# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_l1340a
_database_code_depnum_ccdc_archive 'CCDC 2495948'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 Cl2 N2 Zn'
_chemical_formula_sum            'C32 H34 Cl2 N2 Zn'
_chemical_formula_weight         582.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8450(5)
_cell_length_b                   15.5635(6)
_cell_length_c                   17.1300(6)
_cell_angle_alpha                94.992(2)
_cell_angle_beta                 105.904(2)
_cell_angle_gamma                109.654(2)
_cell_volume                     3040.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35042
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      25.55

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.0232558 0.0574881 -0.0234236 -0.0450023 0.0257107 0.0280425
0.0711412 0.0295869 0.0499738

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.006
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60479
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         25.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11335
_reflns_number_gt                8215
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+1.4672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11335
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18416(2) 0.94660(2) 0.42978(2) 0.02328(9) Uani 1 1 d . . . . .
Cl11 Cl 0.20044(6) 1.00664(5) 0.31976(4) 0.03424(17) Uani 1 1 d . . . . .
Cl21 Cl 0.18451(6) 1.03571(5) 0.53814(4) 0.03399(17) Uani 1 1 d . . . . .
N11 N 0.05450(17) 0.81700(14) 0.40161(12) 0.0215(5) Uani 1 1 d . . . . .
N21 N 0.31033(17) 0.89278(14) 0.47456(12) 0.0214(5) Uani 1 1 d . . . . .
C11 C -0.0477(2) 0.80169(19) 0.41574(15) 0.0268(6) Uani 1 1 d . . . . .
H11 H -0.062010 0.853272 0.437513 0.032 Uiso 1 1 calc R U . . .
C21 C -0.1319(2) 0.71407(19) 0.39975(16) 0.0297(6) Uani 1 1 d . . . . .
H21 H -0.203683 0.705517 0.409525 0.036 Uiso 1 1 calc R U . . .
C31 C -0.1111(2) 0.63846(19) 0.36929(16) 0.0305(6) Uani 1 1 d . . . . .
H31 H -0.167984 0.577239 0.358409 0.037 Uiso 1 1 calc R U . . .
C41 C -0.0057(2) 0.65339(18) 0.35484(15) 0.0255(6) Uani 1 1 d . . . . .
H41 H 0.011000 0.602453 0.334523 0.031 Uiso 1 1 calc R U . . .
C51 C 0.0748(2) 0.74371(16) 0.37050(14) 0.0196(5) Uani 1 1 d . . . . .
C61 C 0.1907(2) 0.76453(16) 0.35793(15) 0.0190(5) Uani 1 1 d . . . . .
C71 C 0.29278(19) 0.80715(16) 0.43631(14) 0.0185(5) Uani 1 1 d . . . . .
C81 C 0.3579(2) 0.75745(18) 0.47176(16) 0.0241(6) Uani 1 1 d . . . . .
H81 H 0.344479 0.697204 0.444095 0.029 Uiso 1 1 calc R U . . .
C91 C 0.4439(2) 0.79723(19) 0.54896(16) 0.0274(6) Uani 1 1 d . . . . .
H91 H 0.488082 0.763570 0.575400 0.033 Uiso 1 1 calc R U . . .
C101 C 0.4638(2) 0.88589(18) 0.58635(16) 0.0278(6) Uani 1 1 d . . . . .
H101 H 0.523691 0.914941 0.638025 0.033 Uiso 1 1 calc R U . . .
C111 C 0.3961(2) 0.93162(18) 0.54792(16) 0.0266(6) Uani 1 1 d . . . . .
H111 H 0.410080 0.992740 0.573864 0.032 Uiso 1 1 calc R U . . .
C121 C 0.1997(2) 0.74346(16) 0.28361(15) 0.0198(5) Uani 1 1 d . . . . .
C131 C 0.0918(2) 0.70340(17) 0.20819(15) 0.0217(5) Uani 1 1 d . . . . .
C141 C 0.0304(2) 0.75869(19) 0.18139(16) 0.0297(6) Uani 1 1 d . . . . .
H141 H 0.056488 0.820656 0.210850 0.036 Uiso 1 1 calc R U . . .
C151 C -0.0689(2) 0.7251(2) 0.11196(17) 0.0330(7) Uani 1 1 d . . . . .
H151 H -0.109093 0.764991 0.094759 0.040 Uiso 1 1 calc R U . . .
C161 C -0.1111(2) 0.6352(2) 0.06702(16) 0.0307(6) Uani 1 1 d . . . . .
C171 C -0.0493(2) 0.5799(2) 0.09510(18) 0.0397(7) Uani 1 1 d . . . . .
H171 H -0.076264 0.517556 0.066228 0.048 Uiso 1 1 calc R U . . .
C181 C 0.0515(2) 0.61307(19) 0.16467(17) 0.0349(7) Uani 1 1 d . . . . .
H181 H 0.092248 0.573587 0.181997 0.042 Uiso 1 1 calc R U . . .
C191 C 0.3147(2) 0.76842(17) 0.26773(14) 0.0202(5) Uani 1 1 d . . . . .
C201 C 0.3902(2) 0.86116(18) 0.28571(15) 0.0250(6) Uani 1 1 d . . . . .
H201 H 0.371508 0.907482 0.312220 0.030 Uiso 1 1 calc R U . . .
C211 C 0.4924(2) 0.88686(18) 0.26541(15) 0.0271(6) Uani 1 1 d . . . . .
H211 H 0.541888 0.950771 0.277811 0.033 Uiso 1 1 calc R U . . .
C221 C 0.5243(2) 0.82168(18) 0.22745(15) 0.0232(6) Uani 1 1 d . . . . .
C231 C 0.4485(2) 0.72915(18) 0.21075(16) 0.0266(6) Uani 1 1 d . . . . .
H231 H 0.467999 0.682576 0.185534 0.032 Uiso 1 1 calc R U . . .
C241 C 0.3454(2) 0.70271(17) 0.22967(16) 0.0248(6) Uani 1 1 d . . . . .
H241 H 0.295265 0.638919 0.216437 0.030 Uiso 1 1 calc R U . . .
C251 C -0.2237(2) 0.5967(2) -0.00830(18) 0.0423(8) Uani 1 1 d . . . . .
C261 C -0.2495(3) 0.6755(3) -0.0478(2) 0.0644(11) Uani 1 1 d . . . . .
H26A H -0.316550 0.648664 -0.098698 0.097 Uiso 1 1 calc R U . . .
H26B H -0.181020 0.714016 -0.060856 0.097 Uiso 1 1 calc R U . . .
H26C H -0.267309 0.713905 -0.008879 0.097 Uiso 1 1 calc R U . . .
C271 C -0.3237(3) 0.5440(4) 0.0207(3) 0.109(2) Uani 1 1 d . . . . .
H27A H -0.331361 0.586135 0.062811 0.163 Uiso 1 1 calc R U . . .
H27B H -0.308432 0.492674 0.044420 0.163 Uiso 1 1 calc R U . . .
H27C H -0.396312 0.518986 -0.026417 0.163 Uiso 1 1 calc R U . . .
C281 C -0.2109(3) 0.5337(3) -0.0759(2) 0.0632(11) Uani 1 1 d . . . . .
H28A H -0.207305 0.476833 -0.056808 0.095 Uiso 1 1 calc R U . . .
H28B H -0.138959 0.566532 -0.087788 0.095 Uiso 1 1 calc R U . . .
H28C H -0.278107 0.517333 -0.126205 0.095 Uiso 1 1 calc R U . . .
C291 C 0.6347(2) 0.84777(19) 0.20176(16) 0.0289(6) Uani 1 1 d . . . . .
C301 C 0.7057(2) 0.9518(2) 0.22375(18) 0.0403(8) Uani 1 1 d . . . . .
H30A H 0.773811 0.964938 0.204794 0.060 Uiso 1 1 calc R U . . .
H30B H 0.731787 0.973012 0.283915 0.060 Uiso 1 1 calc R U . . .
H30C H 0.657165 0.984641 0.196733 0.060 Uiso 1 1 calc R U . . .
C311 C 0.7119(2) 0.7976(2) 0.24578(19) 0.0440(8) Uani 1 1 d . . . . .
H31A H 0.668709 0.730174 0.229428 0.066 Uiso 1 1 calc R U . . .
H31B H 0.733126 0.816648 0.305872 0.066 Uiso 1 1 calc R U . . .
H31C H 0.782933 0.814189 0.230048 0.066 Uiso 1 1 calc R U . . .
C321 C 0.5981(2) 0.8151(2) 0.10735(17) 0.0382(7) Uani 1 1 d . . . . .
H32A H 0.557067 0.747350 0.092869 0.057 Uiso 1 1 calc R U . . .
H32B H 0.667676 0.832450 0.089889 0.057 Uiso 1 1 calc R U . . .
H32C H 0.546081 0.844777 0.079240 0.057 Uiso 1 1 calc R U . . .
Zn2 Zn 0.20796(2) 0.45869(2) 0.42694(2) 0.02230(8) Uani 1 1 d . . . . .
Cl12 Cl 0.23006(6) 0.51014(5) 0.31462(4) 0.03456(17) Uani 1 1 d . . . . .
Cl22 Cl 0.22104(6) 0.55815(4) 0.53334(4) 0.03284(16) Uani 1 1 d . . . . .
N12 N 0.06193(17) 0.34083(14) 0.40330(12) 0.0217(5) Uani 1 1 d . . . . .
N22 N 0.31530(16) 0.39019(14) 0.47561(12) 0.0207(5) Uani 1 1 d . . . . .
C12 C -0.0334(2) 0.34132(18) 0.42083(15) 0.0238(6) Uani 1 1 d . . . . .
H12 H -0.035923 0.399309 0.440623 0.029 Uiso 1 1 calc R U . . .
C22 C -0.1278(2) 0.26110(18) 0.41127(16) 0.0259(6) Uani 1 1 d . . . . .
H22 H -0.194396 0.263594 0.423889 0.031 Uiso 1 1 calc R U . . .
C32 C -0.1237(2) 0.17668(18) 0.38286(16) 0.0269(6) Uani 1 1 d . . . . .
H32 H -0.187665 0.120224 0.375604 0.032 Uiso 1 1 calc R U . . .
C42 C -0.0253(2) 0.17537(17) 0.36516(15) 0.0237(6) Uani 1 1 d . . . . .
