(3) . ?
C6 C7 1.394(3) . ?
C6 H6 0.95 . ?
C7 C8 1.404(3) . ?
C7 C9 1.503(3) . ?
C8 O1 1.362(2) . ?
C9 N2 1.480(2) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 N2 1.488(2) . ?
C10 C11 1.525(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.527(3) . ?
C11 C13 1.541(3) . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N3 1.136(3) . ?
C14 C15 1.445(3) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N4 1.136(4) . ?
C16 C17 1.455(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 N5 1.135(5) . ?
C18 C19 1.417(4) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C23B 1.424(9) . ?
C20 C22A 1.448(5) . ?
C20 C22B 1.516(7) . ?
C20 C21A 1.530(5) . ?
C20 C23A 1.616(5) . ?
C20 C21B 1.680(7) . ?
N1 Ga1 2.062(2) . ?
N1 Zn1 2.133(2) . ?
N1 H100 0.87(3) . ?
N2 Ga1 2.099(2) 2 ?
N2 Zn1 2.103(2) 2 ?
N2 H101 0.90(3) . ?
O1 Ga1 2.019(2) . ?
O1 Ga1 2.026(2) 2 ?
O1 Zn1 2.069(2) 2 ?
O1 Zn1 2.117(2) . ?
Cl1 Zn1 2.1110(13) . ?
Cl1 Ga1 2.5455(12) . ?
C21A H21A 0.98 . ?
C21A H21B 0.98 . ?
C21A H21C 0.98 . ?
C22A H22A 0.98 . ?
C22A H22B 0.98 . ?
C22A H22C 0.98 . ?
C23A H23A 0.98 . ?
C23A H23B 0.98 . ?
C23A H23C 0.98 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22B H22D 0.98 . ?
C22B H22E 0.98 . ?
C22B H22F 0.98 . ?
C23B H23D 0.98 . ?
C23B H23E 0.98 . ?
C23B H23F 0.98 . ?
Ga1 Cl2 2.3721(13) . ?
Ga1 Ga1 2.934(3) 2 ?
Cl2 Cl2 1.2355(19) 2 ?

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
N1 C1 C11 115.64(15) . 2 ?
N1 C1 H1A 108.4 . . ?
C11 C1 H1A 108.4 2 . ?
N1 C1 H1B 108.4 . . ?
C11 C1 H1B 108.4 2 . ?
H1A C1 H1B 107.4 . . ?
N1 C2 C3 113.38(15) . . ?
N1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C8 120.67(17) . . ?
C4 C3 C2 116.88(16) . . ?
C8 C3 C2 122.27(17) . . ?
C5 C4 C3 122.43(18) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 116.17(18) . . ?
C6 C5 C20 121.98(18) . . ?
C4 C5 C20 121.85(18) . . ?
C5 C6 C7 122.96(18) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 120.32(17) . . ?
C6 C7 C9 117.25(17) . . ?
C8 C7 C9 122.33(17) . . ?
O1 C8 C7 121.45(16) . . ?
O1 C8 C3 121.11(16) . . ?
C7 C8 C3 117.36(17) . . ?
N2 C9 C7 113.07(15) . . ?
N2 C9 H9A 109 . . ?
C7 C9 H9A 109 . . ?
N2 C9 H9B 109 . . ?
C7 C9 H9B 109 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 115.35(16) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C1 110.83(16) . 2 ?
C10 C11 C12 112.05(18) . . ?
C1 C11 C12 111.98(18) 2 . ?
C10 C11 C13 106.37(17) . . ?
C1 C11 C13 106.00(17) 2 . ?
C12 C11 C13 109.26(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 179.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 178.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 179.1(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23B C20 C22B 117.4(6) . . ?
C22A C20 C21A 114.7(4) . . ?
C23B C20 C5 112.2(4) . . ?
C22A C20 C5 111.3(3) . . ?
