# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1585103'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
2,3,7,8,12,13,17-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatocobalt(II)
_chemical_name_common            
'beta-heptachloro-nitro-meso-tetraphenylporphyrin Co(II) complex'
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H24 Cl7 Co N5 O3, C H4 O'
_chemical_formula_sum            'C46 H28 Cl7 Co N5 O4'
_chemical_formula_weight         1021.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.157(2)
_cell_length_b                   13.9906(17)
_cell_length_c                   20.088(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.011(6)
_cell_angle_gamma                90
_cell_volume                     4266.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.81

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple-green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             2068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52971
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.979
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8341
_reflns_number_gt                6430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0428P)²+2.7873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8341
_refine_ls_number_parameters     697
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      2.228
_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
Co Co 0.68715(2) 0.41976(2) 0.45999(2) 0.02601(9) Uani 1 1 d . . . . .
Cl1 Cl 0.58711(6) 0.03541(5) 0.38691(4) 0.0506(3) Uani 0.925(3) 1 d D . P A 1
N10 N 0.5972(16) 0.0522(8) 0.3985(6) 0.0506(3) Uani 0.075(3) 1 d D . P A 2
O11 O 0.592(2) -0.0232(10) 0.4295(11) 0.089(9) Uani 0.075(3) 1 d D . P A 2
O12 O 0.561(2) 0.0602(15) 0.3333(6) 0.089(9) Uani 0.075(3) 1 d D . P A 2
Cl2 Cl 0.79464(6) 0.03100(6) 0.48831(5) 0.0510(3) Uani 0.900(3) 1 d D . P B 1
N8 N 0.7839(11) 0.0518(9) 0.4844(11) 0.0510(3) Uani 0.100(3) 1 d D . P B 2
O7 O 0.8366(13) 0.0534(13) 0.4517(13) 0.082(6) Uani 0.100(3) 1 d D . P B 2
O8 O 0.7821(14) -0.0162(10) 0.5236(13) 0.082(6) Uani 0.100(3) 1 d D . P B 2
Cl3 Cl 0.99521(5) 0.33347(6) 0.70142(4) 0.0534(3) Uani 0.917(3) 1 d D . P C 1
N11 N 0.9865(9) 0.3468(16) 0.6865(8) 0.0534(3) Uani 0.083(3) 1 d D . P C 2
O13 O 1.0658(10) 0.354(2) 0.6932(13) 0.085(7) Uani 0.083(3) 1 d D U P C 2
O14 O 0.9637(14) 0.304(2) 0.7317(11) 0.085(7) Uani 0.083(3) 1 d D U P C 2
Cl4 Cl 0.98836(6) 0.56193(6) 0.67930(4) 0.0523(3) Uani 0.902(3) 1 d D . P D 1
N9 N 0.9846(7) 0.5466(11) 0.6614(10) 0.0523(3) Uani 0.098(3) 1 d D . P D 2
O9 O 0.9564(14) 0.6173(13) 0.6845(14) 0.109(8) Uani 0.098(3) 1 d D . P D 2
O10 O 1.0646(6) 0.5336(15) 0.6749(15) 0.109(8) Uani 0.098(3) 1 d D . P D 2
Cl5 Cl 0.83341(6) 0.75537(8) 0.38757(6) 0.0637(4) Uani 0.833(3) 1 d D . P E 1
N6 N 0.8122(6) 0.7425(5) 0.3827(8) 0.0637(4) Uani 0.167(3) 1 d D . P E 2
O3 O 0.8082(7) 0.8305(4) 0.3914(8) 0.071(3) Uani 0.167(3) 1 d D . P E 2
O4 O 0.8814(6) 0.7049(7) 0.3808(8) 0.071(3) Uani 0.167(3) 1 d D . P E 2
Cl6 Cl 0.62121(8) 0.76027(8) 0.29586(6) 0.0704(4) Uani 0.835(3) 1 d D . P F 1
N7 N 0.6336(13) 0.7472(9) 0.3092(6) 0.0704(4) Uani 0.165(3) 1 d D . P F 2
O5 O 0.5979(11) 0.7123(8) 0.2499(3) 0.090(4) Uani 0.165(3) 1 d D . P F 2
O6 O 0.6362(11) 0.8338(5) 0.3191(6) 0.090(4) Uani 0.165(3) 1 d D . P F 2
Cl7 Cl 0.33851(5) 0.56797(6) 0.38962(5) 0.0470(3) Uani 0.918(3) 1 d D . P G 1
N12 N 0.3510(7) 0.5496(11) 0.3866(11) 0.0470(3) Uani 0.082(3) 1 d D . P G 2
O15 O 0.2783(7) 0.5295(17) 0.3420(15) 0.085(8) Uani 0.082(3) 1 d D . P G 2
O16 O 0.3614(13) 0.6226(14) 0.4238(15) 0.085(8) Uani 0.082(3) 1 d D . P G 2
Cl8 Cl 0.32700(11) 0.33785(16) 0.41675(8) 0.0477(5) Uani 0.770(3) 1 d D . P H 1
N5 N 0.3428(4) 0.3539(12) 0.4164(7) 0.053(8) Uani 0.230(3) 1 d D . P H 2
O1 O 0.3510(5) 0.2986(5) 0.4666(3) 0.046(2) Uani 0.230(3) 1 d D . P H 2
O2 O 0.2696(4) 0.3718(6) 0.3718(4) 0.049(2) Uani 0.230(3) 1 d D . P H 2
O1S O 0.71648(15) 0.38765(15) 0.36139(10) 0.0539(5) Uani 1 1 d . . . . .
H1S H 0.739(2) 0.4287(19) 0.3488(16) 0.081 Uiso 1 1 d . U . . .
C1S C 0.6933(2) 0.3088(2) 0.31633(16) 0.0682(9) Uani 1 1 d . . . . .
H1SA H 0.718769 0.315632 0.278755 0.102 Uiso 1 1 calc R U . . .
H1SB H 0.629022 0.305070 0.295188 0.102 Uiso 1 1 calc R U . . .
H1SC H 0.715876 0.250430 0.343379 0.102 Uiso 1 1 calc R U . . .
O2S O 0.7948(4) 0.5127(3) 0.2994(3) 0.1743(19) Uani 1 1 d . . . . .
H2S H 0.833145 0.470268 0.304263 0.261 Uiso 1 1 calc R U . . .
C2S C 0.7633(4) 0.5409(4) 0.2315(3) 0.139(2) Uani 1 1 d . . . . .
H2S1 H 0.800731 0.591842 0.223888 0.208 Uiso 1 1 calc R U . . .
H2S2 H 0.703083 0.564851 0.220402 0.208 Uiso 1 1 calc R U . . .
H2S3 H 0.763142 0.486586 0.200667 0.208 Uiso 1 1 calc R U . . .
N1 N 0.68073(11) 0.28299(13) 0.47515(10) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.80935(11) 0.42177(13) 0.52534(9) 0.0272(4) Uani 1 1 d . . . . .
N3 N 0.69506(11) 0.55416(13) 0.43841(10) 0.0282(4) Uani 1 1 d . . . . .
N4 N 0.55893(11) 0.42602(13) 0.41631(9) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.61017(14) 0.22570(16) 0.43907(12) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.64190(14) 0.12998(14) 0.43755(12) 0.0342(5) Uani 1 1 d D . . . .
C3 C 0.72727(14) 0.12869(14) 0.47836(13) 0.0344(5) Uani 1 1 d D . . . .
C4 C 0.75152(14) 0.22417(16) 0.50450(12) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.82941(14) 0.25256(17) 0.55722(12) 0.0303(5) Uani 1 1 d . . . . .
C6 C 0.85127(14) 0.34830(16) 0.57010(11) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.92331(14) 0.38880(17) 0.62799(10) 0.0342(5) Uani 1 1 d D . . . .
C8 C 0.92475(14) 0.48308(16) 0.61678(11) 0.0342(5) Uani 1 1 d D . . . .
C9 C 0.85720(14) 0.50402(16) 0.55001(12) 0.0298(5) Uani 1 1 d . . . . .
C10 C 0.84681(15) 0.58865(16) 0.51144(12) 0.0315(5) Uani 1 1 d . . . . .
C11 C 0.77143(14) 0.60478(16) 0.45231(12) 0.0310(5) Uani 1 1 d . . . . .
C12 C 0.75578(14) 0.68425(16) 0.40433(13) 0.0393(6) Uani 1 1 d D . . . .
C13 C 0.66946(16) 0.68564(16) 0.36666(11) 0.0402(6) Uani 1 1 d D . . . .
C14 C 0.62935(15) 0.60696(16) 0.39046(12) 0.0312(5) Uani 1 1 d . . . . .
C15 C 0.54046(14) 0.59264(16) 0.37790(11) 0.0306(5) Uani 1 1 d . . . . .
C16 C 0.50966(14) 0.50873(16) 0.39863(11) 0.0283(5) Uani 1 1 d . . . . .
C17 C 0.42165(13) 0.48796(15) 0.39652(11) 0.0311(5) Uani 1 1 d D . . . .
C18 C 0.41711(13) 0.39395(17) 0.40744(11) 0.0313(5) Uani 1 1 d D . . . .
C19 C 0.50192(14) 0.35317(16) 0.41671(11) 0.0286(5) Uani 1 1 d . . . . .
C20 C 0.52307(14) 0.25624(16) 0.41762(11) 0.0301(5) Uani 1 1 d . . . . .
C21 C 0.88643(15) 0.17882(17) 0.60530(12) 0.0343(5) Uani 1 1 d . . . . .
C22 C 0.86161(18) 0.14309(19) 0.65990(14) 0.0446(6) Uani 1 1 d . . . . .
H22A H 0.806621 0.161004 0.663566 0.054 Uiso 1 1 calc R U . . .
C23 C 0.9167(2) 0.0813(2) 0.70923(15) 0.0553(8) Uani 1 1 d . . . . .
H23A H 0.900242 0.058550 0.747492 0.066 Uiso 1 1 calc R U . . .
C24 C 0.9944(2) 0.0529(2) 0.70307(17) 0.0620(9) Uani 1 1 d . . . . .
H24A H 1.032217 0.010960 0.737260 0.074 Uiso 1 1 calc R U . . .
C25 C 1.01818(18) 0.0850(2) 0.64736(17) 0.0570(8) Uani 1 1 d . . . . .
H25A H 1.071391 0.063320 0.642213 0.068 Uiso 1 1 calc R U . . .
C26 C 0.96473(16) 0.14869(19) 0.59888(15) 0.0452(7) Uani 1 1 d . . . . .
H26A H 0.981925 0.171771 0.561078 0.054 Uiso 1 1 calc R U . . .
C27 C 0.91413(15) 0.66516(17) 0.53629(12) 0.0353(5) Uani 1 1 d . . . . .
C28 C 1.00052(16) 0.6507(2) 0.53969(13) 0.0436(6) Uani 1 1 d . . . . .
H28A H 1.016463 0.592465 0.522973 0.052 Uiso 1 1 calc R U . . .
C29 C 1.06303(19) 0.7201(2) 0.56708(15) 0.0582(8) Uani 1 1 d . . . . .
H29A H 1.122178 0.709355 0.569865 0.070 Uiso 1 1 calc R U . . .
C30 C 1.0403(2) 0.8052(3) 0.59049(17) 0.0698(10) Uani 1 1 d . . . . .
H30A H 1.083816 0.852905 0.609686 0.084 Uiso 1 1 calc R U . . .
C31 C 0.9542(2) 0.8215(2) 0.58615(17) 0.0676(9) Uani 1 1 d . . . . .
H31A H 0.938361 0.880603 0.601802 0.081 Uiso 1 1 calc R U . . .
C32 C 0.89147(19) 0.75184(19) 0.55905(15) 0.0482(7) Uani 1 1 d . . . . .
H32A H 0.832271 0.763143 0.555917 0.058 Uiso 1 1 calc R U . . .
C33 C 0.47856(15) 0.67313(17) 0.34580(12) 0.0340(5) Uani 1 1 d . . . . .
C34 C 0.4807(2) 0.7536(2) 0.38579(16) 0.0616(9) Uani 1 1 d . . . . .
H34A H 0.519832 0.756716 0.433389 0.074 Uiso 1 1 calc R U . . .
C35 C 0.4259(2) 0.8297(2) 0.35683(19) 0.0762(11) Uani 1 1 d . . . . .
H35A H 0.426838 0.884575 0.384965 0.091 Uiso 1 1 calc R U . . .
C36 C 0.3703(2) 0.8270(2) 0.28782(18) 0.0603(8) Uani 1 1 d . . . . .
H36A H 0.333202 0.879956 0.268030 0.072 Uiso 1 1 calc R U . . .
C37 C 0.36844(18) 0.7478(2) 0.24772(15) 0.0508(7) Uani 1 1 d . . . . .
H37A H 0.330123 0.745724 0.199813 0.061 Uiso 1 1 calc R U . . .
C38 C 0.42203(17) 0.67049(18) 0.27646(13) 0.0413(6) Uani 1 1 d . . . . .
H38A H 0.419952 0.615315 0.248366 0.050 Uiso 1 1 calc R U . . .
C39 C 0.45005(15) 0.18554(17) 0.39498(13) 0.0340(5) Uani 1 1 d . . . . .
C40 C 0.39198(17) 0.1869(2) 0.32615(14) 0.0479(7) Uani 1 1 d . . . . .
H40A H 0.399700 0.232000 0.293396 0.057 Uiso 1 1 calc R U . . .
C41 C 0.3230(2) 0.1233(3) 0.3048(2) 0.0721(10) Uani 1 1 d . . . . .
H41A H 0.284323 0.123382 0.256939 0.087 Uiso 1 1 calc R U . . .
C42 C 0.3099(2) 0.0604(2) 0.3516(3) 0.0808(12) Uani 1 1 d . . . . .
H42A H 0.261383 0.017545 0.336780 0.097 Uiso 1 1 calc R U . . .
C43 C 0.3663(2) 0.0587(2) 0.4202(2) 0.0673(10) Uani 1 1 d . . . . .
H43A H 0.356596 0.015190 0.453010 0.081 Uiso 1 1 calc R U . . .
C44 C 0.43730(18) 0.11991(19) 0.44169(15) 0.0462(6) Uani 1 1 d . . . . .
H44A H 0.477599 0.116879 0.488905 0.055 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
Co N3 1.9437(18) . ?
Co N1 1.9460(19) . ?
Co N4 1.9559(18) . ?
Co N2 1.9617(17) . ?
Co O1S 2.2343(18) . ?
Cl1 C2 1.7184(17) . ?
N10 O11 1.241(4) . ?
N10 O12 1.242(4) . ?
N10 C2 1.391(4) . ?
Cl2 C3 1.7159(17) . ?
N8 O8 1.242(4) . ?
N8 O7 1.242(4) . ?
N8 C3 1.391(4) . ?
Cl3 C7 1.7180(17) . ?
N11 O14 1.245(5) . ?
N11 O13 1.245(5) . ?
N11 C7 1.396(5) . ?
Cl4 C8 1.7225(17) . ?
N9 O10 1.240(4) . ?
N9 O9 1.242(4) . ?
N9 C8 1.392(4) . ?
Cl5 C12 1.7221(17) . ?
N6 O3 1.248(5) . ?
N6 O4 1.249(4) . ?
N6 C12 1.398(5) . ?
Cl6 C13 1.7210(17) . ?
N7 O6 1.226(11) . ?
N7 O5 1.234(11) . ?
N7 C13 1.397(5) . ?
Cl7 C17 1.7174(17) . ?
N12 O15 1.241(4) . ?
N12 O16 1.242(4) . ?
N12 C17 1.390(4) . ?
Cl8 C18 1.7197(19) . ?
N5 O2 1.241(4) . ?
N5 O1 1.241(4) . ?
N5 C18 1.392(5) . ?
O1S C1S 1.394(3) . ?
O1S H1S 0.77(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.342(6) . ?
O2S H2S 0.8400 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N1 C4 1.368(3) . ?
N1 C1 1.379(3) . ?
N2 C9 1.380(3) . ?
N2 C6 1.381(3) . ?
N3 C11 1.366(3) . ?
N3 C14 1.379(3) . ?
N4 C19 1.376(3) . ?
N4 C16 1.380(3) . ?
C1 C20 1.391(3) . ?
C1 C2 1.438(3) . ?
C2 C3 1.342(3) . ?
C3 C4 1.440(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.387(3) . ?
C5 C21 1.496(3) . ?
C6 C7 1.450(3) . ?
C7 C8 1.340(3) . ?
C8 C9 1.440(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.398(3) . ?
C10 C27 1.485(3) . ?
C11 C12 1.436(3) . ?
C12 C13 1.340(3) . ?
C13 C14 1.440(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.393(3) . ?
C15 C33 1.497(3) . ?
C16 C17 1.438(3) . ?
C17 C18 1.339(3) . ?
C18 C19 1.436(3) . ?
C19 C20 1.397(3) . ?
C20 C39 1.486(3) . ?
C21 C26 1.381(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.362(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.389(4) . ?
C27 C28 1.389(3) . ?
C28 C29 1.373(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.377(4) . ?
C33 C38 1.380(3) . ?
C34 C35 1.379(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.371(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.365(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.378(4) . ?
C39 C40 1.380(3) . ?
C40 C41 1.375(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.357(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.367(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co N1 175.79(8) . . ?
N3 Co N4 89.83(7) . . ?
N1 Co N4 90.53(7) . . ?
N3 Co N2 90.43(7) . . ?
N1 Co N2 90.27(7) . . ?
N4 Co N2 165.60(8) . . ?
N3 Co O1S 86.94(8) . . ?
N1 Co O1S 88.85(8) . . ?
N4 Co O1S 97.16(8) . . ?
N2 Co O1S 97.23(8) . . ?
O11 N10 O12 121.4(5) . . ?
O11 N10 C2 119.4(5) . . ?
O12 N10 C2 119.2(5) . . ?
O8 N8 O7 121.2(5) . . ?
O8 N8 C3 119.4(5) . . ?
O7 N8 C3 119.3(5) . . ?
O14 N11 O13 120.6(6) . . ?
O14 N11 C7 120.2(11) . . ?
O13 N11 C7 119.2(11) . . ?
O10 N9 O9 121.6(5) . . ?
O10 N9 C8 119.3(5) . . ?
O9 N9 C8 119.0(5) . . ?
O3 N6 O4 120.7(6) . . ?
O3 N6 C12 117.5(5) . . ?
O4 N6 C12 116.7(5) . . ?
O6 N7 O5 121.8(5) . . ?
O6 N7 C13 119.6(9) . . ?
O5 N7 C13 118.6(9) . . ?
O15 N12 O16 121.4(5) . . ?
O15 N12 C17 119.4(5) . . ?
O16 N12 C17 119.2(5) . . ?
O2 N5 O1 121.6(5) . . ?
O2 N5 C18 118.4(6) . . ?
O1 N5 C18 119.9(6) . . ?
C1S O1S Co 130.05(19) . . ?
C1S O1S H1S 115.5(16) . . ?
Co O1S H1S 114.2(16) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C4 N1 C1 107.21(18) . . ?
C4 N1 Co 125.28(14) . . ?
C1 N1 Co 124.61(14) . . ?
C9 N2 C6 107.28(17) . . ?
C9 N2 Co 124.33(14) . . ?
C6 N2 Co 125.60(14) . . ?
C11 N3 C14 106.91(18) . . ?
C11 N3 Co 125.43(15) . . ?
C14 N3 Co 125.48(15) . . ?
C19 N4 C16 107.11(17) . . ?
C19 N4 Co 124.94(14) . . ?
C16 N4 Co 125.59(14) . . ?
N1 C1 C20 123.5(2) . . ?
N1 C1 C2 108.40(18) . . ?
C20 C1 C2 127.6(2) . . ?
C3 C2 N10 124.1(10) . . ?
C3 C2 C1 107.39(16) . . ?
N10 C2 C1 128.4(10) . . ?
C3 C2 Cl1 124.39(17) . . ?
C1 C2 Cl1 127.91(17) . . ?
C2 C3 N8 124.9(10) . . ?
C2 C3 C4 107.75(16) . . ?
N8 C3 C4 126.7(10) . . ?
C2 C3 Cl2 124.08(17) . . ?
C4 C3 Cl2 127.88(17) . . ?
N1 C4 C5 124.0(2) . . ?
N1 C4 C3 108.54(18) . . ?
C5 C4 C3 127.1(2) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 C21 119.0(2) . . ?
C4 C5 C21 119.3(2) . . ?
N2 C6 C5 124.10(19) . . ?
N2 C6 C7 108.16(19) . . ?
C5 C6 C7 127.6(2) . . ?
C8 C7 N11 120.4(10) . . ?
C8 C7 C6 107.77(16) . . ?
N11 C7 C6 131.8(10) . . ?
C8 C7 Cl3 122.85(17) . . ?
C6 C7 Cl3 129.34(18) . . ?
C7 C8 N9 124.7(9) . . ?
C7 C8 C9 107.80(16) . . ?
N9 C8 C9 127.5(9) . . ?
C7 C8 Cl4 123.25(17) . . ?
C9 C8 Cl4 128.44(18) . . ?
N2 C9 C10 124.2(2) . . ?
N2 C9 C8 108.52(19) . . ?
C10 C9 C8 126.8(2) . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 C27 119.4(2) . . ?
C11 C10 C27 119.6(2) . . ?
N3 C11 C10 123.6(2) . . ?
N3 C11 C12 108.96(18) . . ?
C10 C11 C12 126.7(2) . . ?
C13 C12 N6 118.6(6) . . ?
C13 C12 C11 107.48(16) . . ?
N6 C12 C11 132.5(5) . . ?
C13 C12 Cl5 124.61(18) . . ?
C11 C12 Cl5 127.29(18) . . ?
C12 C13 N7 122.2(9) . . ?
C12 C13 C14 107.53(16) . . ?
N7 C13 C14 129.7(8) . . ?
C12 C13 Cl6 124.40(18) . . ?
C14 C13 Cl6 127.61(18) . . ?
N3 C14 C15 123.5(2) . . ?
N3 C14 C13 108.37(19) . . ?
C15 C14 C13 127.3(2) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 C33 117.9(2) . . ?
C16 C15 C33 120.5(2) . . ?
N4 C16 C15 123.3(2) . . ?
N4 C16 C17 108.40(18) . . ?
C15 C16 C17 127.8(2) . . ?
C18 C17 N12 123.0(9) . . ?
C18 C17 C16 107.62(16) . . ?
N12 C17 C16 129.4(9) . . ?
C18 C17 Cl7 124.62(17) . . ?
C16 C17 Cl7 127.52(18) . . ?
C17 C18 N5 121.0(7) . . ?
C17 C18 C19 107.94(17) . . ?
N5 C18 C19 130.6(6) . . ?
C17 C18 Cl8 124.18(19) . . ?
C19 C18 Cl8 127.60(19) . . ?
N4 C19 C20 123.9(2) . . ?
N4 C19 C18 108.41(19) . . ?
C20 C19 C18 127.3(2) . . ?
C1 C20 C19 121.3(2) . . ?
C1 C20 C39 120.2(2) . . ?
C19 C20 C39 118.5(2) . . ?
C26 C21 C22 119.1(2) . . ?
C26 C21 C5 122.1(2) . . ?
C22 C21 C5 118.7(2) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C32 C27 C28 119.0(2) . . ?
C32 C27 C10 119.6(2) . . ?
C28 C27 C10 121.3(2) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C34 C33 C38 119.1(2) . . ?
C34 C33 C15 119.0(2) . . ?
C38 C33 C15 121.9(2) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.3(3) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C33 C38 C37 120.3(2) . . ?
C33 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C44 C39 C40 118.9(2) . . ?
C44 C39 C20 121.5(2) . . ?
C40 C39 C20 119.6(2) . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 120.1(3) . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?