H42 H -0.020719 0.117959 0.346270 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0661(2) 0.25853(16) 0.37524(14) 0.0191(5) Uani 1 1 d . . . . .
C62 C 0.1785(2) 0.26397(16) 0.36154(15) 0.0189(5) Uani 1 1 d . . . . .
C72 C 0.28001(19) 0.29958(16) 0.44010(14) 0.0188(5) Uani 1 1 d . . . . .
C82 C 0.3272(2) 0.24074(17) 0.47931(15) 0.0228(6) Uani 1 1 d . . . . .
H82 H 0.301538 0.177294 0.453702 0.027 Uiso 1 1 calc R U . . .
C92 C 0.4125(2) 0.27559(19) 0.55647(16) 0.0272(6) Uani 1 1 d . . . . .
H92 H 0.443791 0.235635 0.585165 0.033 Uiso 1 1 calc R U . . .
C102 C 0.4516(2) 0.36857(19) 0.59118(16) 0.0284(6) Uani 1 1 d . . . . .
H102 H 0.512196 0.394177 0.642937 0.034 Uiso 1 1 calc R U . . .
C112 C 0.4010(2) 0.42377(18) 0.54932(15) 0.0254(6) Uani 1 1 d . . . . .
H112 H 0.427456 0.487819 0.573352 0.030 Uiso 1 1 calc R U . . .
C122 C 0.1831(2) 0.23752(16) 0.28630(15) 0.0192(5) Uani 1 1 d . . . . .
C132 C 0.0744(2) 0.20380(17) 0.21215(15) 0.0212(5) Uani 1 1 d . . . . .
C142 C 0.0341(2) 0.26765(18) 0.17718(16) 0.0276(6) Uani 1 1 d . . . . .
H142 H 0.072773 0.331799 0.202186 0.033 Uiso 1 1 calc R U . . .
C152 C -0.0627(2) 0.23968(18) 0.10562(16) 0.0282(6) Uani 1 1 d . . . . .
H152 H -0.089074 0.285185 0.083117 0.034 Uiso 1 1 calc R U . . .
C162 C -0.1214(2) 0.14657(18) 0.06645(15) 0.0238(6) Uani 1 1 d . . . . .
C172 C -0.0806(2) 0.08292(18) 0.10359(16) 0.0288(6) Uani 1 1 d . . . . .
H172 H -0.119815 0.018620 0.079211 0.035 Uiso 1 1 calc R U . . .
C182 C 0.0155(2) 0.11003(18) 0.17505(16) 0.0275(6) Uani 1 1 d . . . . .
H182 H 0.040893 0.064584 0.198585 0.033 Uiso 1 1 calc R U . . .
C192 C 0.2941(2) 0.25031(17) 0.26858(15) 0.0217(5) Uani 1 1 d . . . . .
C202 C 0.3901(2) 0.33402(19) 0.29730(16) 0.0291(6) Uani 1 1 d . . . . .
H202 H 0.387486 0.383313 0.332570 0.035 Uiso 1 1 calc R U . . .
C212 C 0.4899(2) 0.3466(2) 0.27512(16) 0.0318(7) Uani 1 1 d . . . . .
H212 H 0.554452 0.404270 0.296345 0.038 Uiso 1 1 calc R U . . .
C222 C 0.4980(2) 0.2776(2) 0.22303(15) 0.0289(6) Uani 1 1 d . . . . .
C232 C 0.4015(2) 0.19362(19) 0.19481(17) 0.0307(6) Uani 1 1 d . . . . .
H232 H 0.404329 0.144254 0.159777 0.037 Uiso 1 1 calc R U . . .
C242 C 0.3017(2) 0.18031(18) 0.21651(16) 0.0287(6) Uani 1 1 d . . . . .
H242 H 0.237380 0.122489 0.195534 0.034 Uiso 1 1 calc R U . . .
C252 C -0.2246(2) 0.11428(19) -0.01417(16) 0.0303(6) Uani 1 1 d . . . . .
C262 C -0.2482(2) 0.1954(2) -0.04821(17) 0.0384(7) Uani 1 1 d . . . . .
H26D H -0.269835 0.229610 -0.008618 0.058 Uiso 1 1 calc R U . . .
H26E H -0.312193 0.171774 -0.100994 0.058 Uiso 1 1 calc R U . . .
H26F H -0.177643 0.237199 -0.056926 0.058 Uiso 1 1 calc R U . . .
C272 C -0.3348(2) 0.0504(2) 0.00131(19) 0.0477(9) Uani 1 1 d . . . . .
H27D H -0.320254 -0.002114 0.023165 0.072 Uiso 1 1 calc R U . . .
H27E H -0.400027 0.026921 -0.050856 0.072 Uiso 1 1 calc R U . . .
H27F H -0.354461 0.085630 0.041489 0.072 Uiso 1 1 calc R U . . .
C282 C -0.1969(3) 0.0589(2) -0.07944(17) 0.0395(7) Uani 1 1 d . . . . .
H28D H -0.124720 0.098223 -0.087786 0.059 Uiso 1 1 calc R U . . .
H28E H -0.261338 0.039339 -0.131864 0.059 Uiso 1 1 calc R U . . .
H28F H -0.186870 0.003780 -0.060141 0.059 Uiso 1 1 calc R U . . .
C292 C 0.6034(2) 0.2893(2) 0.19357(17) 0.0379(7) Uani 1 1 d . . . . .
C302 C 0.7041(3) 0.3826(3) 0.2348(2) 0.0659(12) Uani 1 1 d . . . . .
H30D H 0.678278 0.433441 0.220731 0.099 Uiso 1 1 calc R U . . .
H30E H 0.770034 0.386505 0.215111 0.099 Uiso 1 1 calc R U . . .
H30F H 0.728497 0.387637 0.295020 0.099 Uiso 1 1 calc R U . . .
C312 C 0.6462(3) 0.2099(3) 0.2114(2) 0.0633(11) Uani 1 1 d . . . . .
H31D H 0.714464 0.218298 0.193305 0.095 Uiso 1 1 calc R U . . .
H31E H 0.583759 0.150207 0.181383 0.095 Uiso 1 1 calc R U . . .
H31F H 0.667838 0.210388 0.271002 0.095 Uiso 1 1 calc R U . . .
C322 C 0.5647(3) 0.2850(3) 0.09966(17) 0.0512(9) Uani 1 1 d . . . . .
H32D H 0.537380 0.335570 0.087687 0.077 Uiso 1 1 calc R U . . .
H32E H 0.501217 0.225034 0.071865 0.077 Uiso 1 1 calc R U . . .
H32F H 0.630917 0.291565 0.079523 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 2.051(2) . ?
Zn1 N21 2.064(2) . ?
Zn1 Cl11 2.2045(7) . ?
Zn1 Cl21 2.2164(7) . ?
N11 C11 1.346(3) . ?
N11 C51 1.350(3) . ?
N21 C111 1.349(3) . ?
N21 C71 1.350(3) . ?
C11 C21 1.373(4) . ?
C11 H11 0.9500 . ?
C21 C31 1.382(4) . ?
C21 H21 0.9500 . ?
C31 C41 1.390(4) . ?
C31 H31 0.9500 . ?
C41 C51 1.386(3) . ?
C41 H41 0.9500 . ?
C51 C61 1.493(3) . ?
C61 C121 1.333(3) . ?
C61 C71 1.503(3) . ?
C71 C81 1.380(3) . ?
C81 C91 1.396(3) . ?
C81 H81 0.9500 . ?
C91 C101 1.378(4) . ?
C91 H91 0.9500 . ?
C101 C111 1.371(4) . ?
C101 H101 0.9500 . ?
C111 H111 0.9500 . ?
C121 C191 1.502(3) . ?
C121 C131 1.509(3) . ?
C131 C141 1.378(4) . ?
C131 C181 1.385(4) . ?
C141 C151 1.388(4) . ?
C141 H141 0.9500 . ?
C151 C161 1.385(4) . ?
C151 H151 0.9500 . ?
C161 C171 1.387(4) . ?
C161 C251 1.542(4) . ?
C171 C181 1.400(4) . ?
C171 H171 0.9500 . ?
C181 H181 0.9500 . ?
C191 C241 1.387(3) . ?
C191 C201 1.391(3) . ?
C201 C211 1.388(3) . ?
C201 H201 0.9500 . ?
C211 C221 1.390(4) . ?
C211 H211 0.9500 . ?
C221 C231 1.392(4) . ?
C221 C291 1.535(3) . ?
C231 C241 1.385(3) . ?
C231 H231 0.9500 . ?
C241 H241 0.9500 . ?
C251 C271 1.510(5) . ?
C251 C281 1.531(4) . ?
C251 C261 1.538(5) . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C291 C301 1.519(4) . ?
C291 C311 1.540(4) . ?
C291 C321 1.541(4) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
Zn2 N12 2.046(2) . ?
Zn2 N22 2.061(2) . ?
Zn2 Cl12 2.1995(7) . ?
Zn2 Cl22 2.2164(7) . ?
N12 C12 1.341(3) . ?
N12 C52 1.352(3) . ?
N22 C112 1.347(3) . ?
N22 C72 1.354(3) . ?
C12 C22 1.376(3) . ?
C12 H12 0.9500 . ?
C22 C32 1.384(4) . ?
C22 H22 0.9500 . ?
C32 C42 1.383(4) . ?
C32 H32 0.9500 . ?
C42 C52 1.383(3) . ?
C42 H42 0.9500 . ?
C52 C62 1.500(3) . ?
C62 C122 1.342(3) . ?
C62 C72 1.497(3) . ?
C72 C82 1.384(3) . ?
C82 C92 1.387(3) . ?
C82 H82 0.9500 . ?
C92 C102 1.378(4) . ?
C92 H92 0.9500 . ?
C102 C112 1.379(4) . ?
C102 H102 0.9500 . ?
C112 H112 0.9500 . ?
C122 C192 1.491(3) . ?
C122 C132 1.502(3) . ?
C132 C142 1.376(4) . ?
C132 C182 1.392(3) . ?
C142 C152 1.395(3) . ?
C142 H142 0.9500 . ?
C152 C162 1.392(4) . ?
C152 H152 0.9500 . ?
C162 C172 1.392(4) . ?
C162 C252 1.531(3) . ?
C172 C182 1.389(3) . ?
C172 H172 0.9500 . ?
C182 H182 0.9500 . ?
C192 C202 1.391(3) . ?
C192 C242 1.393(3) . ?
C202 C212 1.392(4) . ?