C22B C20 C5 113.6(4) . . ?
C21A C20 C5 112.5(2) . . ?
C22A C20 C23A 107.8(3) . . ?
C21A C20 C23A 102.9(4) . . ?
C5 C20 C23A 106.8(2) . . ?
C23B C20 C21B 105.7(6) . . ?
C22B C20 C21B 100.6(5) . . ?
C5 C20 C21B 105.5(3) . . ?
C1 N1 C2 107.06(14) . . ?
C1 N1 Ga1 119.67(12) . . ?
C2 N1 Ga1 110.20(12) . . ?
C1 N1 Zn1 112.96(12) . . ?
C2 N1 Zn1 105.22(12) . . ?
C1 N1 H100 106.6(18) . . ?
C2 N1 H100 108.5(18) . . ?
Ga1 N1 H100 104.4(18) . . ?
Zn1 N1 H100 116.2(18) . . ?
C9 N2 C10 107.20(14) . . ?
C9 N2 Ga1 111.41(12) . 2 ?
C10 N2 Ga1 119.64(12) . 2 ?
C9 N2 Zn1 104.97(12) . 2 ?
C10 N2 Zn1 114.41(12) . 2 ?
C9 N2 H101 107.8(16) . . ?
C10 N2 H101 109.2(17) . . ?
Ga1 N2 H101 100.9(17) 2 . ?
Zn1 N2 H101 112.8(17) 2 . ?
C8 O1 Ga1 124.76(12) . . ?
C8 O1 Ga1 125.45(12) . 2 ?
C8 O1 Zn1 126.43(12) . 2 ?
C8 O1 Zn1 127.48(12) . . ?
Zn1 O1 Zn1 102.32(8) 2 . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O1 Zn1 N2 90.81(9) 2 2 ?
O1 Zn1 Cl1 106.35(8) 2 . ?
N2 Zn1 Cl1 101.33(8) 2 . ?
O1 Zn1 O1 77.56(8) 2 . ?
N2 Zn1 O1 153.77(8) 2 . ?
Cl1 Zn1 O1 104.48(8) . . ?
O1 Zn1 N1 152.59(8) 2 . ?
N2 Zn1 N1 91.25(9) 2 . ?
Cl1 Zn1 N1 100.02(8) . . ?
O1 Zn1 N1 88.87(8) . . ?
O1 Ga1 O1 80.81(8) . 2 ?
O1 Ga1 N1 93.61(9) . . ?
O1 Ga1 N1 174.00(10) 2 . ?
O1 Ga1 N2 172.74(10) . 2 ?
O1 Ga1 N2 92.12(9) 2 2 ?
N1 Ga1 N2 93.38(9) . 2 ?
O1 Ga1 Cl2 87.62(6) . . ?
O1 Ga1 Cl2 87.47(6) 2 . ?
N1 Ga1 Cl2 90.09(7) . . ?
N2 Ga1 Cl2 90.44(7) 2 . ?
O1 Ga1 Cl1 93.44(6) . . ?
O1 Ga1 Cl1 93.40(6) 2 . ?
N1 Ga1 Cl1 89.14(7) . . ?
N2 Ga1 Cl1 88.59(6) 2 . ?
Cl2 Ga1 Cl1 178.73(9) . . ?
O1 Ga1 Ga1 43.60(5) . 2 ?
O1 Ga1 Ga1 43.42(5) 2 2 ?
N1 Ga1 Ga1 130.59(10) . 2 ?
N2 Ga1 Ga1 129.30(10) 2 2 ?
Cl1 Ga1 Ga1 112.25(4) . 2 ?
Cl2 Cl2 Ga1 110.97(5) 2 . ?


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1939694'
loop_
_audit_author_name
_audit_author_address
'Christopher Durr'
;Amherst College
United States of America
;
_audit_update_record             
;
2019-07-10 deposited with the CCDC.	2019-10-22 downloaded from the CCDC.