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
C4 N1 C1 C20 163.3(2) . . . . ?
Co N1 C1 C20 -35.2(3) . . . . ?
C4 N1 C1 C2 -8.7(2) . . . . ?
Co N1 C1 C2 152.80(16) . . . . ?
O11 N10 C2 C3 59(3) . . . . ?
O12 N10 C2 C3 -122(2) . . . . ?
O11 N10 C2 C1 -125(2) . . . . ?
O12 N10 C2 C1 54(3) . . . . ?
N1 C1 C2 C3 6.5(3) . . . . ?
C20 C1 C2 C3 -165.1(2) . . . . ?
N1 C1 C2 N10 -169.6(11) . . . . ?
C20 C1 C2 N10 18.8(11) . . . . ?
N1 C1 C2 Cl1 -167.33(18) . . . . ?
C20 C1 C2 Cl1 21.1(4) . . . . ?
N10 C2 C3 N8 3.6(12) . . . . ?
C1 C2 C3 N8 -172.7(6) . . . . ?
N10 C2 C3 C4 174.5(10) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
Cl1 C2 C3 C4 172.34(18) . . . . ?
C1 C2 C3 Cl2 -175.96(18) . . . . ?
Cl1 C2 C3 Cl2 -1.8(3) . . . . ?
O8 N8 C3 C2 -80(2) . . . . ?
O7 N8 C3 C2 102(2) . . . . ?
O8 N8 C3 C4 110.8(19) . . . . ?
O7 N8 C3 C4 -68(2) . . . . ?
C1 N1 C4 C5 -165.5(2) . . . . ?
Co N1 C4 C5 33.2(3) . . . . ?
C1 N1 C4 C3 7.6(2) . . . . ?
Co N1 C4 C3 -153.74(16) . . . . ?
C2 C3 C4 N1 -3.6(3) . . . . ?
N8 C3 C4 N1 167.1(8) . . . . ?
Cl2 C3 C4 N1 170.32(18) . . . . ?
C2 C3 C4 C5 169.2(2) . . . . ?
N8 C3 C4 C5 -20.1(8) . . . . ?
Cl2 C3 C4 C5 -16.9(4) . . . . ?
N1 C4 C5 C6 -18.5(4) . . . . ?
C3 C4 C5 C6 169.7(2) . . . . ?
N1 C4 C5 C21 155.7(2) . . . . ?
C3 C4 C5 C21 -16.0(4) . . . . ?
C9 N2 C6 C5 -171.1(2) . . . . ?
Co N2 C6 C5 27.2(3) . . . . ?
C9 N2 C6 C7 5.1(2) . . . . ?
Co N2 C6 C7 -156.56(15) . . . . ?
C4 C5 C6 N2 -12.9(4) . . . . ?
C21 C5 C6 N2 172.9(2) . . . . ?
C4 C5 C6 C7 171.7(2) . . . . ?
C21 C5 C6 C7 -2.6(4) . . . . ?
O14 N11 C7 C8 120(2) . . . . ?
O13 N11 C7 C8 -60(2) . . . . ?
O14 N11 C7 C6 -63(3) . . . . ?
O13 N11 C7 C6 118(2) . . . . ?
N2 C6 C7 C8 -1.2(3) . . . . ?
C5 C6 C7 C8 174.8(2) . . . . ?
N2 C6 C7 N11 -179.1(12) . . . . ?
C5 C6 C7 N11 -3.0(12) . . . . ?
N2 C6 C7 Cl3 176.81(18) . . . . ?
C5 C6 C7 Cl3 -7.2(4) . . . . ?
N11 C7 C8 N9 -2.2(14) . . . . ?
C6 C7 C8 N9 179.6(10) . . . . ?
N11 C7 C8 C9 175.1(10) . . . . ?
C6 C7 C8 C9 -3.0(3) . . . . ?
Cl3 C7 C8 C9 178.79(18) . . . . ?
C6 C7 C8 Cl4 169.37(18) . . . . ?
Cl3 C7 C8 Cl4 -8.8(3) . . . . ?
O10 N9 C8 C7 58(2) . . . . ?
O9 N9 C8 C7 -125.3(19) . . . . ?
O10 N9 C8 C9 -119.0(19) . . . . ?
O9 N9 C8 C9 58(2) . . . . ?
C6 N2 C9 C10 166.1(2) . . . . ?
Co N2 C9 C10 -31.9(3) . . . . ?
C6 N2 C9 C8 -7.0(2) . . . . ?
Co N2 C9 C8 154.99(15) . . . . ?
C7 C8 C9 N2 6.3(3) . . . . ?
N9 C8 C9 N2 -176.5(10) . . . . ?
Cl4 C8 C9 N2 -165.59(18) . . . . ?
C7 C8 C9 C10 -166.6(2) . . . . ?
N9 C8 C9 C10 10.7(10) . . . . ?
Cl4 C8 C9 C10 21.5(4) . . . . ?
N2 C9 C10 C11 17.2(4) . . . . ?
C8 C9 C10 C11 -171.0(2) . . . . ?
N2 C9 C10 C27 -166.7(2) . . . . ?
C8 C9 C10 C27 5.1(4) . . . . ?
C14 N3 C11 C10 162.0(2) . . . . ?
Co N3 C11 C10 -34.2(3) . . . . ?
C14 N3 C11 C12 -8.5(3) . . . . ?
Co N3 C11 C12 155.35(17) . . . . ?
C9 C10 C11 N3 17.2(4) . . . . ?
C27 C10 C11 N3 -158.8(2) . . . . ?
C9 C10 C11 C12 -174.0(2) . . . . ?
C27 C10 C11 C12 10.0(4) . . . . ?
O3 N6 C12 C13 71.3(13) . . . . ?
O4 N6 C12 C13 -133.9(10) . . . . ?
O3 N6 C12 C11 -123.8(10) . . . . ?
O4 N6 C12 C11 31.1(15) . . . . ?
N3 C11 C12 C13 5.3(3) . . . . ?
C10 C11 C12 C13 -164.8(2) . . . . ?
N3 C11 C12 N6 -160.9(7) . . . . ?
C10 C11 C12 N6 29.0(8) . . . . ?
N3 C11 C12 Cl5 -165.99(19) . . . . ?
C10 C11 C12 Cl5 23.9(4) . . . . ?
N6 C12 C13 N7 -3.8(10) . . . . ?
C11 C12 C13 N7 -172.2(8) . . . . ?
N6 C12 C13 C14 168.5(5) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
Cl5 C12 C13 C14 171.7(2) . . . . ?
C11 C12 C13 Cl6 -172.7(2) . . . . ?
Cl5 C12 C13 Cl6 -1.1(4) . . . . ?
O6 N7 C13 C12 -65(2) . . . . ?
O5 N7 C13 C12 117.0(16) . . . . ?
O6 N7 C13 C14 124.6(15) . . . . ?
O5 N7 C13 C14 -53(2) . . . . ?
C11 N3 C14 C15 -162.2(2) . . . . ?
Co N3 C14 C15 33.9(3) . . . . ?
C11 N3 C14 C13 8.5(3) . . . . ?
Co N3 C14 C13 -155.35(17) . . . . ?
C12 C13 C14 N3 -5.3(3) . . . . ?
N7 C13 C14 N3 166.1(10) . . . . ?
Cl6 C13 C14 N3 167.1(2) . . . . ?
C12 C13 C14 C15 164.9(2) . . . . ?
N7 C13 C14 C15 -23.6(10) . . . . ?
Cl6 C13 C14 C15 -22.6(4) . . . . ?
N3 C14 C15 C16 -17.0(4) . . . . ?
C13 C14 C15 C16 174.1(2) . . . . ?
N3 C14 C15 C33 158.7(2) . . . . ?
C13 C14 C15 C33 -10.2(4) . . . . ?
C19 N4 C16 C15 -165.4(2) . . . . ?
Co N4 C16 C15 31.4(3) . . . . ?
C19 N4 C16 C17 7.1(2) . . . . ?
Co N4 C16 C17 -156.13(15) . . . . ?
C14 C15 C16 N4 -16.6(3) . . . . ?
C33 C15 C16 N4 167.8(2) . . . . ?
C14 C15 C16 C17 172.4(2) . . . . ?
C33 C15 C16 C17 -3.2(4) . . . . ?
O15 N12 C17 C18 -51(3) . . . . ?
O16 N12 C17 C18 128(2) . . . . ?
O15 N12 C17 C16 131(2) . . . . ?
O16 N12 C17 C16 -51(3) . . . . ?
N4 C16 C17 C18 -4.4(2) . . . . ?
C15 C16 C17 C18 167.7(2) . . . . ?
N4 C16 C17 N12 174.5(11) . . . . ?
C15 C16 C17 N12 -13.4(11) . . . . ?
N4 C16 C17 Cl7 170.04(16) . . . . ?
C15 C16 C17 Cl7 -17.9(3) . . . . ?
N12 C17 C18 N5 -6.4(12) . . . . ?
C16 C17 C18 N5 172.6(7) . . . . ?
N12 C17 C18 C19 -179.0(10) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
Cl7 C17 C18 C19 -174.63(16) . . . . ?
C16 C17 C18 Cl8 174.38(17) . . . . ?
Cl7 C17 C18 Cl8 -0.3(3) . . . . ?
O2 N5 C18 C17 51.5(19) . . . . ?
O1 N5 C18 C17 -131.4(13) . . . . ?
O2 N5 C18 C19 -137.8(11) . . . . ?
O1 N5 C18 C19 39(2) . . . . ?
C16 N4 C19 C20 166.1(2) . . . . ?
Co N4 C19 C20 -30.6(3) . . . . ?
C16 N4 C19 C18 -7.1(2) . . . . ?
Co N4 C19 C18 156.28(15) . . . . ?
C17 C18 C19 N4 4.4(2) . . . . ?
N5 C18 C19 N4 -167.2(9) . . . . ?
Cl8 C18 C19 N4 -169.71(18) . . . . ?
C17 C18 C19 C20 -168.5(2) . . . . ?
N5 C18 C19 C20 19.9(10) . . . . ?
Cl8 C18 C19 C20 17.4(4) . . . . ?
N1 C1 C20 C19 14.9(3) . . . . ?
C2 C1 C20 C19 -174.7(2) . . . . ?
N1 C1 C20 C39 -165.1(2) . . . . ?
C2 C1 C20 C39 5.3(4) . . . . ?
N4 C19 C20 C1 19.4(3) . . . . ?
C18 C19 C20 C1 -168.8(2) . . . . ?
N4 C19 C20 C39 -160.6(2) . . . . ?
C18 C19 C20 C39 11.2(3) . . . . ?
C6 C5 C21 C26 -80.0(3) . . . . ?
C4 C5 C21 C26 105.6(3) . . . . ?
C6 C5 C21 C22 97.0(3) . . . . ?
C4 C5 C21 C22 -77.4(3) . . . . ?
C26 C21 C22 C23 2.9(4) . . . . ?
C5 C21 C22 C23 -174.2(2) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C5 C21 C26 C25 175.8(2) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C9 C10 C27 C32 -114.3(3) . . . . ?
C11 C10 C27 C32 61.8(3) . . . . ?
C9 C10 C27 C28 63.4(3) . . . . ?
C11 C10 C27 C28 -120.5(3) . . . . ?
C32 C27 C28 C29 1.9(4) . . . . ?
C10 C27 C28 C29 -175.8(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C27 0.2(5) . . . . ?
C28 C27 C32 C31 -1.5(4) . . . . ?
C10 C27 C32 C31 176.2(3) . . . . ?
C14 C15 C33 C34 -69.7(3) . . . . ?
C16 C15 C33 C34 106.1(3) . . . . ?
C14 C15 C33 C38 107.6(3) . . . . ?
C16 C15 C33 C38 -76.6(3) . . . . ?
C38 C33 C34 C35 0.9(5) . . . . ?
C15 C33 C34 C35 178.3(3) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C38 0.3(5) . . . . ?
C34 C33 C38 C37 0.1(4) . . . . ?
C15 C33 C38 C37 -177.3(2) . . . . ?
C36 C37 C38 C33 -0.6(4) . . . . ?
C1 C20 C39 C44 65.3(3) . . . . ?
C19 C20 C39 C44 -114.7(3) . . . . ?
C1 C20 C39 C40 -116.5(3) . . . . ?
C19 C20 C39 C40 63.5(3) . . . . ?
C44 C39 C40 C41 -0.4(4) . . . . ?
C20 C39 C40 C41 -178.6(3) . . . . ?
C39 C40 C41 C42 1.9(5) . . . . ?
C40 C41 C42 C43 -1.3(6) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C42 C43 C44 C39 2.3(5) . . . . ?
C40 C39 C44 C43 -1.7(4) . . . . ?
C20 C39 C44 C43 176.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S O2S 0.77(3) 1.95(3) 2.700(4) 167(2) .
O2S H2S Cl4 0.84 2.82 3.539(5) 144.1 3_766
O2S H2S O10 0.84 1.56 2.246(15) 136.7 3_766
C2S H2S1 O13 0.98 2.35 3.04(2) 126.1 3_766

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and Methanol'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1585106'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
2,3,7,8,12,13,17-octachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_name_common            
beta-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H28 Cl7.50 N4.50 O3 Zn'
_chemical_formula_sum            'C46 H28 Cl7.50 N4.50 O3 Zn'
_chemical_formula_weight         1022.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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                   10.4998(7)
_cell_length_b                   14.4853(9)
_cell_length_c                   15.9272(11)
_cell_angle_alpha                110.246(6)
_cell_angle_beta                 97.020(6)
_cell_angle_gamma                103.619(5)
_cell_volume                     2153.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14489
_cell_measurement_theta_min      2.1310
_cell_measurement_theta_max      33.5350