C202 H202 0.9500 . ?
C212 C222 1.385(4) . ?
C212 H212 0.9500 . ?
C222 C232 1.397(4) . ?
C222 C292 1.532(4) . ?
C232 C242 1.385(4) . ?
C232 H232 0.9500 . ?
C242 H242 0.9500 . ?
C252 C262 1.522(4) . ?
C252 C272 1.539(4) . ?
C252 C282 1.542(4) . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C292 C302 1.529(4) . ?
C292 C312 1.534(5) . ?
C292 C322 1.536(4) . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C302 H30F 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?

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
N11 Zn1 N21 91.16(8) . . ?
N11 Zn1 Cl11 113.22(6) . . ?
N21 Zn1 Cl11 112.57(6) . . ?
N11 Zn1 Cl21 111.81(6) . . ?
N21 Zn1 Cl21 106.09(6) . . ?
Cl11 Zn1 Cl21 118.45(3) . . ?
C11 N11 C51 118.9(2) . . ?
C11 N11 Zn1 122.80(18) . . ?
C51 N11 Zn1 118.27(15) . . ?
C111 N21 C71 119.0(2) . . ?
C111 N21 Zn1 122.25(17) . . ?
C71 N21 Zn1 117.61(15) . . ?
N11 C11 C21 122.2(3) . . ?
N11 C11 H11 118.9 . . ?
C21 C11 H11 118.9 . . ?
C11 C21 C31 119.3(2) . . ?
C11 C21 H21 120.3 . . ?
C31 C21 H21 120.3 . . ?
C21 C31 C41 118.9(2) . . ?
C21 C31 H31 120.5 . . ?
C41 C31 H31 120.5 . . ?
C51 C41 C31 119.0(2) . . ?
C51 C41 H41 120.5 . . ?
C31 C41 H41 120.5 . . ?
N11 C51 C41 121.6(2) . . ?
N11 C51 C61 116.6(2) . . ?
C41 C51 C61 121.8(2) . . ?
C121 C61 C51 121.8(2) . . ?
C121 C61 C71 124.3(2) . . ?
C51 C61 C71 113.9(2) . . ?
N21 C71 C81 121.5(2) . . ?
N21 C71 C61 116.6(2) . . ?
C81 C71 C61 121.5(2) . . ?
C71 C81 C91 118.9(2) . . ?
C71 C81 H81 120.6 . . ?
C91 C81 H81 120.6 . . ?
C101 C91 C81 119.2(2) . . ?
C101 C91 H91 120.4 . . ?
C81 C91 H91 120.4 . . ?
C111 C101 C91 119.1(2) . . ?
C111 C101 H101 120.5 . . ?
C91 C101 H101 120.5 . . ?
N21 C111 C101 122.3(2) . . ?
N21 C111 H111 118.9 . . ?
C101 C111 H111 118.9 . . ?
C61 C121 C191 123.2(2) . . ?
C61 C121 C131 120.2(2) . . ?
C191 C121 C131 116.2(2) . . ?
C141 C131 C181 118.5(2) . . ?
C141 C131 C121 118.9(2) . . ?
C181 C131 C121 122.7(2) . . ?
C131 C141 C151 120.9(3) . . ?
C131 C141 H141 119.5 . . ?
C151 C141 H141 119.5 . . ?
C161 C151 C141 121.9(3) . . ?
C161 C151 H151 119.0 . . ?
C141 C151 H151 119.0 . . ?
C151 C161 C171 116.6(2) . . ?
C151 C161 C251 122.0(3) . . ?
C171 C161 C251 121.3(3) . . ?
C161 C171 C181 122.1(3) . . ?
C161 C171 H171 119.0 . . ?
C181 C171 H171 119.0 . . ?
C131 C181 C171 120.0(3) . . ?
C131 C181 H181 120.0 . . ?
C171 C181 H181 120.0 . . ?
C241 C191 C201 117.9(2) . . ?
C241 C191 C121 122.2(2) . . ?
C201 C191 C121 119.7(2) . . ?
C211 C201 C191 120.9(2) . . ?
C211 C201 H201 119.6 . . ?
C191 C201 H201 119.6 . . ?
C201 C211 C221 121.8(2) . . ?
C201 C211 H211 119.1 . . ?
C221 C211 H211 119.1 . . ?
C211 C221 C231 116.6(2) . . ?
C211 C221 C291 123.3(2) . . ?
C231 C221 C291 120.1(2) . . ?
C241 C231 C221 122.2(2) . . ?
C241 C231 H231 118.9 . . ?
C221 C231 H231 118.9 . . ?
C231 C241 C191 120.7(2) . . ?
C231 C241 H241 119.7 . . ?
C191 C241 H241 119.7 . . ?
C271 C251 C281 111.1(3) . . ?
C271 C251 C261 109.4(3) . . ?
C281 C251 C261 106.3(3) . . ?
C271 C251 C161 108.2(3) . . ?
C281 C251 C161 110.5(2) . . ?
C261 C251 C161 111.4(3) . . ?
C251 C261 H26A 109.5 . . ?
C251 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C251 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C251 C271 H27A 109.5 . . ?
C251 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C251 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C251 C281 H28A 109.5 . . ?
C251 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C251 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C301 C291 C221 112.7(2) . . ?
C301 C291 C311 108.6(2) . . ?
C221 C291 C311 108.8(2) . . ?
C301 C291 C321 108.7(2) . . ?
C221 C291 C321 108.6(2) . . ?
C311 C291 C321 109.3(2) . . ?
C291 C301 H30A 109.5 . . ?
C291 C301 H30B 109.5 . . ?
H30A C301 H30B 109.5 . . ?
C291 C301 H30C 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C291 C311 H31A 109.5 . . ?
C291 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
C291 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C291 C321 H32A 109.5 . . ?
C291 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C291 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
N12 Zn2 N22 91.54(8) . . ?
N12 Zn2 Cl12 113.27(6) . . ?
N22 Zn2 Cl12 114.93(6) . . ?
N12 Zn2 Cl22 109.47(6) . . ?
N22 Zn2 Cl22 105.58(6) . . ?
Cl12 Zn2 Cl22 118.60(3) . . ?
C12 N12 C52 119.0(2) . . ?
C12 N12 Zn2 122.58(17) . . ?
C52 N12 Zn2 118.15(16) . . ?
C112 N22 C72 118.8(2) . . ?
C112 N22 Zn2 123.09(17) . . ?
C72 N22 Zn2 116.43(15) . . ?
N12 C12 C22 122.5(2) . . ?
N12 C12 H12 118.7 . . ?
C22 C12 H12 118.7 . . ?
C12 C22 C32 118.6(2) . . ?
C12 C22 H22 120.7 . . ?
C32 C22 H22 120.7 . . ?
C42 C32 C22 119.3(2) . . ?
C42 C32 H32 120.3 . . ?
C22 C32 H32 120.3 . . ?
C52 C42 C32 119.3(2) . . ?
C52 C42 H42 120.4 . . ?
C32 C42 H42 120.4 . . ?
N12 C52 C42 121.2(2) . . ?
N12 C52 C62 115.5(2) . . ?
C42 C52 C62 123.2(2) . . ?
C122 C62 C72 125.5(2) . . ?
C122 C62 C52 122.0(2) . . ?
C72 C62 C52 112.51(19) . . ?
N22 C72 C82 121.3(2) . . ?
N22 C72 C62 116.6(2) . . ?
C82 C72 C62 121.7(2) . . ?
C72 C82 C92 119.1(2) . . ?
C72 C82 H82 120.4 . . ?
C92 C82 H82 120.4 . . ?
C102 C92 C82 119.5(2) . . ?
C102 C92 H92 120.3 . . ?
C82 C92 H92 120.3 . . ?
C92 C102 C112 118.7(2) . . ?
C92 C102 H102 120.6 . . ?
C112 C102 H102 120.6 . . ?
N22 C112 C102 122.4(2) . . ?
N22 C112 H112 118.8 . . ?
C102 C112 H112 118.8 . . ?
C62 C122 C192 123.6(2) . . ?
C62 C122 C132 120.1(2) . . ?
C192 C122 C132 115.8(2) . . ?
C142 C132 C182 118.5(2) . . ?
C142 C132 C122 119.3(2) . . ?
C182 C132 C122 122.2(2) . . ?
C132 C142 C152 121.1(2) . . ?
C132 C142 H142 119.5 . . ?
C152 C142 H142 119.5 . . ?
C162 C152 C142 121.4(2) . . ?
C162 C152 H152 119.3 . . ?
C142 C152 H152 119.3 . . ?
C152 C162 C172 116.6(2) . . ?
C152 C162 C252 122.6(2) . . ?
C172 C162 C252 120.8(2) . . ?
C182 C172 C162 122.4(2) . . ?
C182 C172 H172 118.8 . . ?
C162 C172 H172 118.8 . . ?
C172 C182 C132 120.0(2) . . ?
C172 C182 H182 120.0 . . ?
C132 C182 H182 120.0 . . ?
C202 C192 C242 117.4(2) . . ?
C202 C192 C122 121.9(2) . . ?
C242 C192 C122 120.4(2) . . ?
C192 C202 C212 120.9(2) . . ?
C192 C202 H202 119.5 . . ?
C212 C202 H202 119.5 . . ?
C222 C212 C202 122.0(2) . . ?
C222 C212 H212 119.0 . . ?
C202 C212 H212 119.0 . . ?
C212 C222 C232 116.6(2) . . ?
C212 C222 C292 124.2(2) . . ?
C232 C222 C292 119.2(2) . . ?
C242 C232 C222 121.8(2) . . ?
C242 C232 H232 119.1 . . ?
C222 C232 H232 119.1 . . ?
C232 C242 C192 121.1(2) . . ?
C232 C242 H242 119.4 . . ?
C192 C242 H242 119.4 . . ?
C262 C252 C162 112.3(2) . . ?
C262 C252 C272 109.1(2) . . ?
C162 C252 C272 109.3(2) . . ?
C262 C252 C282 108.4(2) . . ?
C162 C252 C282 108.7(2) . . ?
C272 C252 C282 109.0(2) . . ?
C252 C262 H26D 109.5 . . ?
C252 C262 H26E 109.5 . . ?
H26D C262 H26E 109.5 . . ?
C252 C262 H26F 109.5 . . ?
H26D C262 H26F 109.5 . . ?
H26E C262 H26F 109.5 . . ?
C252 C272 H27D 109.5 . . ?