;

_audit_creation_date             2018-02-06T11:07:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C42 H66 Al Cl3 N8 O2 Zn'
_chemical_formula_weight         913.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.38570(10)
_cell_length_b                   20.9174(3)
_cell_length_c                   18.7557(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.8890(10)
_cell_angle_gamma                90
_cell_volume                     4649.58(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12901
_cell_measurement_theta_min      4.197
_cell_measurement_theta_max      75.911

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1936

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.62245
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   0.92

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0168775
_diffrn_orient_matrix_ub_12      -0.0729931
_diffrn_orient_matrix_ub_13      0.000954
_diffrn_orient_matrix_ub_21      -0.0670592
_diffrn_orient_matrix_ub_22      -0.0067398
_diffrn_orient_matrix_ub_23      0.0571303
_diffrn_orient_matrix_ub_31      -0.110051
_diffrn_orient_matrix_ub_32      -0.0070492
_diffrn_orient_matrix_ub_33      -0.0640694
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_number            29741
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.227
_diffrn_reflns_theta_max         76.128
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             4852
_reflns_number_gt                4532
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+15.6548P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4852
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.108
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.08983(19) 0.62682(12) 0.67702(13) 0.0197(5) Uani 1 1 d . . . . .
H1A H 0.056697 0.669837 0.677512 0.024 Uiso 1 1 calc R U . . .
H1B H 0.114683 0.611227 0.729086 0.024 Uiso 1 1 calc R U . . .
C1A C 0.3312(3) 0.53677(16) 0.8373(2) 0.0392(7) Uani 1 1 d . . . . .
C1C C 0.4098(3) 0.89138(16) 0.61176(18) 0.0370(7) Uani 1 1 d . . . . .
C2 C 0.27042(19) 0.67796(13) 0.69983(13) 0.0201(5) Uani 1 1 d . . . . .
H2A H 0.27026 0.670002 0.751836 0.024 Uiso 1 1 calc R U . . .
H2B H 0.244165 0.72231 0.686783 0.024 Uiso 1 1 calc R U . . .
C2A C 0.3734(3) 0.5402(2) 0.9182(2) 0.0551(10) Uani 1 1 d . . . . .
H2A1 H 0.381998 0.585114 0.933757 0.083 Uiso 1 1 calc R U . . .
H2A2 H 0.446732 0.51871 0.935094 0.083 Uiso 1 1 calc R U . . .
H2A3 H 0.319946 0.519168 0.940125 0.083 Uiso 1 1 calc R U . . .
C2C C 0.3987(3) 0.82395(16) 0.62316(19) 0.0412(7) Uani 1 1 d . . . . .
H2C1 H 0.419623 0.799994 0.584247 0.062 Uiso 1 1 calc R U . . .
H2C2 H 0.320401 0.814203 0.620874 0.062 Uiso 1 1 calc R U . . .
H2C3 H 0.44861 0.811735 0.672109 0.062 Uiso 1 1 calc R U . . .
C3 C 0.38848(19) 0.67133(12) 0.69482(13) 0.0189(5) Uani 1 1 d . . . . .
C4 C 0.4752(2) 0.66942(13) 0.76130(13) 0.0214(5) Uani 1 1 d . . . . .
H4 H 0.456542 0.672205 0.806873 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5881(2) 0.66361(12) 0.76395(13) 0.0205(5) Uani 1 1 d . . . . .
C6 C 0.6101(2) 0.65825(12) 0.69593(13) 0.0202(5) Uani 1 1 d . . . . .
H6 H 0.685968 0.652149 0.695618 0.024 Uiso 1 1 calc R U . . .
C7 C 0.5260(2) 0.66138(12) 0.62773(13) 0.0194(5) Uani 1 1 d . . . . .
C8 C 0.41269(19) 0.66876(11) 0.62602(12) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.6797(2) 0.66153(14) 0.83919(13) 0.0241(5) Uani 1 1 d . . . . .