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple-black'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1034
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported S'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10605
_diffrn_reflns_av_unetI/netI     0.1239
_diffrn_reflns_av_R_equivalents  0.2361
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10605
_reflns_number_gt                6461
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10605
_refine_ls_number_parameters     585
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1121
_refine_ls_wR_factor_ref         0.3503
_refine_ls_wR_factor_gt          0.2957
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.151
_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
Zn Zn 0.58473(6) 0.50170(5) 0.31602(4) 0.0411(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5338(2) 0.07266(16) 0.12727(14) 0.0837(7) Uani 1 1 d D . . . .
Cl2 Cl 0.7346(2) 0.14652(16) 0.32258(14) 0.0894(8) Uani 1 1 d D . . . .
Cl3 Cl 0.80222(18) 0.50514(14) 0.67450(10) 0.0623(5) Uani 1 1 d D . . . .
Cl4 Cl 0.8307(2) 0.73853(14) 0.70953(10) 0.0687(5) Uani 1 1 d D . . . .
Cl5 Cl 0.7657(3) 0.95117(15) 0.45148(14) 0.0915(8) Uani 1 1 d D . . . .
Cl6 Cl 0.5866(3) 0.87173(15) 0.25000(15) 0.0882(7) Uani 1 1 d D . . . .
Cl7 Cl 0.1210(5) 0.4878(4) 0.0649(3) 0.0509(11) Uani 0.5 1 d D . P A 1
N6 N 0.1384(14) 0.4790(14) 0.0811(9) 0.051(3) Uani 0.5 1 d D U P A 2
O1 O 0.0908(16) 0.5372(14) 0.1372(8) 0.129(6) Uani 0.5 1 d D U P A 2
O2 O 0.1085(15) 0.4607(11) -0.0019(8) 0.102(4) Uani 0.5 1 d D U P A 2
Cl8 Cl 0.08847(19) 0.25428(16) 0.04808(16) 0.0832(6) Uani 1 1 d D . . . .
N1 N 0.5520(4) 0.3482(3) 0.3012(3) 0.0406(9) Uani 1 1 d . . . . .
N2 N 0.6822(4) 0.5483(4) 0.4496(3) 0.0447(10) Uani 1 1 d . . . . .
N3 N 0.5792(5) 0.6519(3) 0.3421(3) 0.0441(10) Uani 1 1 d . . . . .
N4 N 0.4345(4) 0.4498(3) 0.1989(3) 0.0400(9) Uani 1 1 d . . . . .
O3 O 0.7478(5) 0.5082(5) 0.2522(4) 0.0666(13) Uani 1 1 d D . . . .
H3A H 0.757(8) 0.541(6) 0.219(5) 0.08(3) Uiso 1 1 d D . . . .
C1 C 0.4946(5) 0.2666(4) 0.2192(4) 0.0429(11) Uani 1 1 d . . . . .
C2 C 0.5529(6) 0.1864(4) 0.2175(3) 0.0453(12) Uani 1 1 d D . . . .
C3 C 0.6364(6) 0.2173(4) 0.2982(4) 0.0520(14) Uani 1 1 d D . . . .
C4 C 0.6358(5) 0.3194(4) 0.3537(4) 0.0440(11) Uani 1 1 d . . . . .
C5 C 0.7004(6) 0.3798(5) 0.4443(4) 0.0469(12) Uani 1 1 d . . . . .
C6 C 0.7103(5) 0.4827(5) 0.4902(4) 0.0453(12) Uani 1 1 d . . . . .
C7 C 0.7651(6) 0.5455(5) 0.5873(3) 0.0489(13) Uani 1 1 d D . . . .
C8 C 0.7720(5) 0.6428(4) 0.6020(3) 0.0486(13) Uani 1 1 d D . . . .
C9 C 0.7212(5) 0.6477(4) 0.5150(4) 0.0436(11) Uani 1 1 d . . . . .
C10 C 0.7180(5) 0.7357(4) 0.4985(4) 0.0450(11) Uani 1 1 d . . . . .
C11 C 0.6616(5) 0.7362(4) 0.4163(4) 0.0423(11) Uani 1 1 d . . . . .
C12 C 0.6697(6) 0.8254(4) 0.3923(4) 0.0556(14) Uani 1 1 d D . . . .
C13 C 0.5923(7) 0.7923(4) 0.3084(4) 0.0548(14) Uani 1 1 d D . . . .
C14 C 0.5310(5) 0.6835(4) 0.2770(4) 0.0416(11) Uani 1 1 d . . . . .
C15 C 0.4312(5) 0.6207(4) 0.1988(4) 0.0427(11) Uani 1 1 d . . . . .
C16 C 0.3752(5) 0.5127(4) 0.1715(4) 0.0416(11) Uani 1 1 d . . . . .
C17 C 0.2482(5) 0.4498(5) 0.1110(4) 0.0494(13) Uani 1 1 d D . . . .
C18 C 0.2369(4) 0.3529(4) 0.0973(4) 0.0486(13) Uani 1 1 d D . . . .
C19 C 0.3571(5) 0.3509(4) 0.1518(4) 0.0440(11) Uani 1 1 d . . . . .
C20 C 0.3912(5) 0.2629(4) 0.1519(4) 0.0420(11) Uani 1 1 d . . . . .
C21 C 0.7611(6) 0.3259(5) 0.4982(4) 0.0472(12) Uani 1 1 d . . . . .
C22 C 0.6807(7) 0.2596(6) 0.5273(5) 0.0612(16) Uani 1 1 d . . . . .
H22A H 0.586375 0.248581 0.514215 0.073 Uiso 1 1 calc R U . . .
C23 C 0.7326(9) 0.2080(6) 0.5755(5) 0.0738(19) Uani 1 1 d . . . . .
H23A H 0.675464 0.161927 0.594988 0.089 Uiso 1 1 calc R U . . .
C24 C 0.8712(10) 0.2263(7) 0.5941(5) 0.077(2) Uani 1 1 d . . . . .
H24A H 0.909910 0.190736 0.625217 0.092 Uiso 1 1 calc R U . . .
C25 C 0.9520(8) 0.2953(6) 0.5678(5) 0.0665(17) Uani 1 1 d . . . . .
H25A H 1.046763 0.309364 0.582977 0.080 Uiso 1 1 calc R U . . .
C26 C 0.8970(6) 0.3450(5) 0.5191(4) 0.0531(14) Uani 1 1 d . . . . .
H26A H 0.953755 0.392125 0.500352 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7809(6) 0.8385(4) 0.5786(4) 0.0466(12) Uani 1 1 d . . . . .
C28 C 0.9170(6) 0.8846(6) 0.6050(5) 0.0628(18) Uani 1 1 d . . . . .
H28A H 0.974918 0.850943 0.573608 0.075 Uiso 1 1 calc R U . . .
C29 C 0.9709(7) 0.9797(6) 0.6769(5) 0.0689(19) Uani 1 1 d . . . . .
H29A H 1.065472 1.010843 0.695286 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8873(8) 1.0289(6) 0.7217(5) 0.075(2) Uani 1 1 d . . . . .
H30A H 0.924083 1.095323 0.769736 0.090 Uiso 1 1 calc R U . . .
C31 C 0.7530(8) 0.9835(5) 0.6979(5) 0.0653(17) Uani 1 1 d . . . . .
H31A H 0.696044 1.016270 0.731317 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6986(7) 0.8894(5) 0.6250(4) 0.0556(15) Uani 1 1 d . . . . .
H32A H 0.603751 0.859424 0.606543 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3765(6) 0.6642(5) 0.1354(4) 0.0496(13) Uani 1 1 d . . . . .
C34 C 0.2936(8) 0.7270(6) 0.1597(5) 0.0652(18) Uani 1 1 d . . . . .
H34A H 0.270789 0.743809 0.217971 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2452(9) 0.7645(6) 0.0974(6) 0.074(2) Uani 1 1 d . . . . .
H35A H 0.188807 0.807335 0.113790 0.089 Uiso 1 1 calc R U . . .
C36 C 0.2763(9) 0.7416(7) 0.0126(6) 0.078(2) Uani 1 1 d . . . . .
H36A H 0.244032 0.769481 -0.028679 0.093 Uiso 1 1 calc R U . . .
C37 C 0.3572(8) 0.6759(6) -0.0117(5) 0.0713(19) Uani 1 1 d . . . . .
H37A H 0.377573 0.656950 -0.070725 0.086 Uiso 1 1 calc R U . . .
C38 C 0.4066(6) 0.6393(5) 0.0500(4) 0.0543(14) Uani 1 1 d . . . . .
H38A H 0.462447 0.596091 0.033553 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3132(5) 0.1618(4) 0.0783(4) 0.0472(12) Uani 1 1 d . . . . .
C40 C 0.3098(6) 0.1449(5) -0.0143(4) 0.0557(15) Uani 1 1 d . . . . .
H40A H 0.361169 0.197411 -0.030010 0.067 Uiso 1 1 calc R U . . .
C41 C 0.2331(7) 0.0536(5) -0.0817(4) 0.0581(15) Uani 1 1 d . . . . .
H41A H 0.231206 0.043161 -0.144143 0.070 Uiso 1 1 calc R U . . .
C42 C 0.1574(7) -0.0246(5) -0.0603(5) 0.0633(16) Uani 1 1 d . . . . .
H42A H 0.104959 -0.088732 -0.107232 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1611(7) -0.0061(5) 0.0311(5) 0.0574(14) Uani 1 1 d . . . . .
H43A H 0.107808 -0.057811 0.046859 0.069 Uiso 1 1 calc R U . . .
C44 C 0.2390(6) 0.0842(5) 0.0996(4) 0.0508(13) Uani 1 1 d . . . . .
H44A H 0.242083 0.093710 0.161939 0.061 Uiso 1 1 calc R U . . .
C45 C 0.8463(8) 0.4547(9) 0.2535(7) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.913868 0.491255 0.311414 0.141 Uiso 1 1 calc R U . . .
H45B H 0.890019 0.451856 0.202039 0.141 Uiso 1 1 calc R U . . .
H45C H 0.802409 0.384511 0.247765 0.141 Uiso 1 1 calc R U . . .
O1S O 0.7702(13) 0.6033(9) 0.1399(6) 0.160(4) Uani 1 1 d . . . . .
H1S H 0.718236 0.590089 0.089970 0.239 Uiso 1 1 calc R U . . .
C1S C 0.838(2) 0.7062(13) 0.1788(14) 0.192(8) Uani 1 1 d . . . . .
H1S1 H 0.934532 0.715574 0.196681 0.287 Uiso 1 1 calc R U . . .
H1S2 H 0.805629 0.739125 0.233301 0.287 Uiso 1 1 calc R U . . .
H1S3 H 0.823198 0.737583 0.134466 0.287 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
Zn N2 2.045(4) . ?
Zn N4 2.070(4) . ?
Zn N3 2.086(5) . ?
Zn N1 2.092(4) . ?
Zn O3 2.095(5) . ?
Cl1 C2 1.719(4) . ?
Cl2 C3 1.715(4) . ?
Cl3 C7 1.721(4) . ?
Cl4 C8 1.712(4) . ?
Cl5 C12 1.714(4) . ?
Cl6 C13 1.718(4) . ?
Cl7 C17 1.735(4) . ?
N6 O2 1.238(5) . ?
N6 O1 1.243(5) . ?
N6 C17 1.403(5) . ?
Cl8 C18 1.721(4) . ?
N1 C1 1.367(7) . ?
N1 C4 1.372(7) . ?
N2 C9 1.380(7) . ?
N2 C6 1.384(7) . ?
N3 C14 1.359(7) . ?
N3 C11 1.374(7) . ?
N4 C19 1.355(7) . ?
N4 C16 1.372(7) . ?
O3 C45 1.432(9) . ?
O3 H3A 0.84(2) . ?
C1 C20 1.407(7) . ?
C1 C2 1.430(7) . ?
C2 C3 1.328(8) . ?
C3 C4 1.438(8) . ?
C4 C5 1.384(7) . ?
C5 C6 1.387(8) . ?
C5 C21 1.522(8) . ?
C6 C7 1.453(7) . ?
C7 C8 1.329(8) . ?
C8 C9 1.454(8) . ?
C9 C10 1.395(9) . ?
C10 C11 1.373(8) . ?
C10 C27 1.515(7) . ?
C11 C12 1.456(8) . ?
C12 C13 1.336(8) . ?
C13 C14 1.431(8) . ?
C14 C15 1.387(7) . ?
C15 C16 1.419(8) . ?
C15 C33 1.488(8) . ?
C16 C17 1.430(7) . ?
C17 C18 1.318(8) . ?
C18 C19 1.454(7) . ?
C19 C20 1.404(8) . ?
C20 C39 1.484(7) . ?
C21 C26 1.362(8) . ?
C21 C22 1.368(10) . ?
C22 C23 1.389(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(12) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(13) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.368(8) . ?
C27 C32 1.385(8) . ?
C28 C29 1.383(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.372(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.351(11) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.378(9) . ?
C33 C34 1.396(9) . ?
C34 C35 1.384(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.376(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.408(12) . ?
C36 H36A 0.9500 . ?
C37 C38 1.371(9) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.379(9) . ?
C39 C40 1.403(9) . ?
C40 C41 1.362(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.393(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.364(9) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O1S C1S 1.366(16) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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 Zn N4 162.06(19) . . ?
N2 Zn N3 89.45(19) . . ?
N4 Zn N3 89.21(17) . . ?
N2 Zn N1 89.37(18) . . ?
N4 Zn N1 88.06(18) . . ?
N3 Zn N1 167.40(19) . . ?
N2 Zn O3 100.6(2) . . ?
N4 Zn O3 97.28(19) . . ?
N3 Zn O3 97.1(2) . . ?
N1 Zn O3 95.5(2) . . ?
O2 N6 O1 121.1(6) . . ?
O2 N6 C17 116.8(9) . . ?
O1 N6 C17 120.7(10) . . ?
C1 N1 C4 108.3(4) . . ?
C1 N1 Zn 123.0(4) . . ?
C4 N1 Zn 122.1(4) . . ?
C9 N2 C6 109.3(5) . . ?
C9 N2 Zn 125.9(4) . . ?
C6 N2 Zn 124.6(4) . . ?
C14 N3 C11 109.4(5) . . ?
C14 N3 Zn 124.2(3) . . ?
C11 N3 Zn 123.1(4) . . ?
C19 N4 C16 108.5(4) . . ?
C19 N4 Zn 125.6(4) . . ?
C16 N4 Zn 124.0(3) . . ?
C45 O3 Zn 127.3(6) . . ?
C45 O3 H3A 113(6) . . ?
Zn O3 H3A 120(6) . . ?
N1 C1 C20 124.7(5) . . ?
N1 C1 C2 108.0(4) . . ?
C20 C1 C2 127.2(5) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Cl1 123.5(4) . . ?
C1 C2 Cl1 128.4(4) . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 Cl2 123.0(4) . . ?
C4 C3 Cl2 128.5(4) . . ?
N1 C4 C5 123.7(5) . . ?
N1 C4 C3 107.3(4) . . ?
C5 C4 C3 129.0(5) . . ?
C4 C5 C6 125.9(5) . . ?
C4 C5 C21 116.1(5) . . ?
C6 C5 C21 118.0(5) . . ?
N2 C6 C5 125.8(5) . . ?
N2 C6 C7 106.6(5) . . ?
C5 C6 C7 127.3(5) . . ?
C8 C7 C6 108.8(4) . . ?
C8 C7 Cl3 123.0(4) . . ?
C6 C7 Cl3 128.0(5) . . ?
C7 C8 C9 108.4(4) . . ?
C7 C8 Cl4 121.6(4) . . ?
C9 C8 Cl4 130.1(5) . . ?
N2 C9 C10 125.8(5) . . ?
N2 C9 C8 106.9(5) . . ?
C10 C9 C8 127.2(5) . . ?
C11 C10 C9 125.2(5) . . ?
C11 C10 C27 117.9(5) . . ?
C9 C10 C27 116.8(5) . . ?
C10 C11 N3 126.0(5) . . ?
C10 C11 C12 127.3(5) . . ?
N3 C11 C12 106.6(5) . . ?
C13 C12 C11 107.6(4) . . ?
C13 C12 Cl5 122.5(5) . . ?
C11 C12 Cl5 129.7(5) . . ?
C12 C13 C14 108.5(4) . . ?
C12 C13 Cl6 122.4(4) . . ?
C14 C13 Cl6 128.8(4) . . ?
N3 C14 C15 124.6(5) . . ?
N3 C14 C13 107.8(5) . . ?
C15 C14 C13 127.4(5) . . ?
C14 C15 C16 124.4(5) . . ?
C14 C15 C33 120.7(5) . . ?
C16 C15 C33 114.9(5) . . ?
N4 C16 C15 125.7(5) . . ?
N4 C16 C17 107.7(5) . . ?
C15 C16 C17 126.6(5) . . ?
C18 C17 N6 121.3(9) . . ?
C18 C17 C16 108.4(4) . . ?
N6 C17 C16 129.4(9) . . ?
C18 C17 Cl7 122.9(5) . . ?
C16 C17 Cl7 128.7(5) . . ?
C17 C18 C19 107.7(4) . . ?
C17 C18 Cl8 123.9(4) . . ?
C19 C18 Cl8 126.4(4) . . ?
N4 C19 C20 125.9(5) . . ?
N4 C19 C18 107.5(5) . . ?
C20 C19 C18 126.5(5) . . ?
C19 C20 C1 122.7(5) . . ?
C19 C20 C39 118.3(5) . . ?
C1 C20 C39 119.0(5) . . ?
C26 C21 C22 119.6(6) . . ?
C26 C21 C5 119.8(6) . . ?
C22 C21 C5 120.6(5) . . ?
C21 C22 C23 122.1(7) . . ?
C21 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C22 C23 C24 117.6(8) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.8(7) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 119.7(7) . . ?
C21 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C28 C27 C32 118.6(5) . . ?
C28 C27 C10 122.1(5) . . ?
C32 C27 C10 119.3(5) . . ?
C27 C28 C29 120.6(7) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C27 120.6(6) . . ?
C31 C32 H32A 119.7 . . ?
C27 C32 H32A 119.7 . . ?
C38 C33 C34 119.7(6) . . ?
C38 C33 C15 118.7(5) . . ?
C34 C33 C15 121.6(6) . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?
C36 C35 C34 122.0(7) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C37 118.4(6) . . ?
C35 C36 H36A 120.8 . . ?
C37 C36 H36A 120.8 . . ?
C38 C37 C36 119.9(7) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C33 121.2(6) . . ?
C37 C38 H38A 119.4 . . ?
C33 C38 H38A 119.4 . . ?
C44 C39 C40 119.0(5) . . ?
C44 C39 C20 120.5(5) . . ?
C40 C39 C20 120.5(6) . . ?
C41 C40 C39 120.2(7) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 121.0(6) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C43 C42 C41 117.9(6) . . ?
C43 C42 H42A 121.0 . . ?
C41 C42 H42A 121.0 . . ?
C44 C43 C42 121.9(7) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C39 120.1(6) . . ?
C43 C44 H44A 120.0 . . ?
C39 C44 H44A 120.0 . . ?
O3 C45 H45A 109.5 . . ?
O3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
C4 N1 C1 C20 172.1(5) . . . . ?
Zn N1 C1 C20 -35.9(8) . . . . ?
C4 N1 C1 C2 -4.7(6) . . . . ?
Zn N1 C1 C2 147.2(4) . . . . ?
N1 C1 C2 C3 3.5(7) . . . . ?
C20 C1 C2 C3 -173.3(6) . . . . ?
N1 C1 C2 Cl1 -171.7(5) . . . . ?
C20 C1 C2 Cl1 11.5(10) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
Cl1 C2 C3 C4 174.6(5) . . . . ?
C1 C2 C3 Cl2 -176.2(5) . . . . ?
Cl1 C2 C3 Cl2 -0.6(9) . . . . ?
C1 N1 C4 C5 -173.6(6) . . . . ?
Zn N1 C4 C5 34.2(8) . . . . ?
C1 N1 C4 C3 4.2(7) . . . . ?
Zn N1 C4 C3 -148.1(4) . . . . ?
C2 C3 C4 N1 -2.0(7) . . . . ?
Cl2 C3 C4 N1 172.9(5) . . . . ?
C2 C3 C4 C5 175.6(6) . . . . ?
Cl2 C3 C4 C5 -9.5(11) . . . . ?
N1 C4 C5 C6 -12.0(10) . . . . ?
C3 C4 C5 C6 170.8(6) . . . . ?
N1 C4 C5 C21 165.7(5) . . . . ?
C3 C4 C5 C21 -11.5(9) . . . . ?
C9 N2 C6 C5 -171.6(5) . . . . ?
Zn N2 C6 C5 12.7(8) . . . . ?
C9 N2 C6 C7 2.3(6) . . . . ?
Zn N2 C6 C7 -173.3(4) . . . . ?
C4 C5 C6 N2 -14.1(10) . . . . ?
C21 C5 C6 N2 168.3(5) . . . . ?
C4 C5 C6 C7 173.2(6) . . . . ?
C21 C5 C6 C7 -4.4(9) . . . . ?
N2 C6 C7 C8 -1.6(7) . . . . ?
C5 C6 C7 C8 172.2(6) . . . . ?
N2 C6 C7 Cl3 172.5(4) . . . . ?
C5 C6 C7 Cl3 -13.6(9) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
Cl3 C7 C8 C9 -174.2(4) . . . . ?
C6 C7 C8 Cl4 179.3(4) . . . . ?
Cl3 C7 C8 Cl4 4.8(8) . . . . ?
C6 N2 C9 C10 174.9(5) . . . . ?
Zn N2 C9 C10 -9.5(8) . . . . ?
C6 N2 C9 C8 -2.2(6) . . . . ?
Zn N2 C9 C8 173.4(4) . . . . ?
C7 C8 C9 N2 1.1(6) . . . . ?
Cl4 C8 C9 N2 -177.8(4) . . . . ?
C7 C8 C9 C10 -175.9(6) . . . . ?
Cl4 C8 C9 C10 5.2(9) . . . . ?
N2 C9 C10 C11 7.7(9) . . . . ?
C8 C9 C10 C11 -175.8(5) . . . . ?
N2 C9 C10 C27 -173.0(5) . . . . ?
C8 C9 C10 C27 3.5(8) . . . . ?
C9 C10 C11 N3 12.3(9) . . . . ?
C27 C10 C11 N3 -167.1(5) . . . . ?
C9 C10 C11 C12 -171.9(6) . . . . ?
C27 C10 C11 C12 8.7(9) . . . . ?
C14 N3 C11 C10 173.3(5) . . . . ?
Zn N3 C11 C10 -26.6(8) . . . . ?
C14 N3 C11 C12 -3.2(6) . . . . ?
Zn N3 C11 C12 157.0(4) . . . . ?
C10 C11 C12 C13 -175.2(6) . . . . ?
N3 C11 C12 C13 1.2(7) . . . . ?
C10 C11 C12 Cl5 8.9(10) . . . . ?
N3 C11 C12 Cl5 -174.6(5) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
Cl5 C12 C13 C14 177.3(5) . . . . ?
C11 C12 C13 Cl6 -173.6(5) . . . . ?
Cl5 C12 C13 Cl6 2.6(9) . . . . ?
C11 N3 C14 C15 -170.9(5) . . . . ?
Zn N3 C14 C15 29.2(8) . . . . ?
C11 N3 C14 C13 3.9(7) . . . . ?
Zn N3 C14 C13 -156.0(4) . . . . ?
C12 C13 C14 N3 -3.1(7) . . . . ?
Cl6 C13 C14 N3 171.1(5) . . . . ?
C12 C13 C14 C15 171.5(6) . . . . ?
Cl6 C13 C14 C15 -14.3(10) . . . . ?
N3 C14 C15 C16 -6.5(9) . . . . ?
C13 C14 C15 C16 179.7(6) . . . . ?
N3 C14 C15 C33 174.7(5) . . . . ?
C13 C14 C15 C33 1.0(9) . . . . ?
C19 N4 C16 C15 -174.1(5) . . . . ?
Zn N4 C16 C15 21.1(8) . . . . ?
C19 N4 C16 C17 5.8(6) . . . . ?
Zn N4 C16 C17 -159.0(4) . . . . ?
C14 C15 C16 N4 -21.2(9) . . . . ?
C33 C15 C16 N4 157.6(5) . . . . ?
C14 C15 C16 C17 159.0(6) . . . . ?
C33 C15 C16 C17 -22.2(8) . . . . ?
O2 N6 C17 C18 -77(2) . . . . ?
O1 N6 C17 C18 116.1(18) . . . . ?
O2 N6 C17 C16 115.2(16) . . . . ?
O1 N6 C17 C16 -52(2) . . . . ?
N4 C16 C17 C18 -4.6(6) . . . . ?
C15 C16 C17 C18 175.3(6) . . . . ?
N4 C16 C17 N6 164.3(9) . . . . ?
C15 C16 C17 N6 -15.8(11) . . . . ?
N4 C16 C17 Cl7 172.2(5) . . . . ?
C15 C16 C17 Cl7 -7.9(9) . . . . ?
N6 C17 C18 C19 -168.4(7) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
Cl7 C17 C18 C19 -175.4(5) . . . . ?
N6 C17 C18 Cl8 -3.5(10) . . . . ?
C16 C17 C18 Cl8 166.5(5) . . . . ?
Cl7 C17 C18 Cl8 -10.5(8) . . . . ?
C16 N4 C19 C20 171.7(6) . . . . ?
Zn N4 C19 C20 -23.8(8) . . . . ?
C16 N4 C19 C18 -4.8(6) . . . . ?
Zn N4 C19 C18 159.7(4) . . . . ?
C17 C18 C19 N4 1.9(7) . . . . ?
Cl8 C18 C19 N4 -162.5(5) . . . . ?
C17 C18 C19 C20 -174.6(6) . . . . ?
Cl8 C18 C19 C20 21.1(9) . . . . ?
N4 C19 C20 C1 17.2(9) . . . . ?
C18 C19 C20 C1 -166.9(6) . . . . ?
N4 C19 C20 C39 -163.6(5) . . . . ?
C18 C19 C20 C39 12.3(9) . . . . ?
N1 C1 C20 C19 15.3(9) . . . . ?
C2 C1 C20 C19 -168.4(6) . . . . ?
N1 C1 C20 C39 -163.8(6) . . . . ?
C2 C1 C20 C39 12.5(9) . . . . ?
C4 C5 C21 C26 106.6(7) . . . . ?
C6 C5 C21 C26 -75.5(7) . . . . ?
C4 C5 C21 C22 -74.5(8) . . . . ?
C6 C5 C21 C22 103.4(7) . . . . ?
C26 C21 C22 C23 -2.1(10) . . . . ?
C5 C21 C22 C23 179.0(6) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C22 C23 C24 C25 1.9(12) . . . . ?
C23 C24 C25 C26 -2.6(12) . . . . ?
C22 C21 C26 C25 1.5(9) . . . . ?
C5 C21 C26 C25 -179.6(6) . . . . ?
C24 C25 C26 C21 0.8(10) . . . . ?
C11 C10 C27 C28 -101.2(7) . . . . ?
C9 C10 C27 C28 79.4(8) . . . . ?
C11 C10 C27 C32 76.7(8) . . . . ?
C9 C10 C27 C32 -102.7(7) . . . . ?
C32 C27 C28 C29 0.4(11) . . . . ?
C10 C27 C28 C29 178.4(7) . . . . ?
C27 C28 C29 C30 -0.7(13) . . . . ?
C28 C29 C30 C31 2.2(14) . . . . ?
C29 C30 C31 C32 -3.4(13) . . . . ?
C30 C31 C32 C27 3.2(12) . . . . ?
C28 C27 C32 C31 -1.7(10) . . . . ?
C10 C27 C32 C31 -179.6(6) . . . . ?
C14 C15 C33 C38 109.9(7) . . . . ?
C16 C15 C33 C38 -69.0(8) . . . . ?
C14 C15 C33 C34 -71.6(8) . . . . ?
C16 C15 C33 C34 109.5(7) . . . . ?
C38 C33 C34 C35 -1.1(11) . . . . ?
C15 C33 C34 C35 -179.6(7) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C34 C35 C36 C37 1.6(13) . . . . ?
C35 C36 C37 C38 -2.2(12) . . . . ?
C36 C37 C38 C33 1.2(11) . . . . ?
C34 C33 C38 C37 0.5(10) . . . . ?
C15 C33 C38 C37 179.0(6) . . . . ?
C19 C20 C39 C44 -117.8(6) . . . . ?
C1 C20 C39 C44 61.5(8) . . . . ?
C19 C20 C39 C40 59.8(8) . . . . ?
C1 C20 C39 C40 -121.0(6) . . . . ?
C44 C39 C40 C41 0.6(9) . . . . ?
C20 C39 C40 C41 -177.0(6) . . . . ?
C39 C40 C41 C42 -0.3(10) . . . . ?
C40 C41 C42 C43 1.0(11) . . . . ?
C41 C42 C43 C44 -2.0(11) . . . . ?
C42 C43 C44 C39 2.4(10) . . . . ?
C40 C39 C44 C43 -1.7(9) . . . . ?
C20 C39 C44 C43 175.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O1S 0.84(2) 1.78(2) 2.610(11) 176(9) .
C45 H45B O1 0.98 2.69 3.56(2) 148.8 1_655