C252 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C252 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C252 C282 H28D 109.5 . . ?
C252 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C252 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C302 C292 C222 112.3(2) . . ?
C302 C292 C312 109.3(3) . . ?
C222 C292 C312 109.9(3) . . ?
C302 C292 C322 108.1(3) . . ?
C222 C292 C322 108.3(2) . . ?
C312 C292 C322 108.9(3) . . ?
C292 C302 H30D 109.5 . . ?
C292 C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C292 C302 H30F 109.5 . . ?
H30D C302 H30F 109.5 . . ?
H30E C302 H30F 109.5 . . ?
C292 C312 H31D 109.5 . . ?
C292 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C292 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C292 C322 H32D 109.5 . . ?
C292 C322 H32E 109.5 . . ?
H32D C322 H32E 109.5 . . ?
C292 C322 H32F 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 N11 C11 C21 0.1(4) . . . . ?
Zn1 N11 C11 C21 -177.27(19) . . . . ?
N11 C11 C21 C31 1.0(4) . . . . ?
C11 C21 C31 C41 -0.7(4) . . . . ?
C21 C31 C41 C51 -0.7(4) . . . . ?
C11 N11 C51 C41 -1.6(4) . . . . ?
Zn1 N11 C51 C41 175.91(18) . . . . ?
C11 N11 C51 C61 -178.6(2) . . . . ?
Zn1 N11 C51 C61 -1.1(3) . . . . ?
C31 C41 C51 N11 1.9(4) . . . . ?
C31 C41 C51 C61 178.8(2) . . . . ?
N11 C51 C61 C121 -120.7(3) . . . . ?
C41 C51 C61 C121 62.3(3) . . . . ?
N11 C51 C61 C71 61.5(3) . . . . ?
C41 C51 C61 C71 -115.5(3) . . . . ?
C111 N21 C71 C81 2.1(3) . . . . ?
Zn1 N21 C71 C81 -165.85(17) . . . . ?
C111 N21 C71 C61 175.7(2) . . . . ?
Zn1 N21 C71 C61 7.7(3) . . . . ?
C121 C61 C71 N21 116.6(3) . . . . ?
C51 C61 C71 N21 -65.7(3) . . . . ?
C121 C61 C71 C81 -69.8(3) . . . . ?
C51 C61 C71 C81 107.9(3) . . . . ?
N21 C71 C81 C91 -0.1(4) . . . . ?
C61 C71 C81 C91 -173.4(2) . . . . ?
C71 C81 C91 C101 -2.0(4) . . . . ?
C81 C91 C101 C111 2.1(4) . . . . ?
C71 N21 C111 C101 -2.1(4) . . . . ?
Zn1 N21 C111 C101 165.3(2) . . . . ?
C91 C101 C111 N21 0.0(4) . . . . ?
C51 C61 C121 C191 176.3(2) . . . . ?
C71 C61 C121 C191 -6.1(4) . . . . ?
C51 C61 C121 C131 4.2(4) . . . . ?
C71 C61 C121 C131 -178.2(2) . . . . ?
C61 C121 C131 C141 67.4(3) . . . . ?
C191 C121 C131 C141 -105.1(3) . . . . ?
C61 C121 C131 C181 -112.5(3) . . . . ?
C191 C121 C131 C181 74.9(3) . . . . ?
C181 C131 C141 C151 -0.6(4) . . . . ?
C121 C131 C141 C151 179.5(2) . . . . ?
C131 C141 C151 C161 0.4(4) . . . . ?
C141 C151 C161 C171 0.3(4) . . . . ?
C141 C151 C161 C251 177.8(3) . . . . ?
C151 C161 C171 C181 -0.8(4) . . . . ?
C251 C161 C171 C181 -178.4(3) . . . . ?
C141 C131 C181 C171 0.1(4) . . . . ?
C121 C131 C181 C171 -180.0(3) . . . . ?
C161 C171 C181 C131 0.6(5) . . . . ?
C61 C121 C191 C241 126.7(3) . . . . ?
C131 C121 C191 C241 -61.0(3) . . . . ?
C61 C121 C191 C201 -58.2(3) . . . . ?
C131 C121 C191 C201 114.1(3) . . . . ?
C241 C191 C201 C211 0.6(4) . . . . ?
C121 C191 C201 C211 -174.7(2) . . . . ?
C191 C201 C211 C221 -0.7(4) . . . . ?
C201 C211 C221 C231 0.0(4) . . . . ?
C201 C211 C221 C291 178.1(2) . . . . ?
C211 C221 C231 C241 0.9(4) . . . . ?
C291 C221 C231 C241 -177.3(2) . . . . ?
C221 C231 C241 C191 -1.1(4) . . . . ?
C201 C191 C241 C231 0.3(4) . . . . ?
C121 C191 C241 C231 175.5(2) . . . . ?
C151 C161 C251 C271 -95.8(4) . . . . ?
C171 C161 C251 C271 81.7(4) . . . . ?
C151 C161 C251 C281 142.4(3) . . . . ?
C171 C161 C251 C281 -40.1(4) . . . . ?
C151 C161 C251 C261 24.5(4) . . . . ?
C171 C161 C251 C261 -158.0(3) . . . . ?
C211 C221 C291 C301 1.0(4) . . . . ?
C231 C221 C291 C301 179.1(2) . . . . ?
C211 C221 C291 C311 121.6(3) . . . . ?
C231 C221 C291 C311 -60.3(3) . . . . ?
C211 C221 C291 C321 -119.5(3) . . . . ?
C231 C221 C291 C321 58.5(3) . . . . ?
C52 N12 C12 C22 -0.1(4) . . . . ?
Zn2 N12 C12 C22 -174.53(19) . . . . ?
N12 C12 C22 C32 0.4(4) . . . . ?
C12 C22 C32 C42 0.1(4) . . . . ?
C22 C32 C42 C52 -0.8(4) . . . . ?
C12 N12 C52 C42 -0.6(3) . . . . ?
Zn2 N12 C52 C42 174.06(18) . . . . ?
C12 N12 C52 C62 -176.8(2) . . . . ?
Zn2 N12 C52 C62 -2.2(3) . . . . ?
C32 C42 C52 N12 1.1(4) . . . . ?
C32 C42 C52 C62 177.0(2) . . . . ?
N12 C52 C62 C122 -117.2(3) . . . . ?
C42 C52 C62 C122 66.6(3) . . . . ?
N12 C52 C62 C72 63.9(3) . . . . ?
C42 C52 C62 C72 -112.3(3) . . . . ?
C112 N22 C72 C82 2.3(3) . . . . ?
Zn2 N22 C72 C82 -163.48(18) . . . . ?
C112 N22 C72 C62 175.4(2) . . . . ?
Zn2 N22 C72 C62 9.7(3) . . . . ?
C122 C62 C72 N22 112.2(3) . . . . ?
C52 C62 C72 N22 -69.0(3) . . . . ?
C122 C62 C72 C82 -74.7(3) . . . . ?
C52 C62 C72 C82 104.2(3) . . . . ?
N22 C72 C82 C92 -0.1(4) . . . . ?
C62 C72 C82 C92 -172.9(2) . . . . ?
C72 C82 C92 C102 -2.3(4) . . . . ?
C82 C92 C102 C112 2.6(4) . . . . ?
C72 N22 C112 C102 -2.0(4) . . . . ?
Zn2 N22 C112 C102 162.71(19) . . . . ?
C92 C102 C112 N22 -0.4(4) . . . . ?
C72 C62 C122 C192 -7.4(4) . . . . ?
C52 C62 C122 C192 173.8(2) . . . . ?
C72 C62 C122 C132 -179.4(2) . . . . ?
C52 C62 C122 C132 1.8(4) . . . . ?
C62 C122 C132 C142 77.8(3) . . . . ?
C192 C122 C132 C142 -94.8(3) . . . . ?
C62 C122 C132 C182 -105.1(3) . . . . ?
C192 C122 C132 C182 82.3(3) . . . . ?
C182 C132 C142 C152 -0.8(4) . . . . ?
C122 C132 C142 C152 176.4(2) . . . . ?
C132 C142 C152 C162 -0.6(4) . . . . ?
C142 C152 C162 C172 1.7(4) . . . . ?
C142 C152 C162 C252 -177.3(2) . . . . ?
C152 C162 C172 C182 -1.5(4) . . . . ?
C252 C162 C172 C182 177.6(2) . . . . ?
C162 C172 C182 C132 0.1(4) . . . . ?
C142 C132 C182 C172 1.0(4) . . . . ?
C122 C132 C182 C172 -176.1(2) . . . . ?
C62 C122 C192 C202 -46.5(4) . . . . ?
C132 C122 C192 C202 125.8(3) . . . . ?
C62 C122 C192 C242 138.8(3) . . . . ?
C132 C122 C192 C242 -48.9(3) . . . . ?
C242 C192 C202 C212 -0.5(4) . . . . ?
C122 C192 C202 C212 -175.4(2) . . . . ?
C192 C202 C212 C222 0.9(4) . . . . ?
C202 C212 C222 C232 -1.1(4) . . . . ?
C202 C212 C222 C292 177.1(3) . . . . ?
C212 C222 C232 C242 1.1(4) . . . . ?
C292 C222 C232 C242 -177.3(3) . . . . ?
C222 C232 C242 C192 -0.8(4) . . . . ?
C202 C192 C242 C232 0.5(4) . . . . ?
C122 C192 C242 C232 175.4(2) . . . . ?
C152 C162 C252 C262 4.1(4) . . . . ?
C172 C162 C252 C262 -174.9(2) . . . . ?
C152 C162 C252 C272 -117.1(3) . . . . ?
C172 C162 C252 C272 63.9(3) . . . . ?
C152 C162 C252 C282 124.0(3) . . . . ?
C172 C162 C252 C282 -55.0(3) . . . . ?
C212 C222 C292 C302 5.6(4) . . . . ?
C232 C222 C292 C302 -176.2(3) . . . . ?
C212 C222 C292 C312 127.4(3) . . . . ?
C232 C222 C292 C312 -54.3(3) . . . . ?
C212 C222 C292 C322 -113.7(3) . . . . ?