C10 C 0.6566(3) 0.60594(18) 0.88571(17) 0.0430(8) Uani 1 1 d . . . . .
H10A H 0.58509 0.613311 0.896931 0.065 Uiso 1 1 calc R U . . .
H10B H 0.717942 0.602904 0.932346 0.065 Uiso 1 1 calc R U . . .
H10C H 0.65192 0.566004 0.857661 0.065 Uiso 1 1 calc R U . . .
C11 C 0.6774(2) 0.72484(16) 0.88037(16) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.603577 0.730094 0.888974 0.052 Uiso 1 1 calc R U . . .
H11B H 0.690818 0.760486 0.8501 0.052 Uiso 1 1 calc R U . . .
H11C H 0.736432 0.72431 0.928291 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7977(2) 0.65340(18) 0.83005(15) 0.0370(7) Uani 1 1 d . . . . .
H12A H 0.853725 0.653351 0.879225 0.056 Uiso 1 1 calc R U . . .
H12B H 0.813344 0.688807 0.800304 0.056 Uiso 1 1 calc R U . . .
H12C H 0.801574 0.61283 0.804782 0.056 Uiso 1 1 calc R U . . .
C13 C 0.5653(2) 0.66039(14) 0.55891(13) 0.0230(5) Uani 1 1 d . . . . .
H13A H 0.569002 0.704971 0.542042 0.028 Uiso 1 1 calc R U . . .
H13B H 0.642858 0.642794 0.572394 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5629(2) 0.61192(13) 0.44344(13) 0.0223(5) Uani 1 1 d . . . . .
H14A H 0.62717 0.583956 0.468536 0.027 Uiso 1 1 calc R U . . .
H14B H 0.59445 0.653526 0.434193 0.027 Uiso 1 1 calc R U . . .
C15 C 0.5019(2) 0.58220(12) 0.36851(13) 0.0203(5) Uani 1 1 d . . . . .
C16 C 0.4569(3) 0.51545(14) 0.37653(17) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.519967 0.487236 0.40102 0.05 Uiso 1 1 calc R U . . .
H16B H 0.417717 0.498449 0.327094 0.05 Uiso 1 1 calc R U . . .
H16C H 0.404273 0.517817 0.406622 0.05 Uiso 1 1 calc R U . . .
C17 C 0.5902(2) 0.57667(16) 0.32547(15) 0.0307(6) Uani 1 1 d . . . . .
H17A H 0.618263 0.619348 0.318615 0.046 Uiso 1 1 calc R U . . .
H17B H 0.555333 0.557179 0.276678 0.046 Uiso 1 1 calc R U . . .
H17C H 0.653106 0.549968 0.353735 0.046 Uiso 1 1 calc R U . . .
N1 N 0.19067(16) 0.63284(11) 0.64949(11) 0.0182(4) Uani 1 1 d . . . . .
N1A N 0.2976(3) 0.53512(16) 0.77450(17) 0.0492(7) Uani 1 1 d . . . . .
N1C N 0.4185(3) 0.94437(16) 0.6021(2) 0.0654(10) Uani 1 1 d . . . . .
N2 N 0.49374(17) 0.62273(11) 0.49571(11) 0.0193(4) Uani 1 1 d . . . . .
O1 O 0.32849(13) 0.67533(8) 0.56072(9) 0.0187(3) Uani 1 1 d . . . . .
Al1 Al 0.3258(2) 0.65353(13) 0.46054(16) 0.0186(5) Uani 0.5 1 d D . P A 1
Cl1A Cl 0.3923(2) 0.75428(10) 0.44043(16) 0.0243(5) Uani 0.5 1 d D . P A 1
Cl2 Cl 0.26737(10) 0.54721(6) 0.48266(6) 0.0222(2) Uani 0.5 1 d D . P A 1
Zn1 Zn 0.34539(10) 0.67574(5) 0.45540(7) 0.0169(2) Uani 0.5 1 d . . P A 2
Cl1B Cl 0.4019(2) 0.77726(10) 0.43806(16) 0.0269(5) Uani 0.5 1 d . . P A 2
H100 H 0.222(3) 0.5937(16) 0.6542(17) 0.028(8) Uiso 1 1 d . . . . .