_refine_diff_density_max         2.068
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.182


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and Methanol'
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1585104'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
2,3,7,8,12,13,17,18-octachloro-5,10,15,20-tetraphenylporphyrinatonickel(II)
_chemical_name_common            
beta-octachloro-meso-tetraphenylporphyrinatonickel(II)
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H20 Cl8 N4 Ni'
_chemical_formula_sum            'C44 H20 Cl8 N4 Ni'
_chemical_formula_weight         946.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.4657(7)
_cell_length_b                   27.0627(14)
_cell_length_c                   10.7356(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.244(3)
_cell_angle_gamma                90
_cell_volume                     3917.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2859
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      23.20

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown-purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27312
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         24.950
_diffrn_reflns_theta_full        24.950
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6843
_reflns_number_gt                4236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6843
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Ni Ni 0.74648(4) 0.61634(2) 0.75107(5) 0.03179(17) Uani 1 1 d . . . . .
Cl1 Cl 1.11412(9) 0.68255(5) 1.11273(12) 0.0609(4) Uani 1 1 d . . . . .
Cl2 Cl 1.16301(9) 0.57816(5) 1.00085(14) 0.0674(4) Uani 1 1 d . . . . .
Cl3 Cl 0.88042(10) 0.43183(5) 0.62498(14) 0.0637(4) Uani 1 1 d . . . . .
Cl4 Cl 0.66316(10) 0.41142(5) 0.63065(13) 0.0611(4) Uani 1 1 d . . . . .
Cl5 Cl 0.38635(9) 0.54601(5) 0.78415(14) 0.0656(4) Uani 1 1 d . . . . .
Cl6 Cl 0.34472(9) 0.65876(5) 0.67965(14) 0.0620(4) Uani 1 1 d . . . . .
Cl7 Cl 0.60260(9) 0.79641(5) 0.48802(12) 0.0566(4) Uani 1 1 d . . . . .
Cl8 Cl 0.83023(10) 0.81847(5) 0.68930(15) 0.0640(4) Uani 1 1 d . . . . .
N1 N 0.8875(2) 0.62453(13) 0.8229(3) 0.0336(8) Uani 1 1 d . . . . .
N2 N 0.7635(2) 0.54669(13) 0.7442(3) 0.0345(8) Uani 1 1 d . . . . .
N3 N 0.6075(2) 0.60835(13) 0.7061(3) 0.0334(8) Uani 1 1 d . . . . .
N4 N 0.7294(2) 0.68594(13) 0.7317(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.9340(3) 0.66605(17) 0.8967(4) 0.0357(10) Uani 1 1 d . . . . .
C2 C 1.0335(3) 0.65180(17) 0.9779(4) 0.0403(11) Uani 1 1 d . . . . .
C3 C 1.0508(3) 0.60700(18) 0.9367(4) 0.0397(11) Uani 1 1 d . . . . .
C4 C 0.9587(3) 0.58893(16) 0.8406(4) 0.0334(10) Uani 1 1 d . . . . .
C5 C 0.9409(3) 0.54308(16) 0.7787(4) 0.0349(10) Uani 1 1 d . . . . .
C6 C 0.8441(3) 0.52358(17) 0.7274(4) 0.0388(11) Uani 1 1 d . . . . .
C7 C 0.8154(3) 0.47412(17) 0.6785(4) 0.0416(11) Uani 1 1 d . . . . .
C8 C 0.7245(3) 0.46620(16) 0.6799(4) 0.0398(11) Uani 1 1 d . . . . .
C9 C 0.6910(3) 0.51088(16) 0.7216(4) 0.0346(10) Uani 1 1 d . . . . .
C10 C 0.6001(3) 0.51891(17) 0.7374(4) 0.0370(11) Uani 1 1 d . . . . .
C11 C 0.5645(3) 0.56611(17) 0.7358(4) 0.0357(10) Uani 1 1 d . . . . .
C12 C 0.4680(3) 0.58003(17) 0.7374(4) 0.0400(11) Uani 1 1 d . . . . .
C13 C 0.4501(3) 0.62714(19) 0.6950(4) 0.0424(12) Uani 1 1 d . . . . .
C14 C 0.5371(3) 0.64549(16) 0.6725(4) 0.0339(10) Uani 1 1 d . . . . .
C15 C 0.5499(3) 0.69156(16) 0.6229(4) 0.0350(10) Uani 1 1 d . . . . .
C16 C 0.6444(3) 0.70856(16) 0.6446(4) 0.0338(10) Uani 1 1 d . . . . .
C17 C 0.6718(3) 0.75745(17) 0.6125(4) 0.0400(11) Uani 1 1 d . . . . .
C18 C 0.7659(3) 0.76595(17) 0.6943(5) 0.0425(11) Uani 1 1 d . . . . .
C19 C 0.8027(3) 0.72142(17) 0.7700(4) 0.0382(11) Uani 1 1 d . . . . .
C20 C 0.8968(3) 0.71394(16) 0.8683(4) 0.0348(10) Uani 1 1 d . . . . .
C21 C 1.0258(3) 0.51191(17) 0.7789(4) 0.0421(11) Uani 1 1 d . . . . .
C22 C 1.0700(3) 0.52027(19) 0.6856(5) 0.0518(13) Uani 1 1 d . . . . .
H22A H 1.045123 0.545428 0.620235 0.062 Uiso 1 1 calc R U . . .
C23 C 1.1502(4) 0.4921(2) 0.6875(6) 0.0715(17) Uani 1 1 d . . . . .
H23A H 1.180311 0.497963 0.623537 0.086 Uiso 1 1 calc R U . . .
C24 C 1.1867(4) 0.4554(2) 0.7821(7) 0.0762(18) Uani 1 1 d . . . . .
H24A H 1.241690 0.436130 0.782599 0.091 Uiso 1 1 calc R U . . .
C25 C 1.1442(4) 0.4467(2) 0.8754(6) 0.0690(16) Uani 1 1 d . . . . .
H25A H 1.170003 0.421868 0.941511 0.083 Uiso 1 1 calc R U . . .
C26 C 1.0632(4) 0.47453(19) 0.8716(5) 0.0542(13) Uani 1 1 d . . . . .
H26A H 1.032415 0.467853 0.934305 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5375(3) 0.47511(17) 0.7419(4) 0.0421(11) Uani 1 1 d . . . . .
C28 C 0.5611(4) 0.44793(19) 0.8572(5) 0.0536(13) Uani 1 1 d . . . . .
H28A H 0.616249 0.457070 0.934204 0.064 Uiso 1 1 calc R U . . .
C29 C 0.5036(4) 0.4066(2) 0.8610(6) 0.0701(17) Uani 1 1 d . . . . .
H29A H 0.519702 0.387809 0.940943 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4250(5) 0.3932(2) 0.7509(7) 0.0772(18) Uani 1 1 d . . . . .
H30A H 0.387115 0.364905 0.754115 0.093 Uiso 1 1 calc R U . . .
C31 C 0.3999(4) 0.4200(2) 0.6361(6) 0.0751(18) Uani 1 1 d . . . . .
H31A H 0.344732 0.410476 0.559648 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4561(3) 0.4620(2) 0.6309(5) 0.0567(14) Uani 1 1 d . . . . .
H32A H 0.438231 0.481235 0.551620 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4627(3) 0.72382(16) 0.5593(4) 0.0369(10) Uani 1 1 d . . . . .
C34 C 0.3968(3) 0.71414(18) 0.4311(4) 0.0463(12) Uani 1 1 d . . . . .
H34A H 0.407966 0.686703 0.383158 0.056 Uiso 1 1 calc R U . . .
C35 C 0.3143(3) 0.7442(2) 0.3718(5) 0.0548(14) Uani 1 1 d . . . . .
H35A H 0.269855 0.737500 0.283627 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2975(3) 0.7837(2) 0.4414(5) 0.0579(14) Uani 1 1 d . . . . .
H36A H 0.241319 0.804284 0.400999 0.069 Uiso 1 1 calc R U . . .
C37 C 0.3613(4) 0.79356(19) 0.5688(5) 0.0552(14) Uani 1 1 d . . . . .
H37A H 0.348950 0.820488 0.617387 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4442(3) 0.76382(18) 0.6263(5) 0.0484(12) Uani 1 1 d . . . . .
H38A H 0.489141 0.771213 0.713842 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9592(3) 0.75726(16) 0.9343(4) 0.0376(11) Uani 1 1 d . . . . .
C40 C 0.9332(4) 0.78596(19) 1.0216(5) 0.0550(14) Uani 1 1 d . . . . .
H40A H 0.874789 0.778518 1.038967 0.066 Uiso 1 1 calc R U . . .
C41 C 0.9913(4) 0.8256(2) 1.0845(5) 0.0633(15) Uani 1 1 d . . . . .
H41A H 0.973646 0.844848 1.146341 0.076 Uiso 1 1 calc R U . . .
C42 C 1.0746(4) 0.8373(2) 1.0580(5) 0.0587(14) Uani 1 1 d . . . . .
H42A H 1.114731 0.864487 1.101727 0.070 Uiso 1 1 calc R U . . .
C43 C 1.0999(3) 0.80952(18) 0.9684(5) 0.0517(13) Uani 1 1 d . . . . .
H43A H 1.157149 0.817753 0.949158 0.062 Uiso 1 1 calc R U . . .
C44 C 1.0423(3) 0.76971(17) 0.9060(5) 0.0444(12) Uani 1 1 d . . . . .
H44A H 1.059726 0.750736 0.843319 0.053 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
Ni N4 1.901(3) . ?
Ni N3 1.902(3) . ?
Ni N2 1.906(4) . ?
Ni N1 1.915(3) . ?
Cl1 C2 1.710(4) . ?
Cl2 C3 1.706(4) . ?
Cl3 C7 1.708(5) . ?
Cl4 C8 1.710(4) . ?
Cl5 C12 1.711(4) . ?
Cl6 C13 1.703(4) . ?
Cl7 C17 1.712(4) . ?
Cl8 C18 1.710(5) . ?
N1 C4 1.372(5) . ?
N1 C1 1.399(5) . ?
N2 C9 1.384(5) . ?
N2 C6 1.391(5) . ?
N3 C14 1.382(5) . ?
N3 C11 1.392(5) . ?
N4 C19 1.378(5) . ?
N4 C16 1.388(5) . ?
C1 C20 1.394(6) . ?
C1 C2 1.439(6) . ?
C2 C3 1.345(6) . ?
C3 C4 1.443(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.408(6) . ?
C5 C21 1.489(6) . ?
C6 C7 1.443(6) . ?
C7 C8 1.337(6) . ?
C8 C9 1.434(6) . ?
C9 C10 1.402(6) . ?
C10 C11 1.375(6) . ?
C10 C27 1.503(6) . ?
C11 C12 1.452(6) . ?
C12 C13 1.347(6) . ?
C13 C14 1.452(6) . ?
C14 C15 1.394(6) . ?
C15 C16 1.381(6) . ?
C15 C33 1.481(6) . ?
C16 C17 1.458(6) . ?
C17 C18 1.346(6) . ?
C18 C19 1.443(6) . ?
C19 C20 1.402(6) . ?
C20 C39 1.492(6) . ?
C21 C26 1.384(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.382(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.372(6) . ?
C27 C32 1.384(6) . ?
C28 C29 1.405(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.359(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.362(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.410(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.379(6) . ?
C33 C34 1.386(6) . ?
C34 C35 1.393(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.371(6) . ?
C39 C44 1.385(6) . ?
C40 C41 1.379(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.371(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.370(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.378(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni N3 90.09(14) . . ?
N4 Ni N2 171.52(14) . . ?
N3 Ni N2 91.00(14) . . ?
N4 Ni N1 90.37(14) . . ?
N3 Ni N1 171.63(13) . . ?
N2 Ni N1 89.78(14) . . ?
C4 N1 C1 107.6(3) . . ?
C4 N1 Ni 127.7(3) . . ?
C1 N1 Ni 123.0(3) . . ?
C9 N2 C6 106.3(4) . . ?
C9 N2 Ni 126.8(3) . . ?
C6 N2 Ni 125.2(3) . . ?
C14 N3 C11 108.0(3) . . ?
C14 N3 Ni 126.5(3) . . ?
C11 N3 Ni 123.6(3) . . ?
C19 N4 C16 107.0(4) . . ?
C19 N4 Ni 127.0(3) . . ?
C16 N4 Ni 124.0(3) . . ?
C20 C1 N1 123.7(4) . . ?
C20 C1 C2 127.2(4) . . ?
N1 C1 C2 107.3(4) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 Cl1 124.5(3) . . ?
C1 C2 Cl1 127.5(4) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 Cl2 122.9(3) . . ?
C4 C3 Cl2 129.1(4) . . ?
N1 C4 C5 124.2(4) . . ?
N1 C4 C3 108.2(4) . . ?
C5 C4 C3 127.5(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 C21 119.7(4) . . ?
C6 C5 C21 119.4(4) . . ?
N2 C6 C5 122.8(4) . . ?
N2 C6 C7 108.6(4) . . ?
C5 C6 C7 127.2(4) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 Cl3 124.1(4) . . ?
C6 C7 Cl3 128.5(4) . . ?
C7 C8 C9 108.3(4) . . ?
C7 C8 Cl4 122.5(4) . . ?
C9 C8 Cl4 129.2(3) . . ?
N2 C9 C10 123.7(4) . . ?
N2 C9 C8 108.9(4) . . ?
C10 C9 C8 127.3(4) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 C27 120.4(4) . . ?
C9 C10 C27 118.9(4) . . ?
C10 C11 N3 124.7(4) . . ?
C10 C11 C12 126.7(4) . . ?
N3 C11 C12 107.5(4) . . ?
C13 C12 C11 108.1(4) . . ?
C13 C12 Cl5 122.7(4) . . ?
C11 C12 Cl5 129.3(4) . . ?
C12 C13 C14 107.9(4) . . ?
C12 C13 Cl6 124.3(4) . . ?
C14 C13 Cl6 127.7(4) . . ?
N3 C14 C15 124.3(4) . . ?
N3 C14 C13 108.0(4) . . ?
C15 C14 C13 127.7(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 C33 120.5(4) . . ?
C14 C15 C33 119.7(4) . . ?
C15 C16 N4 123.2(4) . . ?
C15 C16 C17 126.9(4) . . ?
N4 C16 C17 108.0(3) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 Cl7 124.8(4) . . ?
C16 C17 Cl7 127.7(3) . . ?
C17 C18 C19 107.7(4) . . ?
C17 C18 Cl8 123.7(4) . . ?
C19 C18 Cl8 128.2(4) . . ?
N4 C19 C20 123.8(4) . . ?
N4 C19 C18 109.1(4) . . ?
C20 C19 C18 127.1(4) . . ?
C1 C20 C19 119.4(4) . . ?
C1 C20 C39 120.5(4) . . ?
C19 C20 C39 119.9(4) . . ?
C26 C21 C22 118.3(4) . . ?
C26 C21 C5 121.6(4) . . ?
C22 C21 C5 120.1(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 118.9(5) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C25 C26 C21 121.8(5) . . ?
C25 C26 H26A 119.1 . . ?
C21 C26 H26A 119.1 . . ?
C28 C27 C32 119.7(5) . . ?
C28 C27 C10 119.7(4) . . ?
C32 C27 C10 120.6(4) . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.7(5) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 119.7(5) . . ?
C27 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 C15 121.1(4) . . ?
C34 C33 C15 120.7(4) . . ?
C33 C34 C35 120.7(5) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 120.3(5) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C33 C38 C37 121.5(4) . . ?
C33 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C40 C39 C44 119.2(4) . . ?
C40 C39 C20 120.1(4) . . ?
C44 C39 C20 120.7(4) . . ?
C39 C40 C41 120.3(5) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C39 120.2(4) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?