C232 C222 C292 C322 64.5(4) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_l1339a
_database_code_depnum_ccdc_archive 'CCDC 2495949'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-11-21 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Cl2 N2 Zn, C2 H6 O'
_chemical_formula_sum            'C34 H38 Cl2 N2 O Zn'
_chemical_formula_weight         626.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9655(7)
_cell_length_b                   13.7579(11)
_cell_length_c                   14.1054(8)
_cell_angle_alpha                107.060(3)
_cell_angle_beta                 97.229(2)
_cell_angle_gamma                102.061(2)
_cell_volume                     1593.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14452
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      27.50

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' 0.1111635 -0.0014185 0.0001620 -0.0180274 -0.0122405 -0.0745145
0.0297436 0.0777528 0.0136121
'Nonius RMAT' 0.1082658 -0.0037306 -0.0077992 -0.0308909 -0.0154685 -0.0746516
0.0298540 0.0770983 0.0102001
'Nonius RMAT' 0.1094714 -0.0026773 -0.0051284 -0.0269245 -0.0151142 -0.0748134
0.0292930 0.0772122 0.0106948

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.967
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92410
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7405
_reflns_number_gt                4616
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Twinabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.7303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7405
_refine_ls_number_parameters     447
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.93394(5) 0.44519(4) 0.74332(3) 0.04034(15) Uani 1 1 d . . . . .
Cl1 Cl 0.99766(16) 0.30057(10) 0.65950(9) 0.0711(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12227(16) 0.57396(12) 0.85019(10) 0.0921(5) Uani 1 1 d . . . . .
N1 N 0.8164(3) 0.4989(2) 0.6410(2) 0.0346(6) Uani 1 1 d . . . . .
N2 N 0.7347(3) 0.4024(2) 0.7911(2) 0.0354(7) Uani 1 1 d . . . . .
C1 C 0.8950(4) 0.5749(3) 0.6129(3) 0.0396(8) Uani 1 1 d . . . . .
H1 H 0.984223 0.624058 0.658697 0.048 Uiso 1 1 calc R U . . .
C2 C 0.8526(4) 0.5857(3) 0.5198(3) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.906527 0.643882 0.503529 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7306(4) 0.5102(3) 0.4516(3) 0.0347(8) Uani 1 1 d . . . . .
H3 H 0.704256 0.513730 0.385521 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6439(4) 0.4278(2) 0.4775(2) 0.0296(7) Uani 1 1 d . . . . .
C5 C 0.6858(4) 0.4293(2) 0.5777(2) 0.0298(7) Uani 1 1 d . . . . .
C6 C 0.5942(4) 0.3528(3) 0.6141(2) 0.0299(7) Uani 1 1 d . . . . .
C7 C 0.5991(4) 0.3738(2) 0.7254(2) 0.0316(7) Uani 1 1 d . . . . .
C8 C 0.4588(4) 0.3644(3) 0.7595(3) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.363216 0.347893 0.713283 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4595(5) 0.3791(3) 0.8601(3) 0.0431(9) Uani 1 1 d . . . . .
H9 H 0.364398 0.371716 0.883603 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5989(5) 0.4046(3) 0.9269(3) 0.0461(9) Uani 1 1 d . . . . .
H10 H 0.601571 0.413325 0.996524 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7348(5) 0.4171(3) 0.8899(3) 0.0420(9) Uani 1 1 d . . . . .
H11 H 0.831663 0.436735 0.935715 0.050 Uiso 1 1 calc R U . . .
C12 C 0.4883(4) 0.2667(2) 0.5454(2) 0.0295(7) Uani 1 1 d . . . . .
C13 C 0.4511(4) 0.2578(3) 0.4399(2) 0.0311(7) Uani 1 1 d . . . . .
C14 C 0.5207(4) 0.3409(3) 0.4068(2) 0.0315(7) Uani 1 1 d . . . . .
C15 C 0.4761(4) 0.3329(3) 0.3053(3) 0.0347(8) Uani 1 1 d . . . . .
H15 H 0.520627 0.389813 0.283818 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3700(4) 0.2458(3) 0.2352(2) 0.0333(8) Uani 1 1 d . . . . .
C17 C 0.3091(4) 0.1624(3) 0.2686(3) 0.0370(8) Uani 1 1 d . . . . .
H17 H 0.239469 0.100237 0.221340 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3472(4) 0.1678(3) 0.3673(2) 0.0352(8) Uani 1 1 d . . . . .
H18 H 0.302617 0.109843 0.387342 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4130(4) 0.1777(2) 0.5786(2) 0.0301(7) Uani 1 1 d . . . . .
C20 C 0.5076(4) 0.1265(3) 0.6214(2) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.616653 0.144786 0.624078 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4431(4) 0.0488(3) 0.6600(3) 0.0345(8) Uani 1 1 d . . . . .
H21 H 0.509393 0.014594 0.688358 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2854(4) 0.0200(3) 0.6582(3) 0.0326(7) Uani 1 1 d . . . . .
C23 C 0.1918(4) 0.0695(3) 0.6121(3) 0.0365(8) Uani 1 1 d . . . . .
H23 H 0.082415 0.050357 0.607926 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2547(4) 0.1455(3) 0.5727(3) 0.0349(8) Uani 1 1 d . . . . .
H24 H 0.187547 0.176612 0.540653 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3274(4) 0.2377(3) 0.1233(2) 0.0399(8) Uani 1 1 d D U . . .
C26A C 0.440(2) 0.1860(19) 0.0682(15) 0.068(5) Uani 0.51(4) 1 d D U P A 1
H26A H 0.546918 0.227461 0.100136 0.102 Uiso 0.51(4) 1 calc R U P A 1
H26B H 0.426379 0.114667 0.071571 0.102 Uiso 0.51(4) 1 calc R U P A 1
H26C H 0.419103 0.182617 -0.002765 0.102 Uiso 0.51(4) 1 calc R U P A 1
C27A C 0.348(3) 0.3472(7) 0.1165(12) 0.068(4) Uani 0.51(4) 1 d D U P A 1
H27A H 0.454818 0.388994 0.148212 0.101 Uiso 0.51(4) 1 calc R U P A 1
H27B H 0.327116 0.342738 0.045210 0.101 Uiso 0.51(4) 1 calc R U P A 1
H27C H 0.275001 0.380939 0.151554 0.101 Uiso 0.51(4) 1 calc R U P A 1
C28A C 0.1632(13) 0.1743(19) 0.0744(16) 0.083(5) Uani 0.51(4) 1 d D U P A 1
H28A H 0.149125 0.103181 0.078621 0.125 Uiso 0.51(4) 1 calc R U P A 1
H28B H 0.090561 0.208265 0.109596 0.125 Uiso 0.51(4) 1 calc R U P A 1
H28C H 0.142675 0.170065 0.003251 0.125 Uiso 0.51(4) 1 calc R U P A 1
C26B C 0.4667(16) 0.2232(18) 0.0743(15) 0.054(4) Uani 0.49(4) 1 d D U P A 2
H26D H 0.494933 0.160134 0.081029 0.082 Uiso 0.49(4) 1 calc R U P A 2
H26E H 0.439819 0.215288 0.002442 0.082 Uiso 0.49(4) 1 calc R U P A 2
H26F H 0.554958 0.284916 0.107929 0.082 Uiso 0.49(4) 1 calc R U P A 2
C27B C 0.283(3) 0.3345(11) 0.1135(15) 0.075(5) Uani 0.49(4) 1 d D U P A 2
H27D H 0.193150 0.343271 0.145180 0.113 Uiso 0.49(4) 1 calc R U P A 2
H27E H 0.370742 0.396442 0.147162 0.113 Uiso 0.49(4) 1 calc R U P A 2
H27F H 0.255603 0.326814 0.041676 0.113 Uiso 0.49(4) 1 calc R U P A 2
C28B C 0.1939(19) 0.1414(13) 0.0643(12) 0.061(4) Uani 0.49(4) 1 d D U P A 2
H28D H 0.221728 0.077941 0.070165 0.092 Uiso 0.49(4) 1 calc R U P A 2
H28E H 0.100096 0.147973 0.091824 0.092 Uiso 0.49(4) 1 calc R U P A 2
H28F H 0.174113 0.136471 -0.007131 0.092 Uiso 0.49(4) 1 calc R U P A 2
C29 C 0.2168(4) -0.0621(3) 0.7050(3) 0.0400(8) Uani 1 1 d D U . . .