H101 H 0.481(3) 0.5840(18) 0.5135(19) 0.039(9) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.489(3) . ?
C1 C15 1.525(3) 2_556 ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C1A N1A 1.130(4) . ?
C1A C2A 1.456(5) . ?
C1C N1C 1.133(5) . ?
C1C C2C 1.439(5) . ?
C2 N1 1.489(3) . ?
C2 C3 1.499(3) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C2C H2C1 0.98 . ?
C2C H2C2 0.98 . ?
C2C H2C3 0.98 . ?
C3 C4 1.390(3) . ?
C3 C8 1.408(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.95 . ?
C5 C6 1.384(3) . ?
C5 C9 1.533(3) . ?
C6 C7 1.397(3) . ?
C6 H6 0.95 . ?
C7 C8 1.403(3) . ?
C7 C13 1.506(3) . ?
C8 O1 1.365(3) . ?
C9 C12 1.530(4) . ?
C9 C10 1.530(4) . ?
C9 C11 1.538(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N2 1.484(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N2 1.494(3) . ?
C14 C15 1.522(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.527(4) . ?
C15 C17 1.541(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
N1 Al1 2.060(3) 2_556 ?
N1 Zn1 2.089(2) 2_556 ?
N1 H100 0.90(3) . ?
N2 Zn1 2.090(2) . ?
N2 Al1 2.093(3) . ?
N2 H101 0.91(4) . ?
O1 Al1 1.891(3) 2_556 ?
O1 Al1 1.924(3) . ?
O1 Zn1 2.046(2) . ?
O1 Zn1 2.086(2) 2_556 ?
Al1 Cl1A 2.333(3) . ?
Al1 Cl2 2.412(3) . ?
Al1 Al1 2.707(5) 2_556 ?
Cl2 Cl2 0.878(2) 2_556 ?
Zn1 Cl1B 2.289(2) . ?

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
N1 C1 C15 114.88(19) . 2_556 ?
N1 C1 H1A 108.5 . . ?
C15 C1 H1A 108.5 2_556 . ?
N1 C1 H1B 108.5 . . ?
C15 C1 H1B 108.5 2_556 . ?
H1A C1 H1B 107.5 . . ?
N1A C1A C2A 178.8(4) . . ?
N1C C1C C2C 179.4(4) . . ?
N1 C2 C3 112.41(19) . . ?
N1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C4 C3 C8 120.4(2) . . ?
C4 C3 C2 117.4(2) . . ?
C8 C3 C2 122.2(2) . . ?
C3 C4 C5 122.8(2) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 116.1(2) . . ?
C6 C5 C9 123.7(2) . . ?
C4 C5 C9 120.2(2) . . ?
C5 C6 C7 123.1(2) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 C13 116.3(2) . . ?
C8 C7 C13 123.5(2) . . ?
O1 C8 C7 122.0(2) . . ?
O1 C8 C3 120.5(2) . . ?
C7 C8 C3 117.5(2) . . ?
C12 C9 C10 108.8(3) . . ?
C12 C9 C5 112.1(2) . . ?
C10 C9 C5 109.6(2) . . ?
C12 C9 C11 108.0(2) . . ?
C10 C9 C11 109.5(2) . . ?
C5 C9 C11 108.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C7 115.1(2) . . ?
N2 C13 H13A 108.5 . . ?
C7 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C7 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C15 116.3(2) . . ?
N2 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
N2 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C1 110.9(2) . 2_556 ?
C14 C15 C16 112.3(2) . . ?