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
C4 N1 C1 C20 156.3(4) . . . . ?
Ni N1 C1 C20 -37.5(5) . . . . ?
C4 N1 C1 C2 -9.3(4) . . . . ?
Ni N1 C1 C2 156.9(3) . . . . ?
C20 C1 C2 C3 -154.4(4) . . . . ?
N1 C1 C2 C3 10.5(5) . . . . ?
C20 C1 C2 Cl1 30.7(7) . . . . ?
N1 C1 C2 Cl1 -164.3(3) . . . . ?
C1 C2 C3 C4 -7.5(5) . . . . ?
Cl1 C2 C3 C4 167.6(3) . . . . ?
C1 C2 C3 Cl2 176.1(3) . . . . ?
Cl1 C2 C3 Cl2 -8.8(6) . . . . ?
C1 N1 C4 C5 -177.6(4) . . . . ?
Ni N1 C4 C5 17.1(6) . . . . ?
C1 N1 C4 C3 4.8(4) . . . . ?
Ni N1 C4 C3 -160.5(3) . . . . ?
C2 C3 C4 N1 1.8(5) . . . . ?
Cl2 C3 C4 N1 177.9(3) . . . . ?
C2 C3 C4 C5 -175.7(4) . . . . ?
Cl2 C3 C4 C5 0.4(7) . . . . ?
N1 C4 C5 C6 -20.6(6) . . . . ?
C3 C4 C5 C6 156.5(4) . . . . ?
N1 C4 C5 C21 165.8(4) . . . . ?
C3 C4 C5 C21 -17.1(6) . . . . ?
C9 N2 C6 C5 -160.9(4) . . . . ?
Ni N2 C6 C5 33.4(5) . . . . ?
C9 N2 C6 C7 6.7(4) . . . . ?
Ni N2 C6 C7 -159.0(3) . . . . ?
C4 C5 C6 N2 -5.0(6) . . . . ?
C21 C5 C6 N2 168.6(4) . . . . ?
C4 C5 C6 C7 -170.2(4) . . . . ?
C21 C5 C6 C7 3.4(6) . . . . ?
N2 C6 C7 C8 -6.4(5) . . . . ?
C5 C6 C7 C8 160.6(4) . . . . ?
N2 C6 C7 Cl3 172.8(3) . . . . ?
C5 C6 C7 Cl3 -20.2(7) . . . . ?
C6 C7 C8 C9 3.4(5) . . . . ?
Cl3 C7 C8 C9 -175.9(3) . . . . ?
C6 C7 C8 Cl4 -179.3(3) . . . . ?
Cl3 C7 C8 Cl4 1.4(6) . . . . ?
C6 N2 C9 C10 175.8(4) . . . . ?
Ni N2 C9 C10 -18.8(6) . . . . ?
C6 N2 C9 C8 -4.7(4) . . . . ?
Ni N2 C9 C8 160.7(3) . . . . ?
C7 C8 C9 N2 0.7(5) . . . . ?
Cl4 C8 C9 N2 -176.3(3) . . . . ?
C7 C8 C9 C10 -179.7(4) . . . . ?
Cl4 C8 C9 C10 3.2(7) . . . . ?
N2 C9 C10 C11 20.4(6) . . . . ?
C8 C9 C10 C11 -159.0(4) . . . . ?
N2 C9 C10 C27 -165.8(4) . . . . ?
C8 C9 C10 C27 14.8(6) . . . . ?
C9 C10 C11 N3 6.7(6) . . . . ?
C27 C10 C11 N3 -167.0(4) . . . . ?
C9 C10 C11 C12 173.4(4) . . . . ?
C27 C10 C11 C12 -0.3(7) . . . . ?
C14 N3 C11 C10 161.1(4) . . . . ?
Ni N3 C11 C10 -33.7(6) . . . . ?
C14 N3 C11 C12 -7.7(4) . . . . ?
Ni N3 C11 C12 157.4(3) . . . . ?
C10 C11 C12 C13 -161.7(4) . . . . ?
N3 C11 C12 C13 6.8(5) . . . . ?
C10 C11 C12 Cl5 18.8(7) . . . . ?
N3 C11 C12 Cl5 -172.6(3) . . . . ?
C11 C12 C13 C14 -3.2(5) . . . . ?
Cl5 C12 C13 C14 176.2(3) . . . . ?
C11 C12 C13 Cl6 179.5(3) . . . . ?
Cl5 C12 C13 Cl6 -1.0(6) . . . . ?
C11 N3 C14 C15 -172.8(4) . . . . ?
Ni N3 C14 C15 22.6(6) . . . . ?
C11 N3 C14 C13 5.8(4) . . . . ?
Ni N3 C14 C13 -158.8(3) . . . . ?
C12 C13 C14 N3 -1.5(5) . . . . ?
Cl6 C13 C14 N3 175.6(3) . . . . ?
C12 C13 C14 C15 177.0(4) . . . . ?
Cl6 C13 C14 C15 -5.9(7) . . . . ?
N3 C14 C15 C16 -21.0(6) . . . . ?
C13 C14 C15 C16 160.7(4) . . . . ?
N3 C14 C15 C33 165.0(4) . . . . ?
C13 C14 C15 C33 -13.3(6) . . . . ?
C14 C15 C16 N4 -10.7(6) . . . . ?
C33 C15 C16 N4 163.3(4) . . . . ?
C14 C15 C16 C17 -173.1(4) . . . . ?
C33 C15 C16 C17 0.8(6) . . . . ?
C19 N4 C16 C15 -155.9(4) . . . . ?
Ni N4 C16 C15 39.4(5) . . . . ?
C19 N4 C16 C17 9.4(4) . . . . ?
Ni N4 C16 C17 -155.3(3) . . . . ?
C15 C16 C17 C18 155.4(4) . . . . ?
N4 C16 C17 C18 -9.2(5) . . . . ?
C15 C16 C17 Cl7 -28.5(6) . . . . ?
N4 C16 C17 Cl7 166.9(3) . . . . ?
C16 C17 C18 C19 5.2(5) . . . . ?
Cl7 C17 C18 C19 -171.0(3) . . . . ?
C16 C17 C18 Cl8 178.3(3) . . . . ?
Cl7 C17 C18 Cl8 2.0(6) . . . . ?
C16 N4 C19 C20 173.3(4) . . . . ?
Ni N4 C19 C20 -22.6(6) . . . . ?
C16 N4 C19 C18 -6.2(4) . . . . ?
Ni N4 C19 C18 157.8(3) . . . . ?
C17 C18 C19 N4 0.5(5) . . . . ?
Cl8 C18 C19 N4 -172.2(3) . . . . ?
C17 C18 C19 C20 -179.0(4) . . . . ?
Cl8 C18 C19 C20 8.3(7) . . . . ?
N1 C1 C20 C19 7.0(6) . . . . ?
C2 C1 C20 C19 169.6(4) . . . . ?
N1 C1 C20 C39 -168.4(4) . . . . ?
C2 C1 C20 C39 -5.8(7) . . . . ?
N4 C19 C20 C1 24.0(6) . . . . ?
C18 C19 C20 C1 -156.5(4) . . . . ?
N4 C19 C20 C39 -160.5(4) . . . . ?
C18 C19 C20 C39 18.9(6) . . . . ?
C4 C5 C21 C26 97.3(6) . . . . ?
C6 C5 C21 C26 -76.4(6) . . . . ?
C4 C5 C21 C22 -82.1(6) . . . . ?
C6 C5 C21 C22 104.3(5) . . . . ?
C26 C21 C22 C23 -0.8(8) . . . . ?
C5 C21 C22 C23 178.6(5) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C25 -0.2(10) . . . . ?
C23 C24 C25 C26 1.1(9) . . . . ?
C24 C25 C26 C21 -1.9(9) . . . . ?
C22 C21 C26 C25 1.8(8) . . . . ?
C5 C21 C26 C25 -177.6(5) . . . . ?
C11 C10 C27 C28 -107.7(5) . . . . ?
C9 C10 C27 C28 78.5(6) . . . . ?
C11 C10 C27 C32 72.1(6) . . . . ?
C9 C10 C27 C32 -101.7(5) . . . . ?
C32 C27 C28 C29 1.1(8) . . . . ?
C10 C27 C28 C29 -179.1(5) . . . . ?
C27 C28 C29 C30 0.3(9) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C29 C30 C31 C32 0.2(10) . . . . ?
C28 C27 C32 C31 -1.8(8) . . . . ?
C10 C27 C32 C31 178.3(5) . . . . ?
C30 C31 C32 C27 1.2(9) . . . . ?
C16 C15 C33 C38 -70.8(5) . . . . ?
C14 C15 C33 C38 103.2(5) . . . . ?
C16 C15 C33 C34 110.1(5) . . . . ?
C14 C15 C33 C34 -76.0(5) . . . . ?
C38 C33 C34 C35 0.2(7) . . . . ?
C15 C33 C34 C35 179.4(4) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C34 C35 C36 C37 -0.1(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C34 C33 C38 C37 0.8(7) . . . . ?
C15 C33 C38 C37 -178.3(4) . . . . ?
C36 C37 C38 C33 -1.5(8) . . . . ?
C1 C20 C39 C40 -114.0(5) . . . . ?
C19 C20 C39 C40 70.6(6) . . . . ?
C1 C20 C39 C44 67.6(6) . . . . ?
C19 C20 C39 C44 -107.8(5) . . . . ?
C44 C39 C40 C41 -2.5(8) . . . . ?
C20 C39 C40 C41 179.0(5) . . . . ?
C39 C40 C41 C42 1.4(9) . . . . ?
C40 C41 C42 C43 0.2(9) . . . . ?
C41 C42 C43 C44 -0.7(8) . . . . ?
C42 C43 C44 C39 -0.5(7) . . . . ?
C40 C39 C44 C43 2.1(7) . . . . ?
C20 C39 C44 C43 -179.4(4) . . . . ?

_refine_diff_density_max         1.394
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene and Methanol'
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1585107'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
2,3,7,8,12,13,17,18-octachloro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_name_common            
beta-octachloro-meso-tetraphenylporphyrinatozinc(II)
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H24 Cl8 N4 O Zn, C H4 O'
_chemical_formula_sum            'C46 H28 Cl8 N4 O2 Zn'
_chemical_formula_weight         1017.69

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

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

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

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

_cell_length_a                   15.706(3)
_cell_length_b                   14.352(3)
_cell_length_c                   19.961(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.639(11)
_cell_angle_gamma                90
_cell_volume                     4288.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.26

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green-purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6330
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61532
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         29.334
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11675
_reflns_number_gt                7708
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0480P)²+3.8503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11675
_refine_ls_number_parameters     558
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Zn Zn 0.62026(2) 0.37756(2) 0.61884(2) 0.03439(9) Uani 1 1 d . . . . .
Cl1 Cl 0.62657(5) 0.74004(5) 0.47854(4) 0.04898(19) Uani 1 1 d . . . . .
Cl2 Cl 0.49167(5) 0.76652(5) 0.56796(4) 0.05031(19) Uani 1 1 d . . . . .
Cl3 Cl 0.43116(6) 0.53997(6) 0.80210(5) 0.0595(2) Uani 1 1 d . . . . .
Cl4 Cl 0.43287(7) 0.32094(6) 0.82797(4) 0.0605(2) Uani 1 1 d . . . . .
Cl5 Cl 0.47678(6) 0.00416(5) 0.64288(4) 0.0537(2) Uani 1 1 d . . . . .
Cl6 Cl 0.61487(5) -0.02318(5) 0.55508(4) 0.05108(19) Uani 1 1 d . . . . .
Cl7 Cl 0.90506(6) 0.22747(6) 0.51987(7) 0.0815(3) Uani 1 1 d . . . . .
Cl8 Cl 0.90085(6) 0.44414(6) 0.48731(5) 0.0599(2) Uani 1 1 d . . . . .
O1M O 0.7334(10) 0.4023(8) 0.7036(7) 0.063(2) Uani 0.66(2) 1 d D U P A 1
H1M H 0.731(5) 0.372(3) 0.7377(13) 0.075 Uiso 0.66(2) 1 d D U P A 1
C1M C 0.8013(11) 0.4622(13) 0.7180(8) 0.151(6) Uani 0.66(2) 1 d D U P A 1
H1M1 H 0.792979 0.504974 0.679523 0.227 Uiso 0.66(2) 1 calc R U P A 1
H1M2 H 0.856220 0.428717 0.724812 0.227 Uiso 0.66(2) 1 calc R U P A 1
H1M3 H 0.803792 0.496166 0.759960 0.227 Uiso 0.66(2) 1 calc R U P A 1
O1MA O 0.725(2) 0.4134(17) 0.7180(13) 0.063(2) Uani 0.34(2) 1 d D . P A 2
H1MA H 0.764(6) 0.375(8) 0.720(9) 0.075 Uiso 0.34(2) 1 d D U P A 2
C1MA C 0.757(2) 0.500(2) 0.7308(16) 0.151(6) Uani 0.34(2) 1 d D . P A 2
H1M4 H 0.732497 0.537699 0.689694 0.227 Uiso 0.34(2) 1 calc R U P A 2
H1M5 H 0.820655 0.498817 0.742594 0.227 Uiso 0.34(2) 1 calc R U P A 2
H1M6 H 0.739757 0.525684 0.769294 0.227 Uiso 0.34(2) 1 calc R U P A 2
N1 N 0.59972(14) 0.51430(15) 0.58548(11) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.52423(15) 0.39407(15) 0.67041(12) 0.0351(5) Uani 1 1 d . . . . .
N3 N 0.60902(15) 0.23377(15) 0.62591(12) 0.0364(5) Uani 1 1 d . . . . .
N4 N 0.69898(15) 0.35837(15) 0.55320(12) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.63988(18) 0.55871(18) 0.54108(14) 0.0345(6) Uani 1 1 d . . . . .
C2 C 0.60495(18) 0.65284(19) 0.52966(14) 0.0362(6) Uani 1 1 d . . . . .
C3 C 0.54761(18) 0.66410(19) 0.56812(14) 0.0370(6) Uani 1 1 d . . . . .
C4 C 0.54616(17) 0.57800(18) 0.60563(14) 0.0345(6) Uani 1 1 d . . . . .
C5 C 0.50489(18) 0.56408(18) 0.65868(15) 0.0371(6) Uani 1 1 d . . . . .
C6 C 0.50027(17) 0.47852(19) 0.69125(14) 0.0350(6) Uani 1 1 d . . . . .
C7 C 0.46436(19) 0.4622(2) 0.74957(15) 0.0399(6) Uani 1 1 d . . . . .
C8 C 0.46408(19) 0.3693(2) 0.76018(14) 0.0400(6) Uani 1 1 d . . . . .
C9 C 0.49975(18) 0.32488(19) 0.70911(14) 0.0356(6) Uani 1 1 d . . . . .
C10 C 0.50485(18) 0.22899(19) 0.69692(14) 0.0356(6) Uani 1 1 d . . . . .
C11 C 0.54975(17) 0.18833(18) 0.65332(14) 0.0345(6) Uani 1 1 d . . . . .
C12 C 0.54533(18) 0.09190(19) 0.63167(14) 0.0369(6) Uani 1 1 d . . . . .
C13 C 0.60396(18) 0.08008(18) 0.59484(15) 0.0370(6) Uani 1 1 d . . . . .
C14 C 0.64580(18) 0.16941(18) 0.59204(14) 0.0357(6) Uani 1 1 d . . . . .
C15 C 0.71456(18) 0.18724(19) 0.56187(15) 0.0393(6) Uani 1 1 d . . . . .
C16 C 0.74339(18) 0.27652(19) 0.54984(16) 0.0392(6) Uani 1 1 d . . . . .
C17 C 0.81974(19) 0.2982(2) 0.52601(17) 0.0457(7) Uani 1 1 d . . . . .
C18 C 0.81868(19) 0.3906(2) 0.51349(16) 0.0416(6) Uani 1 1 d . . . . .
C19 C 0.74076(17) 0.42930(18) 0.52901(14) 0.0346(6) Uani 1 1 d . . . . .
C20 C 0.70970(17) 0.52124(18) 0.51853(14) 0.0343(6) Uani 1 1 d . . . . .
C21 C 0.4582(7) 0.6478(8) 0.6790(7) 0.0417(12) Uani 0.612(14) 1 d G U P B 1
C22 C 0.5075(5) 0.7123(7) 0.7273(6) 0.0537(14) Uani 0.612(14) 1 d G U P B 1
H22A H 0.568886 0.704972 0.746464 0.064 Uiso 0.612(14) 1 calc R U P B 1
C23 C 0.4649(6) 0.7879(5) 0.7468(5) 0.063(2) Uani 0.612(14) 1 d G U P B 1
H23A H 0.497858 0.831019 0.779103 0.076 Uiso 0.612(14) 1 calc R U P B 1
C24 C 0.3731(7) 0.7989(5) 0.7181(5) 0.064(2) Uani 0.612(14) 1 d G U P B 1
H24A H 0.344612 0.849390 0.731202 0.077 Uiso 0.612(14) 1 calc R U P B 1
C25 C 0.3238(5) 0.7343(6) 0.6699(5) 0.0571(18) Uani 0.612(14) 1 d G U P B 1
H25A H 0.262394 0.741714 0.650663 0.068 Uiso 0.612(14) 1 calc R U P B 1
C26 C 0.3664(6) 0.6588(7) 0.6503(6) 0.0479(13) Uani 0.612(14) 1 d G U P B 1
H26A H 0.333421 0.615666 0.618023 0.058 Uiso 0.612(14) 1 calc R U P B 1
C21A C 0.4712(11) 0.6459(12) 0.6877(12) 0.0417(12) Uani 0.388(14) 1 d G . P B 2
C22A C 0.5316(8) 0.7028(13) 0.7356(11) 0.0537(14) Uani 0.388(14) 1 d G . P B 2
H22B H 0.592163 0.688116 0.749935 0.064 Uiso 0.388(14) 1 calc R U P B 2
C23A C 0.5017(8) 0.7817(9) 0.7620(8) 0.063(2) Uani 0.388(14) 1 d G . P B 2
H23B H 0.542097 0.819743 0.794048 0.076 Uiso 0.388(14) 1 calc R U P B 2
C24A C 0.4112(9) 0.8036(8) 0.7406(7) 0.064(2) Uani 0.388(14) 1 d G . P B 2
H24B H 0.391132 0.856372 0.758264 0.077 Uiso 0.388(14) 1 calc R U P B 2
C25A C 0.3507(7) 0.7467(10) 0.6927(7) 0.0571(18) Uani 0.388(14) 1 d G . P B 2
H25B H 0.290232 0.761375 0.678367 0.068 Uiso 0.388(14) 1 calc R U P B 2
C26A C 0.3807(10) 0.6678(11) 0.6663(9) 0.0479(13) Uani 0.388(14) 1 d G . P B 2
H26B H 0.340295 0.629747 0.634252 0.058 Uiso 0.388(14) 1 calc R U P B 2
C27 C 0.4603(11) 0.1640(18) 0.7348(12) 0.0392(9) Uani 0.417(16) 1 d G U P C 1
C28 C 0.3680(11) 0.1551(15) 0.7170(10) 0.0491(12) Uani 0.417(16) 1 d G U P C 1
H28A H 0.331312 0.189920 0.680222 0.059 Uiso 0.417(16) 1 calc R U P C 1
C29 C 0.3304(8) 0.0941(11) 0.7543(8) 0.060(2) Uani 0.417(16) 1 d G U P C 1
H29A H 0.268671 0.088063 0.742346 0.072 Uiso 0.417(16) 1 calc R U P C 1
C30 C 0.3852(9) 0.0420(9) 0.8093(7) 0.062(2) Uani 0.417(16) 1 d G U P C 1
H30A H 0.360079 0.001152 0.834177 0.075 Uiso 0.417(16) 1 calc R U P C 1
C31 C 0.4775(9) 0.0509(12) 0.8271(7) 0.063(2) Uani 0.417(16) 1 d G U P C 1
H31A H 0.514128 0.016099 0.863884 0.075 Uiso 0.417(16) 1 calc R U P C 1
C32 C 0.5150(8) 0.1120(17) 0.7899(11) 0.0507(13) Uani 0.417(16) 1 d G U P C 1
H32A H 0.576770 0.117956 0.801760 0.061 Uiso 0.417(16) 1 calc R U P C 1
C27A C 0.4530(8) 0.1666(13) 0.7307(8) 0.0392(9) Uani 0.583(16) 1 d G . P C 2
C28A C 0.3603(8) 0.1679(10) 0.7038(7) 0.0491(12) Uani 0.583(16) 1 d G . P C 2
H28B H 0.332613 0.204537 0.664868 0.059 Uiso 0.583(16) 1 calc R U P C 2
C29A C 0.3091(6) 0.1144(8) 0.7351(6) 0.060(2) Uani 0.583(16) 1 d G . P C 2
H29B H 0.247117 0.115199 0.717092 0.072 Uiso 0.583(16) 1 calc R U P C 2
C30A C 0.3505(7) 0.0596(7) 0.7933(5) 0.062(2) Uani 0.583(16) 1 d G . P C 2
H30B H 0.316236 0.023757 0.814188 0.075 Uiso 0.583(16) 1 calc R U P C 2
C31A C 0.4431(7) 0.0583(8) 0.8201(5) 0.063(2) Uani 0.583(16) 1 d G . P C 2
H31B H 0.470851 0.021652 0.859062 0.075 Uiso 0.583(16) 1 calc R U P C 2
C32A C 0.4944(6) 0.1118(12) 0.7889(7) 0.0507(13) Uani 0.583(16) 1 d G . P C 2
H32B H 0.556349 0.110989 0.806839 0.061 Uiso 0.583(16) 1 calc R U P C 2
C33 C 0.75767(19) 0.1062(2) 0.53711(18) 0.0455(7) Uani 1 1 d . . . . .
C34 C 0.8190(2) 0.0498(3) 0.5832(2) 0.0665(10) Uani 1 1 d . . . . .
H34A H 0.833209 0.060089 0.631331 0.080 Uiso 1 1 calc R U . . .
C35 C 0.8599(3) -0.0227(3) 0.5581(3) 0.0946(16) Uani 1 1 d . . . . .
H35A H 0.901721 -0.060641 0.589096 0.113 Uiso 1 1 calc R U . . .
C36 C 0.8378(4) -0.0372(3) 0.4870(4) 0.1073(18) Uani 1 1 d . . . . .
H36A H 0.865353 -0.085088 0.470025 0.129 Uiso 1 1 calc R U . . .
C37 C 0.7765(3) 0.0168(3) 0.4410(3) 0.0894(14) Uani 1 1 d . . . . .
H37A H 0.761490 0.005054 0.392971 0.107 Uiso 1 1 calc R U . . .
C38 C 0.7365(2) 0.0895(2) 0.4656(2) 0.0578(8) Uani 1 1 d . . . . .
H38A H 0.695163 0.127286 0.434054 0.069 Uiso 1 1 calc R U . . .
C39 C 0.75695(18) 0.58567(19) 0.48225(15) 0.0373(6) Uani 1 1 d . . . . .
C40 C 0.7322(2) 0.5893(2) 0.40907(15) 0.0446(7) Uani 1 1 d . . . . .
H40A H 0.684693 0.553529 0.382270 0.054 Uiso 1 1 calc R U . . .
C41 C 0.7788(3) 0.6467(2) 0.37639(18) 0.0563(9) Uani 1 1 d . . . . .
H41A H 0.762312 0.649198 0.327576 0.068 Uiso 1 1 calc R U . . .
C42 C 0.8492(3) 0.6998(2) 0.4156(2) 0.0650(10) Uani 1 1 d . . . . .
H42A H 0.880412 0.737676 0.393319 0.078 Uiso 1 1 calc R U . . .
C43 C 0.8730(2) 0.6969(2) 0.4870(2) 0.0602(9) Uani 1 1 d . . . . .
H43A H 0.920325 0.733078 0.513545 0.072 Uiso 1 1 calc R U . . .
C44 C 0.8270(2) 0.6402(2) 0.52056(17) 0.0478(7) Uani 1 1 d . . . . .
H44A H 0.843648 0.639009 0.569409 0.057 Uiso 1 1 calc R U . . .
O2M O 0.7770(6) 0.2781(7) 0.8162(3) 0.268(4) Uani 1 1 d . U . . .
H2M H 0.824574 0.298943 0.841393 0.402 Uiso 1 1 calc R U . . .
C2M C 0.7152(5) 0.3043(8) 0.8388(5) 0.179(4) Uani 1 1 d . U . . .
H2M1 H 0.726553 0.283644 0.886468 0.268 Uiso 1 1 calc R U . . .
H2M2 H 0.659713 0.278429 0.810185 0.268 Uiso 1 1 calc R U . . .
H2M3 H 0.711575 0.371107 0.837215 0.268 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
Zn N1 2.066(2) . ?
Zn N4 2.074(2) . ?
Zn O1M 2.079(13) . ?
Zn N3 2.080(2) . ?
Zn N2 2.081(2) . ?
Zn O1MA 2.22(3) . ?
Cl1 C2 1.712(3) . ?
Cl2 C3 1.712(3) . ?
Cl3 C7 1.717(3) . ?
Cl4 C8 1.719(3) . ?
Cl5 C12 1.715(3) . ?
Cl6 C13 1.714(3) . ?
Cl7 C17 1.715(3) . ?
Cl8 C18 1.714(3) . ?
O1M C1M 1.333(9) . ?
O1M H1M 0.821(5) . ?
C1M H1M1 0.9600 . ?
C1M H1M2 0.9600 . ?
C1M H1M3 0.9600 . ?
O1MA C1MA 1.334(10) . ?
O1MA H1MA 0.821(5) . ?
C1MA H1M4 0.9600 . ?
C1MA H1M5 0.9600 . ?
C1MA H1M6 0.9600 . ?
N1 C4 1.382(3) . ?
N1 C1 1.389(3) . ?
N2 C6 1.371(3) . ?
N2 C9 1.382(3) . ?
N3 C14 1.371(3) . ?
N3 C11 1.378(3) . ?
N4 C19 1.375(3) . ?
N4 C16 1.378(3) . ?
C1 C20 1.412(4) . ?
C1 C2 1.450(4) . ?
C2 C3 1.359(4) . ?
C3 C4 1.449(4) . ?
C4 C5 1.413(4) . ?
C5 C6 1.402(4) . ?
C5 C21A 1.477(10) . ?
C5 C21 1.526(6) . ?
C6 C7 1.458(4) . ?
C7 C8 1.351(4) . ?
C8 C9 1.451(4) . ?
C9 C10 1.404(4) . ?
C10 C11 1.403(4) . ?
C10 C27A 1.501(7) . ?
C10 C27 1.501(10) . ?
C11 C12 1.445(4) . ?
C12 C13 1.352(4) . ?
C13 C14 1.449(4) . ?
C14 C15 1.410(4) . ?
C15 C16 1.404(4) . ?
C15 C33 1.503(4) . ?
C16 C17 1.452(4) . ?
C17 C18 1.349(4) . ?
C18 C19 1.460(4) . ?
C19 C20 1.400(4) . ?
C20 C39 1.502(3) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22B 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24B 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25B 0.9300 . ?
C26A H26B 0.9300 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C27A C28A 1.3900 . ?
C27A C32A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A H28B 0.9300 . ?
C29A C30A 1.3900 . ?
C29A H29B 0.9300 . ?
C30A C31A 1.3900 . ?
C30A H30B 0.9300 . ?
C31A C32A 1.3900 . ?
C31A H31B 0.9300 . ?
C32A H32B 0.9300 . ?
C33 C34 1.375(5) . ?
C33 C38 1.384(5) . ?
C34 C35 1.394(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.370(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.354(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(5) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C44 1.378(4) . ?
C39 C40 1.394(4) . ?
C40 C41 1.389(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.375(5) . ?
C41 H41A 0.9300 . ?
C42 C43 1.362(5) . ?
C42 H42A 0.9300 . ?
C43 C44 1.387(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
O2M C2M 1.247(8) . ?
O2M H2M 0.8200 . ?
C2M H2M1 0.9600 . ?
C2M H2M2 0.9600 . ?
C2M H2M3 0.9600 . ?