C30A C 0.3378(10) -0.0816(11) 0.7747(9) 0.064(4) Uani 0.435(11) 1 d D U P B 3
H30A H 0.394807 -0.014984 0.827234 0.097 Uiso 0.435(11) 1 calc R U P B 3
H30B H 0.287715 -0.130769 0.806422 0.097 Uiso 0.435(11) 1 calc R U P B 3
H30C H 0.410436 -0.111866 0.736320 0.097 Uiso 0.435(11) 1 calc R U P B 3
C31A C 0.1121(18) -0.0115(11) 0.7725(11) 0.095(5) Uani 0.435(11) 1 d D U P B 3
H31A H 0.176081 0.051792 0.826609 0.143 Uiso 0.435(11) 1 calc R U P B 3
H31B H 0.033991 0.007771 0.731467 0.143 Uiso 0.435(11) 1 calc R U P B 3
H31C H 0.059754 -0.061780 0.802261 0.143 Uiso 0.435(11) 1 calc R U P B 3
C32A C 0.124(2) -0.1578(8) 0.6225(8) 0.117(7) Uani 0.435(11) 1 d D U P B 3
H32A H 0.046775 -0.139161 0.579901 0.176 Uiso 0.435(11) 1 calc R U P B 3
H32B H 0.192308 -0.189474 0.581362 0.176 Uiso 0.435(11) 1 calc R U P B 3
H32C H 0.069588 -0.208378 0.651464 0.176 Uiso 0.435(11) 1 calc R U P B 3
C30B C 0.2910(14) -0.0284(9) 0.8144(5) 0.095(4) Uani 0.565(11) 1 d D U P B 4
H30D H 0.404505 -0.011016 0.821751 0.142 Uiso 0.565(11) 1 calc R U P B 4
H30E H 0.259826 0.033657 0.852015 0.142 Uiso 0.565(11) 1 calc R U P B 4
H30F H 0.257408 -0.085797 0.841126 0.142 Uiso 0.565(11) 1 calc R U P B 4
C31B C 0.0416(7) -0.0892(8) 0.6924(9) 0.076(3) Uani 0.565(11) 1 d D U P B 4
H31D H -0.006034 -0.111150 0.620491 0.114 Uiso 0.565(11) 1 calc R U P B 4
H31E H 0.007387 -0.146709 0.718886 0.114 Uiso 0.565(11) 1 calc R U P B 4
H31F H 0.009805 -0.027255 0.729776 0.114 Uiso 0.565(11) 1 calc R U P B 4
C32B C 0.2522(12) -0.1673(5) 0.6520(9) 0.077(4) Uani 0.565(11) 1 d D U P B 4
H32D H 0.205017 -0.191829 0.579828 0.115 Uiso 0.565(11) 1 calc R U P B 4
H32E H 0.365115 -0.157344 0.660208 0.115 Uiso 0.565(11) 1 calc R U P B 4
H32F H 0.208964 -0.219790 0.682381 0.115 Uiso 0.565(11) 1 calc R U P B 4
O1A O 0.8494(9) 0.1137(5) 0.7528(6) 0.075(3) Uani 0.488(10) 1 d D U P C 5
H1O H 0.894800 0.157000 0.717000 0.113 Uiso 0.4881 1 d . U P C 5
C33A C 0.8446(16) 0.1822(10) 0.8489(8) 0.065(4) Uani 0.488(10) 1 d D U P C 5
H33A H 0.778152 0.228837 0.838781 0.078 Uiso 0.488(10) 1 calc R U P C 5
H33B H 0.951048 0.227238 0.881101 0.078 Uiso 0.488(10) 1 calc R U P C 5
C34A C 0.786(2) 0.1301(15) 0.9189(12) 0.072(4) Uani 0.488(10) 1 d D U P C 5
H34A H 0.787091 0.183449 0.982955 0.108 Uiso 0.488(10) 1 calc R U P C 5
H34B H 0.679357 0.086866 0.889091 0.108 Uiso 0.488(10) 1 calc R U P C 5
H34C H 0.852671 0.085264 0.931514 0.108 Uiso 0.488(10) 1 calc R U P C 5
O1B O 1.0017(14) 0.2301(9) 0.8593(7) 0.145(5) Uani 0.512(10) 1 d D U P C 6
H2O H 1.015985 0.245147 0.806493 0.217 Uiso 0.5119 1 d . U P C 6
C33B C 0.855(2) 0.1575(17) 0.8303(15) 0.130(8) Uani 0.512(10) 1 d D U P C 6
H33C H 0.866822 0.085816 0.799167 0.156 Uiso 0.512(10) 1 calc R U P C 6
H33D H 0.788019 0.173991 0.778828 0.156 Uiso 0.512(10) 1 calc R U P C 6
C34B C 0.778(3) 0.1600(17) 0.9173(18) 0.110(7) Uani 0.512(10) 1 d D U P C 6
H34D H 0.676649 0.108535 0.894478 0.165 Uiso 0.512(10) 1 calc R U P C 6
H34E H 0.843448 0.142419 0.967861 0.165 Uiso 0.512(10) 1 calc R U P C 6
H34F H 0.764697 0.230536 0.947535 0.165 Uiso 0.512(10) 1 calc R U P C 6


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.021(3) . ?
Zn1 N1 2.076(3) . ?
Zn1 Cl2 2.1918(12) . ?
Zn1 Cl1 2.2243(12) . ?
N1 C1 1.323(4) . ?
N1 C5 1.361(4) . ?
N2 C7 1.340(4) . ?
N2 C11 1.349(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(4) . ?
C4 C14 1.455(5) . ?
C5 C6 1.452(4) . ?
C6 C12 1.367(5) . ?
C6 C7 1.504(4) . ?
C7 C8 1.397(5) . ?
C8 C9 1.372(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.446(4) . ?
C12 C19 1.498(4) . ?
C13 C18 1.408(5) . ?
C13 C14 1.416(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 C25 1.542(5) . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.391(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(5) . ?
C22 C29 1.530(5) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C28A 1.503(7) . ?
C25 C27B 1.507(7) . ?
C25 C27A 1.513(6) . ?
C25 C26A 1.516(6) . ?
C25 C26B 1.522(7) . ?
C25 C28B 1.523(6) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C32A 1.478(6) . ?
C29 C30A 1.492(6) . ?
C29 C30B 1.494(6) . ?
C29 C31B 1.511(6) . ?
C29 C32B 1.540(6) . ?
C29 C31A 1.543(6) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O1A C33A 1.418(9) . ?
O1A H1O 0.9493 . ?
C33A C34A 1.467(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O1B C33B 1.405(10) . ?
O1B H2O 0.8467 . ?
C33B C34B 1.474(10) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

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
N2 Zn1 N1 90.16(11) . . ?
N2 Zn1 Cl2 117.84(9) . . ?
N1 Zn1 Cl2 110.41(9) . . ?
N2 Zn1 Cl1 108.70(9) . . ?
N1 Zn1 Cl1 109.36(8) . . ?
Cl2 Zn1 Cl1 117.02(6) . . ?
C1 N1 C5 119.7(3) . . ?
C1 N1 Zn1 118.9(2) . . ?
C5 N1 Zn1 116.1(2) . . ?
C7 N2 C11 119.5(3) . . ?
C7 N2 Zn1 118.6(2) . . ?
C11 N2 Zn1 121.1(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C14 124.1(3) . . ?
C5 C4 C14 119.3(3) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C6 118.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C12 C6 C5 118.9(3) . . ?
C12 C6 C7 119.7(3) . . ?
C5 C6 C7 121.0(3) . . ?
N2 C7 C8 120.4(3) . . ?
N2 C7 C6 121.0(3) . . ?
C8 C7 C6 118.6(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 122.3(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C6 C12 C13 121.3(3) . . ?
C6 C12 C19 119.7(3) . . ?
C13 C12 C19 119.0(3) . . ?
C18 C13 C14 118.0(3) . . ?
C18 C13 C12 122.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 C4 122.4(3) . . ?
C13 C14 C4 118.6(3) . . ?
C16 C15 C14 122.8(3) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C25 121.6(3) . . ?
C17 C16 C25 121.0(3) . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 C12 123.6(3) . . ?
C20 C19 C12 118.7(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.0(3) . . ?
C21 C22 C29 121.3(3) . . ?
C23 C22 C29 121.6(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C28A C25 C27A 109.1(7) . . ?
C28A C25 C26A 109.6(8) . . ?
C27A C25 C26A 109.0(7) . . ?
C27B C25 C26B 110.0(8) . . ?
C27B C25 C28B 108.8(7) . . ?
C26B C25 C28B 106.3(7) . . ?
C28A C25 C16 112.6(8) . . ?
C27B C25 C16 111.3(8) . . ?
C27A C25 C16 109.1(7) . . ?
C26A C25 C16 107.4(8) . . ?
C26B C25 C16 108.7(8) . . ?
C28B C25 C16 111.7(7) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C32A C29 C30A 114.0(7) . . ?
C30B C29 C31B 110.1(6) . . ?
C32A C29 C22 108.5(6) . . ?
C30A C29 C22 112.4(5) . . ?
C30B C29 C22 110.2(4) . . ?
C31B C29 C22 115.1(4) . . ?
C30B C29 C32B 107.3(6) . . ?
C31B C29 C32B 104.3(5) . . ?
C22 C29 C32B 109.5(4) . . ?
C32A C29 C31A 110.8(7) . . ?
C30A C29 C31A 105.6(6) . . ?
C22 C29 C31A 105.2(5) . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C32A H32A 109.5 . . ?
C29 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33A O1A H1O 106.7 . . ?
O1A C33A C34A 115.4(11) . . ?
O1A C33A H33A 108.4 . . ?
C34A C33A H33A 108.4 . . ?
O1A C33A H33B 108.4 . . ?
C34A C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33B O1B H2O 104.5 . . ?
O1B C33B C34B 111.6(14) . . ?
O1B C33B H33C 109.3 . . ?
C34B C33B H33C 109.3 . . ?
O1B C33B H33D 109.3 . . ?
C34B C33B H33D 109.3 . . ?
H33C C33B H33D 108.0 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.8(5) . . . . ?
Zn1 N1 C1 C2 151.5(3) . . . . ?
N1 C1 C2 C3 -4.6(5) . . . . ?
C1 C2 C3 C4 4.3(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C14 -175.2(3) . . . . ?
C1 N1 C5 C4 8.6(5) . . . . ?
Zn1 N1 C5 C4 -145.5(2) . . . . ?
C1 N1 C5 C6 -174.5(3) . . . . ?
Zn1 N1 C5 C6 31.5(4) . . . . ?
C3 C4 C5 N1 -8.6(5) . . . . ?
C14 C4 C5 N1 168.9(3) . . . . ?
C3 C4 C5 C6 174.5(3) . . . . ?
C14 C4 C5 C6 -8.0(5) . . . . ?
N1 C5 C6 C12 -163.2(3) . . . . ?
C4 C5 C6 C12 13.8(5) . . . . ?
N1 C5 C6 C7 24.8(4) . . . . ?
C4 C5 C6 C7 -158.2(3) . . . . ?
C11 N2 C7 C8 3.1(5) . . . . ?
Zn1 N2 C7 C8 -167.0(2) . . . . ?
C11 N2 C7 C6 -177.7(3) . . . . ?
Zn1 N2 C7 C6 12.2(4) . . . . ?
C12 C6 C7 N2 135.8(3) . . . . ?
C5 C6 C7 N2 -52.3(4) . . . . ?
C12 C6 C7 C8 -45.0(4) . . . . ?
C5 C6 C7 C8 126.9(3) . . . . ?
N2 C7 C8 C9 -3.4(5) . . . . ?
C6 C7 C8 C9 177.4(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C7 N2 C11 C10 -0.5(5) . . . . ?
Zn1 N2 C11 C10 169.3(3) . . . . ?
C9 C10 C11 N2 -1.9(6) . . . . ?
C5 C6 C12 C13 -8.5(5) . . . . ?
C7 C6 C12 C13 163.5(3) . . . . ?
C5 C6 C12 C19 169.3(3) . . . . ?
C7 C6 C12 C19 -18.6(4) . . . . ?
C6 C12 C13 C18 177.4(3) . . . . ?
C19 C12 C13 C18 -0.5(5) . . . . ?
C6 C12 C13 C14 -2.3(5) . . . . ?
C19 C12 C13 C14 179.9(3) . . . . ?
C18 C13 C14 C15 3.9(5) . . . . ?
C12 C13 C14 C15 -176.5(3) . . . . ?
C18 C13 C14 C4 -171.7(3) . . . . ?
C12 C13 C14 C4 8.0(5) . . . . ?