C1 C15 C16 112.4(2) 2_556 . ?
C14 C15 C17 106.1(2) . . ?
C1 C15 C17 106.2(2) 2_556 . ?
C16 C15 C17 108.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 N1 C1 107.60(18) . . ?
C2 N1 Al1 110.89(17) . 2_556 ?
C1 N1 Al1 121.09(17) . 2_556 ?
C2 N1 Zn1 104.24(15) . 2_556 ?
C1 N1 Zn1 113.05(15) . 2_556 ?
Al1 N1 Zn1 15.09(6) 2_556 2_556 ?
C2 N1 H100 109(2) . . ?
C1 N1 H100 106(2) . . ?
Al1 N1 H100 102(2) 2_556 . ?
Zn1 N1 H100 117(2) 2_556 . ?
C13 N2 C14 106.32(19) . . ?
C13 N2 Zn1 105.43(16) . . ?
C14 N2 Zn1 117.00(15) . . ?
C13 N2 Al1 113.40(17) . . ?
C14 N2 Al1 123.11(17) . . ?
C13 N2 H101 108(2) . . ?
C14 N2 H101 108(2) . . ?
Zn1 N2 H101 112(2) . . ?
Al1 N2 H101 97(2) . . ?
C8 O1 Al1 128.79(17) . 2_556 ?
C8 O1 Al1 130.11(17) . . ?
Al1 O1 Al1 90.41(13) 2_556 . ?
C8 O1 Zn1 126.92(14) . . ?
C8 O1 Zn1 128.15(14) . 2_556 ?
Al1 O1 Zn1 14.73(7) 2_556 2_556 ?
Al1 O1 Zn1 97.76(12) . 2_556 ?
Zn1 O1 Zn1 104.53(8) . 2_556 ?
O1 Al1 O1 83.03(13) 2_556 . ?
O1 Al1 N1 92.28(14) 2_556 2_556 ?
O1 Al1 N1 175.28(18) . 2_556 ?
O1 Al1 N2 172.61(17) 2_556 . ?
O1 Al1 N2 91.80(14) . . ?
N1 Al1 N2 92.93(13) 2_556 . ?
O1 Al1 Cl1A 97.51(14) 2_556 . ?
O1 Al1 Cl1A 92.12(13) . . ?
N1 Al1 Cl1A 87.97(13) 2_556 . ?
N2 Al1 Cl1A 87.93(13) . . ?
O1 Al1 Cl2 85.60(11) 2_556 . ?
O1 Al1 Cl2 88.37(11) . . ?
N1 Al1 Cl2 91.80(12) 2_556 . ?
N2 Al1 Cl2 88.99(12) . . ?
Cl1A Al1 Cl2 176.89(15) . . ?
O1 Al1 Al1 45.29(9) 2_556 2_556 ?
O1 Al1 Al1 44.30(9) . 2_556 ?
N1 Al1 Al1 131.71(18) 2_556 2_556 ?
N2 Al1 Al1 127.68(18) . 2_556 ?
Cl1A Al1 Al1 114.95(10) . 2_556 ?
Cl2 Al1 Al1 67.39(7) . 2_556 ?
Cl2 Cl2 Al1 111.32(8) 2_556 . ?
O1 Zn1 O1 75.46(8) . 2_556 ?
O1 Zn1 N1 148.60(9) . 2_556 ?
O1 Zn1 N1 86.13(8) 2_556 2_556 ?
O1 Zn1 N2 88.53(9) . . ?
O1 Zn1 N2 144.32(10) 2_556 . ?
N1 Zn1 N2 92.16(9) 2_556 . ?
O1 Zn1 Cl1B 105.22(10) . . ?
O1 Zn1 Cl1B 109.20(10) 2_556 . ?
N1 Zn1 Cl1B 104.78(11) 2_556 . ?
N2 Zn1 Cl1B 105.69(11) . . ?