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 Zn N4 89.27(8) . . ?
N1 Zn O1M 96.4(3) . . ?
N4 Zn O1M 90.6(4) . . ?
N1 Zn N3 162.99(9) . . ?
N4 Zn N3 89.44(9) . . ?
O1M Zn N3 100.6(3) . . ?
N1 Zn N2 89.17(8) . . ?
N4 Zn N2 170.93(9) . . ?
O1M Zn N2 98.4(4) . . ?
N3 Zn N2 89.44(8) . . ?
N1 Zn O1MA 93.9(7) . . ?
N4 Zn O1MA 99.9(7) . . ?
N3 Zn O1MA 103.0(7) . . ?
N2 Zn O1MA 89.1(7) . . ?
C1M O1M Zn 135.8(11) . . ?
C1M O1M H1M 114(3) . . ?
Zn O1M H1M 110(4) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C1MA O1MA Zn 121(2) . . ?
C1MA O1MA H1MA 112(10) . . ?
Zn O1MA H1MA 103(10) . . ?
O1MA C1MA H1M4 109.5 . . ?
O1MA C1MA H1M5 109.5 . . ?
H1M4 C1MA H1M5 109.5 . . ?
O1MA C1MA H1M6 109.5 . . ?
H1M4 C1MA H1M6 109.5 . . ?
H1M5 C1MA H1M6 109.5 . . ?
C4 N1 C1 108.4(2) . . ?
C4 N1 Zn 125.73(17) . . ?
C1 N1 Zn 125.80(17) . . ?
C6 N2 C9 108.5(2) . . ?
C6 N2 Zn 123.89(16) . . ?
C9 N2 Zn 124.10(18) . . ?
C14 N3 C11 108.2(2) . . ?
C14 N3 Zn 125.30(17) . . ?
C11 N3 Zn 125.30(18) . . ?
C19 N4 C16 108.2(2) . . ?
C19 N4 Zn 124.22(18) . . ?
C16 N4 Zn 123.45(18) . . ?
N1 C1 C20 125.1(2) . . ?
N1 C1 C2 107.7(2) . . ?
C20 C1 C2 126.7(2) . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 Cl1 122.3(2) . . ?
C1 C2 Cl1 129.8(2) . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 Cl2 121.9(2) . . ?
C4 C3 Cl2 130.2(2) . . ?
N1 C4 C5 125.6(2) . . ?
N1 C4 C3 107.9(2) . . ?
C5 C4 C3 126.2(2) . . ?
C6 C5 C4 124.8(2) . . ?
C6 C5 C21A 116.1(11) . . ?
C4 C5 C21A 118.8(11) . . ?
C6 C5 C21 118.1(7) . . ?
C4 C5 C21 117.0(7) . . ?
N2 C6 C5 125.2(2) . . ?
N2 C6 C7 108.0(2) . . ?
C5 C6 C7 126.7(2) . . ?
C8 C7 C6 107.7(2) . . ?
C8 C7 Cl3 122.0(2) . . ?
C6 C7 Cl3 130.3(2) . . ?
C7 C8 C9 107.7(2) . . ?
C7 C8 Cl4 122.5(2) . . ?
C9 C8 Cl4 129.7(2) . . ?
N2 C9 C10 124.6(2) . . ?
N2 C9 C8 108.0(2) . . ?
C10 C9 C8 127.4(2) . . ?
C11 C10 C9 125.5(2) . . ?
C11 C10 C27A 118.3(9) . . ?
C9 C10 C27A 116.1(9) . . ?
C11 C10 C27 117.0(12) . . ?
C9 C10 C27 117.5(12) . . ?
N3 C11 C10 125.2(2) . . ?
N3 C11 C12 108.1(2) . . ?
C10 C11 C12 126.6(2) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 Cl5 122.5(2) . . ?
C11 C12 Cl5 129.7(2) . . ?
C12 C13 C14 107.5(2) . . ?
C12 C13 Cl6 122.7(2) . . ?
C14 C13 Cl6 129.6(2) . . ?
N3 C14 C15 125.4(2) . . ?
N3 C14 C13 108.3(2) . . ?
C15 C14 C13 126.3(2) . . ?
C16 C15 C14 124.6(2) . . ?
C16 C15 C33 116.7(2) . . ?
C14 C15 C33 118.7(2) . . ?
N4 C16 C15 125.1(2) . . ?
N4 C16 C17 108.3(2) . . ?
C15 C16 C17 126.4(3) . . ?
C18 C17 C16 107.9(2) . . ?
C18 C17 Cl7 122.3(2) . . ?
C16 C17 Cl7 129.6(2) . . ?
C17 C18 C19 107.4(2) . . ?
C17 C18 Cl8 121.9(2) . . ?
C19 C18 Cl8 130.6(2) . . ?
N4 C19 C20 124.6(2) . . ?
N4 C19 C18 108.2(2) . . ?
C20 C19 C18 127.1(2) . . ?
C19 C20 C1 125.5(2) . . ?
C19 C20 C39 116.8(2) . . ?
C1 C20 C39 117.7(2) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C5 119.8(6) . . ?
C26 C21 C5 120.1(6) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A C5 119.1(10) . . ?
C26A C21A C5 120.9(10) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C21A C22A H22B 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25B 120.0 . . ?
C26A C25A H25B 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C21A C26A H26B 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C10 122.6(11) . . ?
C32 C27 C10 117.4(11) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C28A C27A C32A 120.0 . . ?
C28A C27A C10 117.8(8) . . ?
C32A C27A C10 122.2(8) . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28B 120.0 . . ?
C27A C28A H28B 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29B 120.0 . . ?
C28A C29A H29B 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30B 120.0 . . ?
C31A C30A H30B 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31B 120.0 . . ?
C32A C31A H31B 120.0 . . ?
C31A C32A C27A 120.0 . . ?
C31A C32A H32B 120.0 . . ?
C27A C32A H32B 120.0 . . ?
C34 C33 C38 119.2(3) . . ?
C34 C33 C15 122.0(3) . . ?
C38 C33 C15 118.8(3) . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C38 119.7(5) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C37 C38 C33 120.3(4) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C44 C39 C40 118.9(3) . . ?
C44 C39 C20 120.7(3) . . ?
C40 C39 C20 120.4(3) . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40A 120.2 . . ?
C39 C40 H40A 120.2 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C39 C44 C43 120.7(3) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 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
C4 N1 C1 C20 169.4(3) . . . . ?
Zn N1 C1 C20 -8.4(4) . . . . ?
C4 N1 C1 C2 -3.8(3) . . . . ?
Zn N1 C1 C2 178.36(17) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
C20 C1 C2 C3 -171.4(3) . . . . ?
N1 C1 C2 Cl1 -178.3(2) . . . . ?
C20 C1 C2 Cl1 8.7(4) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
Cl1 C2 C3 C4 -179.1(2) . . . . ?
C1 C2 C3 Cl2 -179.5(2) . . . . ?
Cl1 C2 C3 Cl2 0.5(4) . . . . ?
C1 N1 C4 C5 -169.8(3) . . . . ?
Zn N1 C4 C5 8.1(4) . . . . ?
C1 N1 C4 C3 4.4(3) . . . . ?
Zn N1 C4 C3 -177.76(17) . . . . ?
C2 C3 C4 N1 -3.3(3) . . . . ?
Cl2 C3 C4 N1 177.2(2) . . . . ?
C2 C3 C4 C5 170.8(3) . . . . ?
Cl2 C3 C4 C5 -8.7(4) . . . . ?
N1 C4 C5 C6 -10.7(5) . . . . ?
C3 C4 C5 C6 176.2(3) . . . . ?
N1 C4 C5 C21A 163.1(8) . . . . ?
C3 C4 C5 C21A -10.0(8) . . . . ?
N1 C4 C5 C21 172.5(5) . . . . ?
C3 C4 C5 C21 -0.7(6) . . . . ?
C9 N2 C6 C5 -172.4(3) . . . . ?
Zn N2 C6 C5 28.1(4) . . . . ?
C9 N2 C6 C7 4.1(3) . . . . ?
Zn N2 C6 C7 -155.44(18) . . . . ?
C4 C5 C6 N2 -9.1(5) . . . . ?
C21A C5 C6 N2 176.9(7) . . . . ?
C21 C5 C6 N2 167.7(5) . . . . ?
C4 C5 C6 C7 175.1(3) . . . . ?
C21A C5 C6 C7 1.2(8) . . . . ?
C21 C5 C6 C7 -8.0(6) . . . . ?
N2 C6 C7 C8 -2.6(3) . . . . ?
C5 C6 C7 C8 173.8(3) . . . . ?
N2 C6 C7 Cl3 174.5(2) . . . . ?
C5 C6 C7 Cl3 -9.1(5) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
Cl3 C7 C8 C9 -177.3(2) . . . . ?
C6 C7 C8 Cl4 176.0(2) . . . . ?
Cl3 C7 C8 Cl4 -1.4(4) . . . . ?
C6 N2 C9 C10 172.7(3) . . . . ?
Zn N2 C9 C10 -27.8(4) . . . . ?
C6 N2 C9 C8 -4.0(3) . . . . ?
Zn N2 C9 C8 155.43(19) . . . . ?
C7 C8 C9 N2 2.4(3) . . . . ?
Cl4 C8 C9 N2 -173.1(2) . . . . ?
C7 C8 C9 C10 -174.2(3) . . . . ?
Cl4 C8 C9 C10 10.3(5) . . . . ?
N2 C9 C10 C11 12.3(4) . . . . ?
C8 C9 C10 C11 -171.5(3) . . . . ?
N2 C9 C10 C27A -163.9(6) . . . . ?
C8 C9 C10 C27A 12.2(7) . . . . ?
N2 C9 C10 C27 -169.1(9) . . . . ?
C8 C9 C10 C27 7.1(9) . . . . ?
C14 N3 C11 C10 174.0(3) . . . . ?
Zn N3 C11 C10 -17.8(4) . . . . ?
C14 N3 C11 C12 -3.7(3) . . . . ?
Zn N3 C11 C12 164.51(18) . . . . ?
C9 C10 C11 N3 12.5(4) . . . . ?
C27A C10 C11 N3 -171.3(6) . . . . ?
C27 C10 C11 N3 -166.1(9) . . . . ?
C9 C10 C11 C12 -170.2(3) . . . . ?
C27A C10 C11 C12 6.0(7) . . . . ?
C27 C10 C11 C12 11.2(9) . . . . ?
N3 C11 C12 C13 2.6(3) . . . . ?
C10 C11 C12 C13 -175.0(3) . . . . ?
N3 C11 C12 Cl5 -173.7(2) . . . . ?
C10 C11 C12 Cl5 8.6(4) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
Cl5 C12 C13 C14 176.1(2) . . . . ?
C11 C12 C13 Cl6 -176.1(2) . . . . ?
Cl5 C12 C13 Cl6 0.6(4) . . . . ?
C11 N3 C14 C15 -174.8(3) . . . . ?
Zn N3 C14 C15 17.0(4) . . . . ?
C11 N3 C14 C13 3.3(3) . . . . ?
Zn N3 C14 C13 -164.85(18) . . . . ?
C12 C13 C14 N3 -1.7(3) . . . . ?
Cl6 C13 C14 N3 173.4(2) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
Cl6 C13 C14 C15 -8.5(4) . . . . ?
N3 C14 C15 C16 -13.1(5) . . . . ?
C13 C14 C15 C16 169.1(3) . . . . ?
N3 C14 C15 C33 170.2(3) . . . . ?
C13 C14 C15 C33 -7.6(4) . . . . ?
C19 N4 C16 C15 -171.9(3) . . . . ?
Zn N4 C16 C15 30.3(4) . . . . ?
C19 N4 C16 C17 3.3(3) . . . . ?
Zn N4 C16 C17 -154.5(2) . . . . ?
C14 C15 C16 N4 -12.8(5) . . . . ?
C33 C15 C16 N4 164.0(3) . . . . ?
C14 C15 C16 C17 173.0(3) . . . . ?
C33 C15 C16 C17 -10.3(5) . . . . ?
N4 C16 C17 C18 -1.9(4) . . . . ?
C15 C16 C17 C18 173.2(3) . . . . ?
N4 C16 C17 Cl7 173.0(3) . . . . ?
C15 C16 C17 Cl7 -12.0(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
Cl7 C17 C18 C19 -175.5(2) . . . . ?
C16 C17 C18 Cl8 177.7(2) . . . . ?
Cl7 C17 C18 Cl8 2.4(4) . . . . ?
C16 N4 C19 C20 173.8(3) . . . . ?
Zn N4 C19 C20 -28.6(4) . . . . ?
C16 N4 C19 C18 -3.4(3) . . . . ?
Zn N4 C19 C18 154.18(19) . . . . ?
C17 C18 C19 N4 2.3(3) . . . . ?
Cl8 C18 C19 N4 -175.4(2) . . . . ?
C17 C18 C19 C20 -174.9(3) . . . . ?
Cl8 C18 C19 C20 7.4(5) . . . . ?
N4 C19 C20 C1 10.5(4) . . . . ?
C18 C19 C20 C1 -172.8(3) . . . . ?
N4 C19 C20 C39 -171.6(3) . . . . ?
C18 C19 C20 C39 5.2(4) . . . . ?
N1 C1 C20 C19 9.5(4) . . . . ?
C2 C1 C20 C19 -178.5(3) . . . . ?
N1 C1 C20 C39 -168.4(2) . . . . ?
C2 C1 C20 C39 3.6(4) . . . . ?
C6 C5 C21 C22 99.4(7) . . . . ?
C4 C5 C21 C22 -83.6(8) . . . . ?
C6 C5 C21 C26 -79.5(8) . . . . ?
C4 C5 C21 C26 97.5(7) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C5 C21 C22 C23 -178.9(12) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C5 C21 C26 C25 178.9(12) . . . . ?
C6 C5 C21A C22A 97.6(12) . . . . ?
C4 C5 C21A C22A -76.8(12) . . . . ?
C6 C5 C21A C26A -84.3(13) . . . . ?
C4 C5 C21A C26A 101.3(12) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C5 C21A C22A C23A 178(2) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C5 C21A C26A C25A -178(2) . . . . ?
C11 C10 C27 C28 -108.7(13) . . . . ?
C9 C10 C27 C28 72.6(17) . . . . ?
C11 C10 C27 C32 71.6(14) . . . . ?
C9 C10 C27 C32 -107.1(11) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C10 C27 C28 C29 -180(2) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C10 C27 C32 C31 180(2) . . . . ?
C11 C10 C27A C28A -105.6(9) . . . . ?
C9 C10 C27A C28A 71.0(11) . . . . ?
C11 C10 C27A C32A 77.2(11) . . . . ?
C9 C10 C27A C32A -106.2(9) . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C10 C27A C28A C29A -177.3(16) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C10 C27A C32A C31A 177.2(17) . . . . ?
C16 C15 C33 C34 106.6(4) . . . . ?
C14 C15 C33 C34 -76.5(4) . . . . ?
C16 C15 C33 C38 -71.7(4) . . . . ?
C14 C15 C33 C38 105.2(3) . . . . ?
C38 C33 C34 C35 0.6(6) . . . . ?
C15 C33 C34 C35 -177.7(4) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 C37 -0.6(9) . . . . ?
C35 C36 C37 C38 1.3(8) . . . . ?
C36 C37 C38 C33 -1.1(7) . . . . ?
C34 C33 C38 C37 0.1(5) . . . . ?
C15 C33 C38 C37 178.5(3) . . . . ?
C19 C20 C39 C44 -92.9(3) . . . . ?
C1 C20 C39 C44 85.2(3) . . . . ?
C19 C20 C39 C40 85.3(3) . . . . ?
C1 C20 C39 C40 -96.6(3) . . . . ?
C44 C39 C40 C41 0.7(4) . . . . ?
C20 C39 C40 C41 -177.6(3) . . . . ?
C39 C40 C41 C42 0.0(5) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C40 C39 C44 C43 -0.8(5) . . . . ?
C20 C39 C44 C43 177.4(3) . . . . ?
C42 C43 C44 C39 0.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1M H1M O2M 0.821(5) 2.03(4) 2.787(16) 154(7) .
O1MA H1MA O2M 0.821(5) 2.33(16) 2.70(3) 108(13) .
C1MA H1M4 N1 0.96 2.48 3.19(3) 130.9 .
O2M H2M Cl2 0.82 2.94 3.672(7) 149.4 2_646

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and Methanol'
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1585105'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
2,3,7,8,12,13,17-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_name_common            
beta-heptachloro-18-nitro-5,10,15,20-tetraphenylporphyrinatozinc(II)
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H25 Cl7 N6 O2 Zn'
_chemical_formula_sum            'C49 H25 Cl7 N6 O2 Zn'
_chemical_formula_weight         1043.27

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

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

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

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

_cell_length_a                   22.161(7)
_cell_length_b                   14.459(4)
_cell_length_c                   29.775(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.085(12)
_cell_angle_gamma                90
_cell_volume                     9212(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8068
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.49