C3 C4 C14 C15 -0.9(5) . . . . ?
C5 C4 C14 C15 -178.2(3) . . . . ?
C3 C4 C14 C13 174.5(3) . . . . ?
C5 C4 C14 C13 -2.8(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C4 C14 C15 C16 173.5(3) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C14 C15 C16 C25 -177.9(3) . . . . ?
C15 C16 C17 C18 2.8(5) . . . . ?
C25 C16 C17 C18 179.2(3) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C14 C13 C18 C17 -2.7(5) . . . . ?
C12 C13 C18 C17 177.7(3) . . . . ?
C6 C12 C19 C24 118.8(4) . . . . ?
C13 C12 C19 C24 -63.3(4) . . . . ?
C6 C12 C19 C20 -58.8(4) . . . . ?
C13 C12 C19 C20 119.1(3) . . . . ?
C24 C19 C20 C21 -2.5(5) . . . . ?
C12 C19 C20 C21 175.2(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C20 C21 C22 C29 -177.3(3) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C29 C22 C23 C24 178.1(3) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C20 C19 C24 C23 3.4(5) . . . . ?
C12 C19 C24 C23 -174.3(3) . . . . ?
C15 C16 C25 C28A -149.4(12) . . . . ?
C17 C16 C25 C28A 34.4(13) . . . . ?
C15 C16 C25 C27B -51.0(12) . . . . ?
C17 C16 C25 C27B 132.7(12) . . . . ?
C15 C16 C25 C27A -28.1(12) . . . . ?
C17 C16 C25 C27A 155.6(11) . . . . ?
C15 C16 C25 C26A 89.9(11) . . . . ?
C17 C16 C25 C26A -86.3(11) . . . . ?
C15 C16 C25 C26B 70.3(10) . . . . ?
C17 C16 C25 C26B -106.0(10) . . . . ?
C15 C16 C25 C28B -172.8(10) . . . . ?
C17 C16 C25 C28B 10.9(11) . . . . ?
C21 C22 C29 C32A -110.7(9) . . . . ?
C23 C22 C29 C32A 69.6(9) . . . . ?
C21 C22 C29 C30A 16.3(8) . . . . ?
C23 C22 C29 C30A -163.4(7) . . . . ?
C21 C22 C29 C30B 57.7(7) . . . . ?
C23 C22 C29 C30B -122.0(7) . . . . ?
C21 C22 C29 C31B -177.1(6) . . . . ?
C23 C22 C29 C31B 3.2(7) . . . . ?
C21 C22 C29 C32B -60.0(6) . . . . ?
C23 C22 C29 C32B 120.3(6) . . . . ?
C21 C22 C29 C31A 130.7(8) . . . . ?
C23 C22 C29 C31A -49.0(8) . . . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_l1347a
_database_code_depnum_ccdc_archive 'CCDC 2495950'
loop_
_audit_author_name
_audit_author_address
'Martin Lutz'
;Utrecht University
Netherlands
;
_audit_update_record             
;
2025-10-16 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H68 Cl2 N4 Ni, 6(C H2 Cl2)'
_chemical_formula_sum            'C70 H80 Cl14 N4 Ni'
_chemical_formula_weight         1532.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0227(3)
_cell_length_b                   12.0364(4)
_cell_length_c                   18.7791(5)
_cell_angle_alpha                102.479(1)
_cell_angle_beta                 93.579(2)
_cell_angle_gamma                108.074(1)
_cell_volume                     1874.50(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    34858
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      27.55

loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0103470 0.0808365 0.0200686 0.0414836 0.0269510 -0.0437874
-0.1096758 -0.0295927 -0.0267060

_exptl_crystal_description       block
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50304
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.122
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8627
_reflns_number_gt                7288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       Apex3
_computing_cell_refinement       Peakref
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+2.1783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8627
_refine_ls_number_parameters     447
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1249
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.500000 0.500000 0.01397(10) Uani 1 2 d S . P . .
Cl1 Cl 0.28672(6) 0.41381(5) 0.39716(3) 0.01946(12) Uani 1 1 d . . . . .
N1 N 0.5442(2) 0.67709(16) 0.48709(9) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.6732(2) 0.49176(16) 0.43103(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.5447(3) 0.7643(2) 0.54610(12) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.516310 0.741797 0.590124 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5844(3) 0.8846(2) 0.54562(13) 0.0247(5) Uani 1 1 d . . . . .
H2 H 0.579374 0.942877 0.587695 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6317(3) 0.9185(2) 0.48236(13) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.661677 1.000745 0.480673 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6346(3) 0.83098(19) 0.42198(12) 0.0204(4) Uani 1 1 d . . . . .
H4 H 0.668913 0.852733 0.378563 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5868(2) 0.70966(18) 0.42492(11) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.5890(2) 0.61445(18) 0.35936(11) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.6887(2) 0.53983(18) 0.37222(11) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.8055(2) 0.53134(19) 0.32769(12) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.813117 0.564391 0.285928 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9096(2) 0.4746(2) 0.34488(12) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.989173 0.467821 0.315040 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8962(2) 0.4277(2) 0.40630(12) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.967207 0.389283 0.419823 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7771(2) 0.43811(19) 0.44750(12) 0.0194(4) Uani 1 1 d . . . . .
H11 H 0.768113 0.405801 0.489545 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5194(2) 0.60639(19) 0.29200(11) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.4224(3) 0.68339(19) 0.27962(11) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.2867(3) 0.6746(2) 0.31241(12) 0.0213(4) Uani 1 1 d . . . . .
H14 H 0.260918 0.624999 0.345955 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1879(3) 0.7378(2) 0.29668(13) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.095819 0.730168 0.319846 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2205(3) 0.8117(2) 0.24796(13) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.3594(3) 0.8227(2) 0.21756(14) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.386875 0.874507 0.185310 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4593(3) 0.7610(2) 0.23264(14) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.553436 0.771316 0.210952 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5110(2) 0.5079(2) 0.22580(11) 0.0183(4) Uani 1 1 d . . . . .
C20 C 0.4326(3) 0.3886(2) 0.22510(13) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.393473 0.369599 0.268331 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4103(3) 0.2961(2) 0.16204(13) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.355399 0.215375 0.163179 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4664(3) 0.3191(2) 0.09737(12) 0.0250(5) Uani 1 1 d . . . . .
C23 C 0.5487(3) 0.4385(2) 0.09916(13) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.591285 0.457086 0.056497 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5705(3) 0.5315(2) 0.16162(12) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.626475 0.612185 0.160663 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1106(3) 0.8786(2) 0.22662(14) 0.0286(5) Uani 1 1 d . . . . .
C26 C 0.1930(4) 1.0148(3) 0.25465(19) 0.0442(7) Uani 1 1 d . . . . .
H26A H 0.212386 1.036386 0.308598 0.066 Uiso 1 1 calc R U . . .
H26B H 0.125954 1.057159 0.238049 0.066 Uiso 1 1 calc R U . . .
H26C H 0.293475 1.038026 0.235260 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0439(3) 0.8438(3) 0.2585(2) 0.0473(8) Uani 1 1 d . . . . .
H27A H -0.100438 0.757323 0.238969 0.071 Uiso 1 1 calc R U . . .
H27B H -0.108838 0.889807 0.244810 0.071 Uiso 1 1 calc R U . . .
H27C H -0.021714 0.861937 0.312327 0.071 Uiso 1 1 calc R U . . .
C28 C 0.0718(5) 0.8468(4) 0.14237(17) 0.0548(9) Uani 1 1 d . . . . .
H28A H 0.168976 0.873308 0.120863 0.082 Uiso 1 1 calc R U . . .
H28B H -0.000316 0.887407 0.128609 0.082 Uiso 1 1 calc R U . . .
H28C H 0.021881 0.759278 0.123875 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4406(4) 0.2190(2) 0.02689(13) 0.0342(6) Uani 1 1 d . . . . .
C30 C 0.5987(6) 0.2028(5) 0.0118(2) 0.0915(17) Uani 1 1 d . . . . .
H30A H 0.644707 0.183007 0.054090 0.137 Uiso 1 1 calc R U . . .
H30B H 0.670412 0.277749 0.004103 0.137 Uiso 1 1 calc R U . . .
H30C H 0.581904 0.137184 -0.032286 0.137 Uiso 1 1 calc R U . . .
C31 C 0.3306(8) 0.0996(3) 0.0326(2) 0.109(2) Uani 1 1 d . . . . .
H31A H 0.368174 0.079219 0.076573 0.163 Uiso 1 1 calc R U . . .
H31B H 0.326891 0.036994 -0.011258 0.163 Uiso 1 1 calc R U . . .
H31C H 0.224845 0.104612 0.036293 0.163 Uiso 1 1 calc R U . . .
C32 C 0.3791(6) 0.2534(3) -0.03902(18) 0.0684(12) Uani 1 1 d . . . . .
H32A H 0.359425 0.187031 -0.083020 0.103 Uiso 1 1 calc R U . . .
H32B H 0.457191 0.325975 -0.046278 0.103 Uiso 1 1 calc R U . . .
H32C H 0.280719 0.269338 -0.030472 0.103 Uiso 1 1 calc R U . . .
Cl2 Cl 0.97209(11) 0.20981(9) 0.52748(5) 0.0625(3) Uani 1 1 d D U . . .
Cl3 Cl 0.86277(10) 0.10808(7) 0.37141(4) 0.04669(19) Uani 1 1 d D U . . .
C33 C 1.0241(3) 0.1558(3) 0.44162(16) 0.0443(7) Uani 1 1 d D U . . .
H33A H 1.061813 0.087390 0.443532 0.053 Uiso 1 1 calc R U . . .
H33B H 1.111227 0.220425 0.430336 0.053 Uiso 1 1 calc R U . . .
Cl4 Cl -0.06142(10) 0.48331(8) 0.14419(4) 0.04857(19) Uani 1 1 d D U . . .
Cl5A Cl 0.1191(18) 0.4129(17) 0.0365(4) 0.145(4) Uani 0.36(2) 1 d D U P A 1
Cl5B Cl 0.1498(6) 0.4588(10) 0.03680(16) 0.119(2) Uani 0.64(2) 1 d D U P A 2
C34 C 0.1296(4) 0.4890(4) 0.12740(18) 0.0558(9) Uani 1 1 d D U . . .
H34A H 0.198784 0.573905 0.136069 0.067 Uiso 0.36(2) 1 calc R U P A 1
H34B H 0.173897 0.450557 0.160961 0.067 Uiso 0.36(2) 1 calc R U P A 1
H34C H 0.203791 0.570352 0.152080 0.067 Uiso 0.64(2) 1 calc R U P A 2
H34D H 0.159284 0.430165 0.149698 0.067 Uiso 0.64(2) 1 calc R U P A 2
Cl6A Cl 0.6644(3) 0.0737(3) 0.2026(2) 0.0984(11) Uani 0.757(9) 1 d D U P B 3
Cl7A Cl 0.9488(3) 0.1665(2) 0.14038(16) 0.0890(9) Uani 0.757(9) 1 d D U P B 3
C35A C 0.8237(9) 0.2004(5) 0.2029(5) 0.070(2) Uani 0.757(9) 1 d D U P B 3
H35A H 0.883839 0.233901 0.253016 0.085 Uiso 0.757(9) 1 calc R U P B 3
H35B H 0.784457 0.262810 0.190025 0.085 Uiso 0.757(9) 1 calc R U P B 3
Cl6B Cl 0.6794(19) 0.0630(9) 0.1930(9) 0.171(6) Uani 0.243(9) 1 d D U P B 4
Cl7B Cl 0.9800(17) 0.2219(17) 0.1914(14) 0.181(7) Uani 0.243(9) 1 d D U P B 4
C35B C 0.791(2) 0.2149(11) 0.212(3) 0.076(8) Uani 0.243(9) 1 d D U P B 4
H35C H 0.794995 0.254813 0.263901 0.091 Uiso 0.243(9) 1 calc R U P B 4
H35D H 0.744227 0.255824 0.180490 0.091 Uiso 0.243(9) 1 calc R U P B 4


_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
Ni1 N2 2.1032(17) . ?
Ni1 N2 2.1033(17) 2_666 ?
Ni1 N1 2.1140(18) 2_666 ?
Ni1 N1 2.1140(18) . ?
Ni1 Cl1 2.4373(5) 2_666 ?
Ni1 Cl1 2.4373(5) . ?
N1 C1 1.350(3) . ?
N1 C5 1.351(3) . ?
N2 C11 1.348(3) . ?
N2 C7 1.349(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(3) . ?
C6 C12 1.347(3) . ?
C6 C7 1.497(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.500(3) . ?
C12 C19 1.501(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C25 1.541(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 C29 1.535(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.526(4) . ?
C25 C26 1.529(4) . ?
C25 C28 1.536(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.503(5) . ?
C29 C32 1.513(4) . ?
C29 C30 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl2 C33 1.753(3) . ?
Cl3 C33 1.761(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl4 C34 1.755(3) . ?
Cl5A C34 1.736(6) . ?
Cl5B C34 1.695(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
Cl6A C35A 1.740(4) . ?
Cl7A C35A 1.750(6) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
Cl6B C35B 1.737(8) . ?
Cl7B C35B 1.752(8) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N2 180.0 . 2_666 ?
N2 Ni1 N1 94.54(7) . 2_666 ?
N2 Ni1 N1 85.46(7) 2_666 2_666 ?
N2 Ni1 N1 85.45(7) . . ?
N2 Ni1 N1 94.55(7) 2_666 . ?
N1 Ni1 N1 180.0 2_666 . ?
N2 Ni1 Cl1 87.11(5) . 2_666 ?
N2 Ni1 Cl1 92.89(5) 2_666 2_666 ?
N1 Ni1 Cl1 92.85(5) 2_666 2_666 ?
N1 Ni1 Cl1 87.15(5) . 2_666 ?
N2 Ni1 Cl1 92.89(5) . . ?
N2 Ni1 Cl1 87.11(5) 2_666 . ?
N1 Ni1 Cl1 87.15(5) 2_666 . ?
N1 Ni1 Cl1 92.85(5) . . ?
Cl1 Ni1 Cl1 180.0 2_666 . ?
C1 N1 C5 118.19(18) . . ?
C1 N1 Ni1 118.32(14) . . ?
C5 N1 Ni1 123.18(14) . . ?
C11 N2 C7 118.06(18) . . ?
C11 N2 Ni1 118.25(14) . . ?
C7 N2 Ni1 123.66(14) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.22(19) . . ?
N1 C5 C6 118.89(18) . . ?
C4 C5 C6 119.84(18) . . ?
C12 C6 C5 121.32(18) . . ?
C12 C6 C7 122.76(19) . . ?
C5 C6 C7 115.54(17) . . ?
N2 C7 C8 121.51(19) . . ?
N2 C7 C6 118.64(17) . . ?
C8 C7 C6 119.55(18) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.4(2) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C6 C12 C13 122.27(19) . . ?
C6 C12 C19 122.88(19) . . ?
C13 C12 C19 114.19(17) . . ?
C14 C13 C18 117.8(2) . . ?
C14 C13 C12 119.97(19) . . ?
C18 C13 C12 122.14(19) . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 116.7(2) . . ?
C17 C16 C25 120.0(2) . . ?
C15 C16 C25 123.3(2) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 117.5(2) . . ?
C20 C19 C12 119.82(19) . . ?
C24 C19 C12 122.5(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 116.8(2) . . ?
C23 C22 C29 120.6(2) . . ?
C21 C22 C29 122.6(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C27 C25 C26 108.7(2) . . ?
C27 C25 C28 108.1(3) . . ?
C26 C25 C28 109.0(3) . . ?
C27 C25 C16 112.1(2) . . ?
C26 C25 C16 109.6(2) . . ?
C28 C25 C16 109.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 109.6(4) . . ?
C31 C29 C30 107.7(4) . . ?
C32 C29 C30 106.7(3) . . ?
C31 C29 C22 112.5(2) . . ?
C32 C29 C22 110.8(2) . . ?
C30 C29 C22 109.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 C33 Cl3 111.12(16) . . ?
Cl2 C33 H33A 109.4 . . ?
Cl3 C33 H33A 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
Cl3 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
Cl5B C34 Cl4 113.8(2) . . ?
Cl5A C34 Cl4 108.1(5) . . ?
Cl5A C34 H34A 110.1 . . ?
Cl4 C34 H34A 110.1 . . ?
Cl5A C34 H34B 110.1 . . ?
Cl4 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
Cl5B C34 H34C 108.8 . . ?
Cl4 C34 H34C 108.8 . . ?
Cl5B C34 H34D 108.8 . . ?
Cl4 C34 H34D 108.8 . . ?
H34C C34 H34D 107.7 . . ?
Cl6A C35A Cl7A 111.9(4) . . ?
Cl6A C35A H35A 109.2 . . ?
Cl7A C35A H35A 109.2 . . ?
Cl6A C35A H35B 109.2 . . ?
Cl7A C35A H35B 109.2 . . ?
H35A C35A H35B 107.9 . . ?
Cl6B C35B Cl7B 106.7(9) . . ?
Cl6B C35B H35C 110.4 . . ?
Cl7B C35B H35C 110.4 . . ?
Cl6B C35B H35D 110.4 . . ?
Cl7B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.9(3) . . . . ?
Ni1 N1 C1 C2 174.70(17) . . . . ?
N1 C1 C2 C3 -2.4(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
Ni1 N1 C5 C4 -171.66(15) . . . . ?
C1 N1 C5 C6 179.18(18) . . . . ?
Ni1 N1 C5 C6 5.7(2) . . . . ?
C3 C4 C5 N1 -3.0(3) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
N1 C5 C6 C12 131.2(2) . . . . ?
C4 C5 C6 C12 -51.4(3) . . . . ?
N1 C5 C6 C7 -55.7(2) . . . . ?
C4 C5 C6 C7 121.7(2) . . . . ?
C11 N2 C7 C8 2.1(3) . . . . ?
Ni1 N2 C7 C8 -179.62(15) . . . . ?
C11 N2 C7 C6 -171.58(18) . . . . ?
Ni1 N2 C7 C6 6.7(3) . . . . ?
C12 C6 C7 N2 -138.3(2) . . . . ?
C5 C6 C7 N2 48.7(3) . . . . ?
C12 C6 C7 C8 47.9(3) . . . . ?
C5 C6 C7 C8 -125.1(2) . . . . ?
N2 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 172.36(19) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C7 N2 C11 C10 -1.4(3) . . . . ?
Ni1 N2 C11 C10 -179.81(17) . . . . ?
C9 C10 C11 N2 -0.1(3) . . . . ?
C5 C6 C12 C13 -6.2(3) . . . . ?
C7 C6 C12 C13 -178.77(18) . . . . ?
C5 C6 C12 C19 -176.32(18) . . . . ?
C7 C6 C12 C19 11.1(3) . . . . ?
C6 C12 C13 C14 -62.0(3) . . . . ?
C19 C12 C13 C14 109.0(2) . . . . ?
C6 C12 C13 C18 121.3(3) . . . . ?
C19 C12 C13 C18 -67.8(3) . . . . ?
C18 C13 C14 C15 2.3(3) . . . . ?
C12 C13 C14 C15 -174.6(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C14 C15 C16 C25 177.3(2) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C25 C16 C17 C18 -177.5(2) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C12 C13 C18 C17 174.3(2) . . . . ?
C6 C12 C19 C20 61.3(3) . . . . ?
C13 C12 C19 C20 -109.6(2) . . . . ?
C6 C12 C19 C24 -123.1(2) . . . . ?
C13 C12 C19 C24 66.0(3) . . . . ?
C24 C19 C20 C21 -1.7(4) . . . . ?
C12 C19 C20 C21 174.1(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C29 -178.9(2) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C29 C22 C23 C24 178.3(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C20 C19 C24 C23 1.2(3) . . . . ?
C12 C19 C24 C23 -174.5(2) . . . . ?
C17 C16 C25 C27 173.4(3) . . . . ?
C15 C16 C25 C27 -6.0(4) . . . . ?
C17 C16 C25 C26 -65.8(3) . . . . ?
C15 C16 C25 C26 114.8(3) . . . . ?
C17 C16 C25 C28 53.6(3) . . . . ?
C15 C16 C25 C28 -125.8(3) . . . . ?
C23 C22 C29 C31 -172.0(4) . . . . ?
C21 C22 C29 C31 8.2(5) . . . . ?
C23 C22 C29 C32 -48.9(4) . . . . ?
C21 C22 C29 C32 131.3(3) . . . . ?
C23 C22 C29 C30 68.4(4) . . . . ?
C21 C22 C29 C30 -111.4(4) . . . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073