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue-purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             4208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71991
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         26.184
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             16976
_reflns_number_gt                10845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_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)+(0.0492P)²+7.0157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16976
_refine_ls_number_parameters     1267
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.007
_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 0.67243(2) 0.89192(3) 0.63264(2) 0.03645(11) Uani 1 1 d . . . . .
Cl1A Cl 0.78424(6) 1.25168(9) 0.62704(6) 0.0850(5) Uani 0.9010(7) 1 d . . P A 1
Cl2A Cl 0.64091(8) 1.26373(11) 0.56111(6) 0.0755(5) Uani 0.7674(7) 1 d . U P B
1
Cl3A Cl 0.42018(5) 1.04690(7) 0.59911(4) 0.0659(3) Uani 0.9660(7) 1 d . . P . .
Cl4A Cl 0.40023(5) 0.82378(9) 0.59733(5) 0.0626(3) Uani 0.8828(7) 1 d . U P C 1
Cl5A Cl 0.58446(6) 0.51840(7) 0.58099(5) 0.0681(4) Uani 0.9158(7) 1 d . U P D 1
Cl6A Cl 0.73404(6) 0.50383(9) 0.62979(5) 0.0649(4) Uani 0.8529(7) 1 d . U P E 1
Cl7A Cl 0.88266(6) 0.75696(9) 0.78525(5) 0.0604(3) Uani 0.8384(7) 1 d . U P F 1
Cl8A Cl 0.90162(5) 0.97928(9) 0.78249(4) 0.0593(3) Uani 0.8757(7) 1 d . U P G 1
N6A N 0.6486(8) 1.2356(6) 0.5667(3) 0.0755(5) Uani 0.2326(7) 1 d D U P B 2
O1A O 0.6524(6) 1.3200(7) 0.5748(4) 0.0755(5) Uani 0.2326(7) 1 d D U P B 2
O2A O 0.6275(5) 1.2068(7) 0.5263(4) 0.0755(5) Uani 0.2326(7) 1 d D U P B 2
N7A N 0.8738(5) 0.7748(11) 0.7754(5) 0.0604(3) Uani 0.1616(7) 1 d D U P F 2
O3A O 0.9313(5) 0.7734(10) 0.7806(5) 0.0604(3) Uani 0.1616(7) 1 d D U P F 2
O4A O 0.8487(6) 0.7265(10) 0.8000(5) 0.0604(3) Uani 0.1616(7) 1 d D U P F 2
N8A N 0.8894(5) 0.9690(11) 0.7710(6) 0.0593(3) Uani 0.1243(7) 1 d D U P G 2
O5A O 0.9458(6) 0.9478(12) 0.7794(6) 0.0593(3) Uani 0.1243(7) 1 d D U P G 2
O6A O 0.8718(7) 1.0350(11) 0.7914(6) 0.0593(3) Uani 0.1243(7) 1 d D U P G 2
N9A N 0.4140(5) 0.8369(13) 0.5905(5) 0.0626(3) Uani 0.1172(7) 1 d D U P C 2
O7A O 0.3733(7) 0.8426(14) 0.5527(5) 0.0626(3) Uani 0.1172(7) 1 d D U P C 2
O8A O 0.4028(9) 0.7931(14) 0.6237(5) 0.0626(3) Uani 0.1172(7) 1 d D U P C 2
N10A N 0.5940(9) 0.5389(10) 0.5877(5) 0.0681(4) Uani 0.0842(7) 1 d D U P D 2
O9A O 0.5834(13) 0.5450(16) 0.5446(5) 0.0681(4) Uani 0.0842(7) 1 d D U P D 2
O10A O 0.5746(12) 0.4715(13) 0.6060(7) 0.0681(4) Uani 0.0842(7) 1 d D U P D 2
N11A N 0.7241(6) 0.5345(8) 0.6205(5) 0.0649(4) Uani 0.1471(7) 1 d D U P E 2
O11A O 0.7700(6) 0.5407(11) 0.6044(5) 0.0649(4) Uani 0.1471(7) 1 d D U P E 2
O12A O 0.7224(8) 0.4778(11) 0.6516(5) 0.0649(4) Uani 0.1471(7) 1 d D U P E 2
N12A N 0.7711(3) 1.2231(6) 0.6169(4) 0.0850(5) Uani 0.0990(7) 1 d D U P A 2
O13A O 0.7774(12) 1.3013(10) 0.6351(8) 0.0850(5) Uani 0.0990(7) 1 d D U P A 2
O14A O 0.8044(8) 1.1975(14) 0.5914(6) 0.0850(5) Uani 0.0990(7) 1 d D U P A 2
N1A N 0.67749(12) 1.03646(18) 0.63973(10) 0.0375(7) Uani 1 1 d . . . . .
N2A N 0.57502(12) 0.90376(18) 0.60598(9) 0.0356(7) Uani 1 1 d . . . . .
N3A N 0.66027(12) 0.75083(18) 0.64241(9) 0.0373(7) Uani 1 1 d . . . . .
N4A N 0.75900(12) 0.88222(17) 0.68179(9) 0.0355(7) Uani 1 1 d . . . . .
C1A C 0.73396(16) 1.0818(2) 0.65302(12) 0.0395(8) Uani 1 1 d . . . . .
C2A C 0.72721(15) 1.1701(2) 0.62827(14) 0.0507(10) Uani 1 1 d D . . . .
C3A C 0.66795(16) 1.1755(2) 0.60198(13) 0.0467(9) Uani 1 1 d D . . . .
C4A C 0.63486(15) 1.0928(2) 0.61008(12) 0.0382(8) Uani 1 1 d . . . . .
C5A C 0.57035(15) 1.0743(2) 0.59479(11) 0.0364(8) Uani 1 1 d . . . . .
C6A C 0.54332(15) 0.9873(2) 0.59937(11) 0.0352(8) Uani 1 1 d . . . . .
C7A C 0.47805(15) 0.9690(2) 0.59673(12) 0.0399(9) Uani 1 1 d . . . . .
C8A C 0.47119(14) 0.8759(2) 0.59861(12) 0.0404(9) Uani 1 1 d D . . . .
C9A C 0.53226(15) 0.8332(2) 0.60466(11) 0.0358(8) Uani 1 1 d . . . . .
C10A C 0.54675(15) 0.7376(2) 0.60688(11) 0.0377(8) Uani 1 1 d . . . . .
C11A C 0.60834(15) 0.7016(2) 0.61898(12) 0.0377(8) Uani 1 1 d . . . . .
C12A C 0.62737(16) 0.6073(2) 0.61326(12) 0.0442(9) Uani 1 1 d D . . . .
C13A C 0.68975(16) 0.6009(2) 0.63420(13) 0.0454(9) Uani 1 1 d D . . . .
C14A C 0.71019(15) 0.6903(2) 0.65498(12) 0.0375(8) Uani 1 1 d . . . . .
C15A C 0.76762(15) 0.7110(2) 0.68715(12) 0.0382(8) Uani 1 1 d . . . . .
C16A C 0.78593(14) 0.8019(2) 0.70297(11) 0.0351(8) Uani 1 1 d . . . . .
C17A C 0.83918(15) 0.8275(2) 0.74107(11) 0.0396(8) Uani 1 1 d D . . . .
C18A C 0.84533(15) 0.9206(2) 0.74032(12) 0.0411(9) Uani 1 1 d D . . . .
C19A C 0.79549(15) 0.9562(2) 0.70247(11) 0.0359(8) Uani 1 1 d . . . . .
C20A C 0.78755(15) 1.0484(2) 0.68582(12) 0.0382(8) Uani 1 1 d . . . . .
C21A C 0.52657(15) 1.1522(2) 0.57358(12) 0.0387(8) Uani 1 1 d . . . . .
C22A C 0.52394(17) 1.2334(2) 0.59823(13) 0.0462(9) Uani 1 1 d . . . . .
H22A H 0.550961 1.240914 0.628512 0.055 Uiso 1 1 calc R U . . .
C23A C 0.48240(19) 1.3033(3) 0.57912(16) 0.0603(11) Uani 1 1 d . . . . .
H23A H 0.481132 1.358354 0.596272 0.072 Uiso 1 1 calc R U . . .
C24A C 0.4427(2) 1.2930(3) 0.53495(16) 0.0670(12) Uani 1 1 d . . . . .
H24A H 0.413795 1.340520 0.522026 0.080 Uiso 1 1 calc R U . . .
C25A C 0.44512(19) 1.2136(3) 0.50983(14) 0.0619(12) Uani 1 1 d . . . . .
H25A H 0.417955 1.206764 0.479547 0.074 Uiso 1 1 calc R U . . .
C26A C 0.48709(17) 1.1436(3) 0.52854(13) 0.0510(10) Uani 1 1 d . . . . .
H26A H 0.489061 1.089605 0.510762 0.061 Uiso 1 1 calc R U . . .
C27A C 0.49423(15) 0.6681(2) 0.59944(13) 0.0429(9) Uani 1 1 d . . . . .
C28A C 0.45792(17) 0.6447(3) 0.55529(15) 0.0549(10) Uani 1 1 d . . . . .
H28A H 0.465670 0.673275 0.528616 0.066 Uiso 1 1 calc R U . . .
C29A C 0.41064(19) 0.5799(3) 0.55007(18) 0.0714(13) Uani 1 1 d . . . . .
H29A H 0.387014 0.562632 0.519818 0.086 Uiso 1 1 calc R U . . .
C30A C 0.3977(2) 0.5403(3) 0.5889(2) 0.0798(16) Uani 1 1 d . . . . .
H30A H 0.364644 0.496720 0.585214 0.096 Uiso 1 1 calc R U . . .
C31A C 0.4324(2) 0.5638(3) 0.63270(19) 0.0730(14) Uani 1 1 d . . . . .
H31A H 0.423017 0.537436 0.659308 0.088 Uiso 1 1 calc R U . . .
C32A C 0.48150(18) 0.6265(3) 0.63799(15) 0.0562(11) Uani 1 1 d . . . . .
H32A H 0.506508 0.640906 0.668248 0.067 Uiso 1 1 calc R U . . .
C33A C 0.81252(16) 0.6338(2) 0.70595(12) 0.0417(9) Uani 1 1 d . . . . .
C34A C 0.79820(19) 0.5668(3) 0.73552(15) 0.0615(12) Uani 1 1 d . . . . .
H34A H 0.759343 0.569286 0.743389 0.074 Uiso 1 1 calc R U . . .
C35A C 0.8403(2) 0.4968(3) 0.75339(19) 0.0886(16) Uani 1 1 d . . . . .
H35A H 0.830820 0.452515 0.774093 0.106 Uiso 1 1 calc R U . . .
C36A C 0.8959(2) 0.4915(3) 0.74119(19) 0.0836(15) Uani 1 1 d . . . . .
H36A H 0.924549 0.443176 0.753285 0.100 Uiso 1 1 calc R U . . .
C37A C 0.91018(19) 0.5561(3) 0.71142(16) 0.0687(13) Uani 1 1 d . . . . .
H37A H 0.948418 0.551935 0.702740 0.082 Uiso 1 1 calc R U . . .
C38A C 0.86838(17) 0.6272(3) 0.69418(13) 0.0524(10) Uani 1 1 d . . . . .
H38A H 0.878569 0.671932 0.673966 0.063 Uiso 1 1 calc R U . . .
C39A C 0.84102(15) 1.1142(2) 0.70490(12) 0.0402(9) Uani 1 1 d . . . . .
C40A C 0.89695(16) 1.1053(3) 0.69248(13) 0.0482(10) Uani 1 1 d . . . . .
H40A H 0.900802 1.059494 0.670501 0.058 Uiso 1 1 calc R U . . .
C41A C 0.94702(18) 1.1622(3) 0.71174(15) 0.0624(12) Uani 1 1 d . . . . .
H41A H 0.984694 1.156575 0.702373 0.075 Uiso 1 1 calc R U . . .
C42A C 0.9424(2) 1.2275(3) 0.74468(17) 0.0769(14) Uani 1 1 d . . . . .
H42A H 0.977058 1.265980 0.758276 0.092 Uiso 1 1 calc R U . . .
C43A C 0.8877(2) 1.2365(3) 0.75764(17) 0.0766(14) Uani 1 1 d . . . . .
H43A H 0.884824 1.281100 0.780397 0.092 Uiso 1 1 calc R U . . .
C44A C 0.83669(19) 1.1812(3) 0.73792(15) 0.0620(12) Uani 1 1 d . . . . .
H44A H 0.798775 1.188609 0.746779 0.074 Uiso 1 1 calc R U . . .
N5A N 0.7079(4) 0.8926(7) 0.5702(3) 0.0545(9) Uani 0.498(9) 1 d G U P H 1
C45A C 0.7499(5) 0.8239(7) 0.5659(3) 0.089(3) Uani 0.498(9) 1 d G U P H 1
H45A H 0.757969 0.773556 0.587103 0.107 Uiso 0.498(9) 1 calc R U P H 1
C46A C 0.7802(5) 0.8289(9) 0.5305(4) 0.114(4) Uani 0.498(9) 1 d G U P H 1
H46A H 0.808897 0.781966 0.527541 0.137 Uiso 0.498(9) 1 calc R U P H 1
C47A C 0.7684(5) 0.9026(9) 0.4994(3) 0.115(4) Uani 0.498(9) 1 d G U P H 1
H47A H 0.789088 0.905979 0.475262 0.138 Uiso 0.498(9) 1 calc R U P H 1
C48A C 0.7264(6) 0.9712(7) 0.5038(4) 0.094(2) Uani 0.498(9) 1 d G U P H 1
H48A H 0.718350 1.021584 0.482544 0.113 Uiso 0.498(9) 1 calc R U P H 1
C49A C 0.6961(5) 0.9662(6) 0.5391(4) 0.061(2) Uani 0.498(9) 1 d G U P H 1
H49A H 0.667421 1.013175 0.542106 0.074 Uiso 0.498(9) 1 calc R U P H 1
N5C N 0.7088(4) 0.8958(7) 0.5722(3) 0.0545(9) Uani 0.502(9) 1 d G . P H 2
C45C C 0.7698(4) 0.8671(7) 0.5759(3) 0.089(3) Uani 0.502(9) 1 d G . P H 2
H45B H 0.790997 0.830279 0.601635 0.107 Uiso 0.502(9) 1 calc R U P H 2
C46C C 0.7997(4) 0.8922(9) 0.5421(4) 0.114(4) Uani 0.502(9) 1 d G . P H 2
H46B H 0.841372 0.872591 0.544733 0.137 Uiso 0.502(9) 1 calc R U P H 2
C47C C 0.7686(5) 0.9461(8) 0.5046(3) 0.115(4) Uani 0.502(9) 1 d G . P H 2
H47B H 0.789093 0.963274 0.481452 0.138 Uiso 0.502(9) 1 calc R U P H 2
C48C C 0.7077(5) 0.9748(7) 0.5008(4) 0.094(2) Uani 0.502(9) 1 d G . P H 2
H48B H 0.686439 1.011646 0.475073 0.113 Uiso 0.502(9) 1 calc R U P H 2
C49C C 0.6777(4) 0.9497(8) 0.5346(4) 0.061(2) Uani 0.502(9) 1 d G . P H 2
H49B H 0.636063 0.969334 0.531974 0.074 Uiso 0.502(9) 1 calc R U P H 2
Zn2 Zn 0.81342(2) 0.41877(3) 0.36590(2) 0.03555(11) Uani 1 1 d . . . . .
Cl1B Cl 1.06860(7) 0.26483(12) 0.39897(7) 0.0801(5) Uani 0.7506(7) 1 d . U P I
1
Cl2B Cl 1.08630(5) 0.48784(9) 0.40948(5) 0.0758(4) Uani 0.9084(7) 1 d . U P J 1
Cl3B Cl 0.90279(8) 0.78140(10) 0.44151(6) 0.0859(5) Uani 0.8256(7) 1 d . U P K
1
Cl4B Cl 0.75711(6) 0.80739(8) 0.38689(6) 0.0948(5) Uani 0.9317(7) 1 d . U P L 1
Cl5B Cl 0.60334(5) 0.58579(7) 0.22403(4) 0.0531(3) Uani 0.9323(7) 1 d . U P M 1
Cl6B Cl 0.58397(6) 0.36701(9) 0.20997(4) 0.0579(3) Uani 0.8348(7) 1 d . U P N 1
Cl7B Cl 0.70405(5) 0.04920(7) 0.33775(5) 0.0810(4) Uani 0.9716(7) 1 d . . P . .
Cl8B Cl 0.84353(8) 0.02713(9) 0.40666(6) 0.0814(5) Uani 0.8450(7) 1 d . U P O 1
N6B N 1.0519(4) 0.2824(9) 0.3930(4) 0.0801(5) Uani 0.2494(7) 1 d D U P I 2
O1B O 1.0462(5) 0.2330(8) 0.3578(4) 0.0801(5) Uani 0.2494(7) 1 d D U P I 2
O2B O 1.1020(5) 0.2839(8) 0.4240(4) 0.0801(5) Uani 0.2494(7) 1 d D U P I 2
N7B N 0.6114(5) 0.3691(10) 0.2161(4) 0.0579(3) Uani 0.1652(7) 1 d D U P N 2
O3B O 0.5546(5) 0.3882(11) 0.2047(6) 0.0579(3) Uani 0.1652(7) 1 d D U P N 2
O4B O 0.6338(5) 0.3127(9) 0.1932(4) 0.0579(3) Uani 0.1652(7) 1 d D U P N 2
N8B N 0.8375(10) 0.0509(7) 0.3998(4) 0.0814(5) Uani 0.1550(7) 1 d D U P O 2
O5B O 0.8419(9) -0.0263(9) 0.3824(5) 0.0814(5) Uani 0.1550(7) 1 d D U P O 2
O6B O 0.8519(9) 0.0620(10) 0.4428(5) 0.0814(5) Uani 0.1550(7) 1 d D U P O 2
N9B N 0.8927(8) 0.7570(9) 0.4353(4) 0.0859(5) Uani 0.1744(7) 1 d D U P K 2
O7B O 0.9045(7) 0.7414(10) 0.4773(4) 0.0859(5) Uani 0.1744(7) 1 d D U P K 2
O8B O 0.9175(8) 0.8183(10) 0.4176(5) 0.0859(5) Uani 0.1744(7) 1 d D U P K 2
N10B N 1.0708(5) 0.4760(13) 0.4198(6) 0.0758(4) Uani 0.0916(7) 1 d D U P J 2
O9B O 1.0868(12) 0.5335(17) 0.3939(7) 0.0758(4) Uani 0.0916(7) 1 d D U P J 2
O10B O 1.1056(10) 0.4573(17) 0.4588(6) 0.0758(4) Uani 0.0916(7) 1 d D U P J 2
N11B N 0.6117(7) 0.5670(11) 0.2325(7) 0.0531(3) Uani 0.0677(7) 1 d D U P M 2
O11B O 0.6371(9) 0.6254(16) 0.2125(9) 0.0531(3) Uani 0.0677(7) 1 d D U P M 2
O12B O 0.5536(7) 0.5651(19) 0.2250(10) 0.0531(3) Uani 0.0677(7) 1 d D U P M 2
N12B N 0.7631(7) 0.7717(7) 0.3972(7) 0.0948(5) Uani 0.0683(7) 1 d D U P L 2
O13B O 0.7715(12) 0.8577(6) 0.3941(12) 0.0948(5) Uani 0.0683(7) 1 d D U P L 2
O14B O 0.7199(7) 0.7465(15) 0.4149(8) 0.0948(5) Uani 0.0683(7) 1 d D U P L 2
N1B N 0.91068(12) 0.40219(18) 0.39179(9) 0.0370(7) Uani 1 1 d . . . . .
N2B N 0.82697(12) 0.56163(18) 0.36638(9) 0.0351(7) Uani 1 1 d . . . . .
N3B N 0.72813(12) 0.43692(17) 0.31618(9) 0.0346(7) Uani 1 1 d . . . . .
N4B N 0.80797(12) 0.27727(18) 0.34922(9) 0.0369(7) Uani 1 1 d . . . . .
N5B N 0.78277(13) 0.4099(2) 0.42897(10) 0.0428(7) Uani 1 1 d . . . . .
C1B C 0.94247(15) 0.3191(2) 0.39341(12) 0.0396(9) Uani 1 1 d . . . . .
C2B C 1.00777(16) 0.3401(3) 0.40061(13) 0.0476(10) Uani 1 1 d D . . . .
C3B C 1.01498(16) 0.4334(3) 0.40527(13) 0.0469(9) Uani 1 1 d D . . . .
C4B C 0.95337(15) 0.4737(2) 0.40061(11) 0.0381(8) Uani 1 1 d . . . . .
C5B C 0.93972(15) 0.5672(2) 0.40657(11) 0.0373(8) Uani 1 1 d . . . . .
C6B C 0.87887(15) 0.6054(2) 0.39388(12) 0.0375(8) Uani 1 1 d . . . . .
C7B C 0.85977(17) 0.6977(2) 0.40397(13) 0.0502(10) Uani 1 1 d D . . . .
C8B C 0.79918(17) 0.7091(2) 0.38176(14) 0.0505(10) Uani 1 1 d D . . . .
C9B C 0.77828(15) 0.6236(2) 0.35597(12) 0.0388(8) Uani 1 1 d . . . . .
C10B C 0.72049(14) 0.6084(2) 0.32308(11) 0.0347(8) Uani 1 1 d . . . . .
C11B C 0.70175(14) 0.5223(2) 0.30151(12) 0.0358(8) Uani 1 1 d . . . . .
C12B C 0.64844(15) 0.5060(2) 0.26140(11) 0.0362(8) Uani 1 1 d D . . . .
C13B C 0.64310(15) 0.4136(2) 0.25472(11) 0.0381(8) Uani 1 1 d D . . . .
C14B C 0.69240(15) 0.3683(2) 0.28952(11) 0.0349(8) Uani 1 1 d . . . . .
C15B C 0.70101(15) 0.2717(2) 0.29762(12) 0.0376(8) Uani 1 1 d . . . . .
C16B C 0.75272(16) 0.2317(2) 0.32976(12) 0.0392(8) Uani 1 1 d . . . . .
C17B C 0.75917(17) 0.1362(2) 0.34593(14) 0.0472(10) Uani 1 1 d . . . . .
C18B C 0.81780(18) 0.1267(2) 0.37380(13) 0.0482(10) Uani 1 1 d D . . . .
C19B C 0.85030(16) 0.2137(2) 0.37426(12) 0.0390(8) Uani 1 1 d . . . . .
C20B C 0.91516(16) 0.2306(2) 0.39110(12) 0.0386(8) Uani 1 1 d . . . . .
C21B C 0.99398(15) 0.6316(2) 0.42538(12) 0.0394(9) Uani 1 1 d . . . . .
C22B C 1.02734(16) 0.6291(2) 0.47218(12) 0.0449(9) Uani 1 1 d . . . . .
H22B H 1.014541 0.588538 0.493069 0.054 Uiso 1 1 calc R U . . .
C23B C 1.07914(16) 0.6855(3) 0.48823(13) 0.0497(10) Uani 1 1 d . . . . .
H23B H 1.101247 0.684276 0.520171 0.060 Uiso 1 1 calc R U . . .
C24B C 1.09860(17) 0.7434(3) 0.45802(15) 0.0563(11) Uani 1 1 d . . . . .
H24B H 1.134573 0.781056 0.468975 0.068 Uiso 1 1 calc R U . . .
C25B C 1.06554(18) 0.7467(3) 0.41154(15) 0.0631(12) Uani 1 1 d . . . . .
H25B H 1.078600 0.787165 0.390758 0.076 Uiso 1 1 calc R U . . .
C26B C 1.01358(17) 0.6910(3) 0.39543(14) 0.0554(11) Uani 1 1 d . . . . .
H26B H 0.991141 0.693574 0.363582 0.066 Uiso 1 1 calc R U . . .
C27B C 0.67594(15) 0.6888(2) 0.30982(12) 0.0359(8) Uani 1 1 d . . . . .
C28B C 0.68650(17) 0.7590(3) 0.28093(14) 0.0535(10) Uani 1 1 d . . . . .
H28B H 0.722984 0.757372 0.269831 0.064 Uiso 1 1 calc R U . . .
C29B C 0.64442(19) 0.8315(3) 0.26804(15) 0.0616(12) Uani 1 1 d . . . . .
H29B H 0.651484 0.877932 0.247417 0.074 Uiso 1 1 calc R U . . .
C30B C 0.59247(18) 0.8360(3) 0.28516(15) 0.0603(12) Uani 1 1 d . . . . .
H30B H 0.564108 0.886250 0.276873 0.072 Uiso 1 1 calc R U . . .
C31B C 0.58168(18) 0.7676(3) 0.31436(15) 0.0583(11) Uani 1 1 d . . . . .
H31B H 0.546014 0.770816 0.326387 0.070 Uiso 1 1 calc R U . . .
C32B C 0.62304(16) 0.6938(2) 0.32618(13) 0.0471(9) Uani 1 1 d . . . . .
H32B H 0.614856 0.646173 0.345760 0.056 Uiso 1 1 calc R U . . .
C33B C 0.6529(3) 0.2076(5) 0.2642(3) 0.0389(14) Uani 0.591(11) 1 d G U P P 1
C34B C 0.5950(4) 0.1864(6) 0.2713(3) 0.0553(16) Uani 0.591(11) 1 d G U P P 1
H34B H 0.582162 0.214460 0.296168 0.066 Uiso 0.591(11) 1 calc R U P P 1
C35B C 0.5557(3) 0.1240(6) 0.2421(3) 0.068(3) Uani 0.591(11) 1 d G U P P 1
H35B H 0.516122 0.109449 0.246998 0.081 Uiso 0.591(11) 1 calc R U P P 1
C36B C 0.5745(3) 0.0829(5) 0.2057(3) 0.072(3) Uani 0.591(11) 1 d G U P P 1
H36B H 0.547653 0.040227 0.185781 0.087 Uiso 0.591(11) 1 calc R U P P 1
C37B C 0.6324(4) 0.1041(5) 0.1986(3) 0.076(3) Uani 0.591(11) 1 d G U P P 1
H37B H 0.645223 0.076016 0.173732 0.091 Uiso 0.591(11) 1 calc R U P P 1
C38B C 0.6717(3) 0.1665(6) 0.2278(3) 0.053(2) Uani 0.591(11) 1 d G U P P 1
H38B H 0.711263 0.181028 0.222901 0.064 Uiso 0.591(11) 1 calc R U P P 1
C33D C 0.6551(5) 0.2054(8) 0.2745(4) 0.0389(14) Uani 0.409(11) 1 d G . P P 2
C34D C 0.5968(6) 0.2055(8) 0.2838(4) 0.0553(16) Uani 0.409(11) 1 d G . P P 2
H34D H 0.589073 0.245453 0.307054 0.066 Uiso 0.409(11) 1 calc R U P P 2
C35D C 0.5499(5) 0.1473(8) 0.2592(4) 0.068(3) Uani 0.409(11) 1 d G . P P 2
H35D H 0.510051 0.147365 0.265625 0.081 Uiso 0.409(11) 1 calc R U P P 2
C36D C 0.5612(5) 0.0888(7) 0.2252(4) 0.072(3) Uani 0.409(11) 1 d G . P P 2
H36D H 0.529104 0.049019 0.208424 0.087 Uiso 0.409(11) 1 calc R U P P 2
C37D C 0.6194(5) 0.0887(8) 0.2159(4) 0.076(3) Uani 0.409(11) 1 d G . P P 2
H37D H 0.627176 0.048762 0.192651 0.091 Uiso 0.409(11) 1 calc R U P P 2
C38D C 0.6664(4) 0.1470(9) 0.2405(4) 0.053(2) Uani 0.409(11) 1 d G . P P 2
H38D H 0.706200 0.146850 0.234079 0.064 Uiso 0.409(11) 1 calc R U P P 2
C39B C 0.95758(16) 0.1486(2) 0.40542(13) 0.0443(9) Uani 1 1 d . . . . .
C40B C 0.9622(2) 0.0811(3) 0.37304(15) 0.0681(13) Uani 1 1 d . . . . .
H40B H 0.938251 0.087055 0.341679 0.082 Uiso 1 1 calc R U . . .
C41B C 1.0012(2) 0.0056(3) 0.3861(2) 0.0885(16) Uani 1 1 d . . . . .
H41B H 1.003659 -0.040470 0.363861 0.106 Uiso 1 1 calc R U . . .
C42B C 1.0370(2) -0.0024(3) 0.4320(2) 0.0952(18) Uani 1 1 d . . . . .
H42B H 1.064541 -0.053416 0.440940 0.114 Uiso 1 1 calc R U . . .
C43B C 1.0324(2) 0.0633(3) 0.46411(17) 0.0789(15) Uani 1 1 d . . . . .
H43B H 1.056327 0.057208 0.495447 0.095 Uiso 1 1 calc R U . . .
C44B C 0.99318(18) 0.1382(3) 0.45125(14) 0.0558(11) Uani 1 1 d . . . . .
H44B H 0.990391 0.183321 0.473837 0.067 Uiso 1 1 calc R U . . .
C45B C 0.75635(17) 0.3327(3) 0.44067(14) 0.0542(10) Uani 1 1 d . . . . .
H45C H 0.748893 0.282321 0.419486 0.065 Uiso 1 1 calc R U . . .
C46B C 0.73949(19) 0.3234(3) 0.48213(16) 0.0658(12) Uani 1 1 d . . . . .
H46C H 0.721336 0.267477 0.489141 0.079 Uiso 1 1 calc R U . . .
C47B C 0.7493(2) 0.3956(4) 0.51277(15) 0.0698(13) Uani 1 1 d . . . . .
H47C H 0.738739 0.390504 0.541596 0.084 Uiso 1 1 calc R U . . .
C48B C 0.7749(2) 0.4756(3) 0.50106(15) 0.0661(12) Uani 1 1 d . . . . .
H48C H 0.781241 0.527265 0.521439 0.079 Uiso 1 1 calc R U . . .
C49B C 0.79125(19) 0.4803(3) 0.45925(14) 0.0575(11) Uani 1 1 d . . . . .
H49C H 0.809268 0.535918 0.451732 0.069 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 N3A 2.088(3) . ?
Zn1 N4A 2.093(3) . ?
Zn1 N1A 2.101(3) . ?
Zn1 N2A 2.104(3) . ?
Zn1 N5C 2.157(9) . ?
Zn1 N5A 2.199(9) . ?
Cl1A C2A 1.736(3) . ?
Cl2A C3A 1.757(4) . ?
Cl3A C7A 1.722(3) . ?
Cl4A C8A 1.735(3) . ?
Cl5A C12A 1.733(3) . ?
Cl6A C13A 1.737(4) . ?
Cl7A C17A 1.744(3) . ?
Cl8A C18A 1.742(3) . ?
N6A O1A 1.243(5) . ?
N6A O2A 1.244(5) . ?
N6A C3A 1.345(5) . ?
N7A O4A 1.244(5) . ?
N7A O3A 1.244(5) . ?
N7A C17A 1.345(5) . ?
N8A O6A 1.246(5) . ?
N8A O5A 1.246(5) . ?
N8A C18A 1.347(5) . ?
N9A O7A 1.250(5) . ?
N9A O8A 1.250(5) . ?
N9A C8A 1.350(5) . ?
N10A O9A 1.246(5) . ?
N10A O10A 1.246(5) . ?
N10A C12A 1.346(5) . ?
N11A O11A 1.234(5) . ?
N11A O12A 1.244(5) . ?
N11A C13A 1.352(5) . ?
N12A O14A 1.243(5) . ?
N12A O13A 1.246(5) . ?
N12A C2A 1.3498(11) . ?
N1A C1A 1.377(4) . ?
N1A C4A 1.379(4) . ?
N2A C6A 1.385(4) . ?
N2A C9A 1.386(4) . ?
N3A C11A 1.378(4) . ?
N3A C14A 1.384(4) . ?
N4A C16A 1.381(4) . ?
N4A C19A 1.385(4) . ?
C1A C20A 1.412(5) . ?
C1A C2A 1.461(5) . ?
C2A C3A 1.345(5) . ?
C3A C4A 1.455(5) . ?
C4A C5A 1.409(5) . ?
C5A C6A 1.415(5) . ?
C5A C21A 1.514(4) . ?
C6A C7A 1.452(5) . ?
C7A C8A 1.357(5) . ?
C8A C9A 1.456(5) . ?
C9A C10A 1.416(5) . ?
C10A C11A 1.417(5) . ?
C10A C27A 1.510(5) . ?
C11A C12A 1.451(5) . ?
C12A C13A 1.364(5) . ?
C13A C14A 1.454(5) . ?
C14A C15A 1.412(5) . ?
C15A C16A 1.419(5) . ?
C15A C33A 1.503(4) . ?
C16A C17A 1.456(4) . ?
C17A C18A 1.354(5) . ?
C18A C19A 1.451(4) . ?
C19A C20A 1.418(5) . ?
C20A C39A 1.510(5) . ?
C21A C22A 1.394(5) . ?
C21A C26A 1.403(5) . ?
C22A C23A 1.386(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.387(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.378(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.390(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C32A 1.388(5) . ?
C27A C28A 1.393(5) . ?
C28A C29A 1.383(6) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.386(7) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.374(7) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.393(6) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C38A 1.375(5) . ?
C33A C34A 1.400(5) . ?
C34A C35A 1.386(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.373(7) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.380(6) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.390(5) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.389(5) . ?
C39A C44A 1.400(5) . ?
C40A C41A 1.381(5) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.384(6) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.369(6) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.385(6) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
N5A C45A 1.3900 . ?
N5A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
N5C C45C 1.3900 . ?
N5C C49C 1.3900 . ?
C45C C46C 1.3900 . ?
C45C H45B 0.9500 . ?
C46C C47C 1.3900 . ?
C46C H46B 0.9500 . ?
C47C C48C 1.3900 . ?
C47C H47B 0.9500 . ?
C48C C49C 1.3900 . ?
C48C H48B 0.9500 . ?
C49C H49B 0.9500 . ?
Zn2 N2B 2.087(3) . ?
Zn2 N3B 2.092(3) . ?
Zn2 N4B 2.101(3) . ?
Zn2 N1B 2.105(3) . ?
Zn2 N5B 2.161(3) . ?
Cl1B C2B 1.743(4) . ?
Cl2B C3B 1.740(4) . ?
Cl3B C7B 1.752(4) . ?
Cl4B C8B 1.728(4) . ?
Cl5B C12B 1.729(3) . ?
Cl6B C13B 1.743(3) . ?
Cl7B C17B 1.726(4) . ?
Cl8B C18B 1.751(4) . ?
N6B O2B 1.246(5) . ?
N6B O1B 1.247(5) . ?
N6B C2B 1.348(5) . ?
N7B O4B 1.245(5) . ?
N7B O3B 1.246(5) . ?
N7B C13B 1.346(5) . ?
N8B O6B 1.246(5) . ?
N8B O5B 1.246(5) . ?
N8B C18B 1.347(5) . ?
N9B O7B 1.230(5) . ?
N9B O8B 1.231(5) . ?
N9B C7B 1.336(5) . ?
N10B O10B 1.246(5) . ?
N10B O9B 1.248(5) . ?
N10B C3B 1.347(5) . ?
N11B O12B 1.249(5) . ?
N11B O11B 1.250(5) . ?
N11B C12B 1.349(5) . ?
N12B O14B 1.263(5) . ?
N12B O13B 1.264(5) . ?
N12B C8B 1.365(4) . ?
N1B C4B 1.380(4) . ?
N1B C1B 1.387(4) . ?
N2B C9B 1.375(4) . ?
N2B C6B 1.380(4) . ?
N3B C14B 1.384(4) . ?
N3B C11B 1.387(4) . ?
N4B C16B 1.378(4) . ?
N4B C19B 1.385(4) . ?
N5B C49B 1.341(5) . ?
N5B C45B 1.347(5) . ?
C1B C20B 1.410(5) . ?
C1B C2B 1.439(5) . ?
C2B C3B 1.362(5) . ?
C3B C4B 1.457(5) . ?
C4B C5B 1.406(5) . ?
C5B C6B 1.415(5) . ?
C5B C21B 1.509(5) . ?
C6B C7B 1.455(5) . ?
C7B C8B 1.344(5) . ?
C8B C9B 1.465(5) . ?
C9B C10B 1.412(4) . ?
C10B C11B 1.413(4) . ?
C10B C27B 1.510(4) . ?
C11B C12B 1.464(4) . ?
C12B C13B 1.351(4) . ?
C13B C14B 1.452(5) . ?
C14B C15B 1.422(4) . ?
C15B C16B 1.411(5) . ?
C15B C33D 1.438(8) . ?
C15B C33B 1.560(6) . ?
C16B C17B 1.458(5) . ?
C17B C18B 1.354(5) . ?
C18B C19B 1.447(5) . ?
C19B C20B 1.415(5) . ?
C20B C39B 1.505(5) . ?
C21B C26B 1.387(5) . ?
C21B C22B 1.398(5) . ?
C22B C23B 1.388(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.378(5) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.388(5) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.384(5) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C32B 1.383(5) . ?
C27B C28B 1.389(5) . ?
C28B C29B 1.389(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.376(6) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.379(5) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.391(5) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C33D C34D 1.3900 . ?
C33D C38D 1.3900 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C37D 1.3900 . ?
C36D H36D 0.9500 . ?
C37D C38D 1.3900 . ?
C37D H37D 0.9500 . ?
C38D H38D 0.9500 . ?
C39B C40B 1.393(5) . ?
C39B C44B 1.395(5) . ?
C40B C41B 1.385(6) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.395(7) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.372(7) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.379(5) . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.386(6) . ?
C45B H45C 0.9500 . ?
C46B C47B 1.366(6) . ?
C46B H46C 0.9500 . ?
C47B C48B 1.371(6) . ?
C47B H47C 0.9500 . ?
C48B C49B 1.386(6) . ?
C48B H48C 0.9500 . ?
C49B H49C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A Zn1 N4A 88.00(10) . . ?
N3A Zn1 N1A 164.46(11) . . ?
N4A Zn1 N1A 88.92(10) . . ?
N3A Zn1 N2A 88.58(10) . . ?
N4A Zn1 N2A 158.89(11) . . ?
N1A Zn1 N2A 88.83(10) . . ?
N3A Zn1 N5C 103.4(3) . . ?
N4A Zn1 N5C 96.4(3) . . ?
N1A Zn1 N5C 92.1(3) . . ?
N2A Zn1 N5C 104.6(3) . . ?
N3A Zn1 N5A 102.1(3) . . ?
N4A Zn1 N5A 97.3(3) . . ?
N1A Zn1 N5A 93.4(3) . . ?
N2A Zn1 N5A 103.8(3) . . ?
O1A N6A O2A 120.4(6) . . ?
O1A N6A C3A 119.4(8) . . ?
O2A N6A C3A 120.2(8) . . ?
O4A N7A O3A 121.3(6) . . ?
O4A N7A C17A 120.8(9) . . ?
O3A N7A C17A 117.8(9) . . ?
O6A N8A O5A 121.0(7) . . ?
O6A N8A C18A 117.7(11) . . ?
O5A N8A C18A 121.3(11) . . ?
O7A N9A O8A 120.0(7) . . ?
O7A N9A C8A 123.9(13) . . ?
O8A N9A C8A 116.1(13) . . ?
O9A N10A O10A 120.8(7) . . ?
O9A N10A C12A 117.3(14) . . ?
O10A N10A C12A 121.9(14) . . ?
O11A N11A O12A 121.6(7) . . ?
O11A N11A C13A 130.6(13) . . ?
O12A N11A C13A 96.6(10) . . ?
O14A N12A O13A 121.2(7) . . ?
O14A N12A C2A 124.4(12) . . ?
O13A N12A C2A 114.4(12) . . ?
C1A N1A C4A 108.8(3) . . ?
C1A N1A Zn1 121.6(2) . . ?
C4A N1A Zn1 120.9(2) . . ?
C6A N2A C9A 108.7(3) . . ?
C6A N2A Zn1 123.9(2) . . ?
C9A N2A Zn1 125.3(2) . . ?
C11A N3A C14A 108.3(3) . . ?
C11A N3A Zn1 123.7(2) . . ?
C14A N3A Zn1 122.2(2) . . ?
C16A N4A C19A 108.2(3) . . ?
C16A N4A Zn1 125.8(2) . . ?
C19A N4A Zn1 125.6(2) . . ?
N1A C1A C20A 125.0(3) . . ?
N1A C1A C2A 107.8(3) . . ?
C20A C1A C2A 127.2(3) . . ?
C3A C2A N12A 118.6(5) . . ?
C3A C2A C1A 107.5(3) . . ?
N12A C2A C1A 129.6(5) . . ?
C3A C2A Cl1A 123.6(3) . . ?
C1A C2A Cl1A 128.6(3) . . ?
C2A C3A N6A 123.8(8) . . ?
C2A C3A C4A 108.3(3) . . ?
N6A C3A C4A 126.0(7) . . ?
C2A C3A Cl2A 123.4(3) . . ?
C4A C3A Cl2A 128.0(3) . . ?
N1A C4A C5A 124.3(3) . . ?
N1A C4A C3A 107.5(3) . . ?
C5A C4A C3A 128.0(3) . . ?
C4A C5A C6A 123.9(3) . . ?
C4A C5A C21A 118.6(3) . . ?
C6A C5A C21A 117.4(3) . . ?
N2A C6A C5A 125.2(3) . . ?
N2A C6A C7A 108.1(3) . . ?
C5A C6A C7A 126.7(3) . . ?
C8A C7A C6A 107.4(3) . . ?
C8A C7A Cl3A 123.7(3) . . ?
C6A C7A Cl3A 128.3(3) . . ?
N9A C8A C7A 121.1(9) . . ?
N9A C8A C9A 130.1(9) . . ?
C7A C8A C9A 108.4(3) . . ?
C7A C8A Cl4A 122.7(3) . . ?
C9A C8A Cl4A 128.8(3) . . ?
N2A C9A C10A 124.9(3) . . ?
N2A C9A C8A 107.3(3) . . ?
C10A C9A C8A 127.7(3) . . ?
C9A C10A C11A 124.2(3) . . ?
C9A C10A C27A 119.1(3) . . ?
C11A C10A C27A 116.6(3) . . ?
N3A C11A C10A 124.1(3) . . ?
N3A C11A C12A 108.4(3) . . ?
C10A C11A C12A 127.3(3) . . ?
N10A C12A C13A 123.4(10) . . ?
N10A C12A C11A 128.6(10) . . ?
C13A C12A C11A 107.5(3) . . ?
C13A C12A Cl5A 123.2(3) . . ?
C11A C12A Cl5A 128.9(3) . . ?
N11A C13A C12A 119.6(7) . . ?
N11A C13A C14A 128.4(7) . . ?
C12A C13A C14A 107.5(3) . . ?
C12A C13A Cl6A 123.1(3) . . ?
C14A C13A Cl6A 129.1(3) . . ?
N3A C14A C15A 124.4(3) . . ?
N3A C14A C13A 108.0(3) . . ?
C15A C14A C13A 127.2(3) . . ?
C14A C15A C16A 123.5(3) . . ?
C14A C15A C33A 119.2(3) . . ?
C16A C15A C33A 117.4(3) . . ?
N4A C16A C15A 125.1(3) . . ?
N4A C16A C17A 107.9(3) . . ?
C15A C16A C17A 126.7(3) . . ?
N7A C17A C18A 122.4(8) . . ?
N7A C17A C16A 129.4(8) . . ?
C18A C17A C16A 107.8(3) . . ?
C18A C17A Cl7A 123.8(3) . . ?
C16A C17A Cl7A 128.0(3) . . ?
N8A C18A C17A 124.3(8) . . ?
N8A C18A C19A 127.9(8) . . ?
C17A C18A C19A 107.8(3) . . ?
C17A C18A Cl8A 121.9(3) . . ?
C19A C18A Cl8A 130.1(3) . . ?
N4A C19A C20A 124.5(3) . . ?
N4A C19A C18A 108.1(3) . . ?
C20A C19A C18A 127.2(3) . . ?
C1A C20A C19A 124.7(3) . . ?
C1A C20A C39A 118.7(3) . . ?
C19A C20A C39A 116.6(3) . . ?
C22A C21A C26A 118.5(3) . . ?
C22A C21A C5A 121.2(3) . . ?
C26A C21A C5A 120.3(3) . . ?
C23A C22A C21A 120.8(4) . . ?
C23A C22A H22A 119.6 . . ?
C21A C22A H22A 119.6 . . ?
C22A C23A C24A 120.0(4) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.0(4) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.4(4) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A H25A 119.8 . . ?
C25A C26A C21A 120.2(4) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C32A C27A C28A 118.9(3) . . ?
C32A C27A C10A 118.8(3) . . ?
C28A C27A C10A 122.3(3) . . ?
C29A C28A C27A 120.4(4) . . ?
C29A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C28A C29A C30A 120.1(4) . . ?
C28A C29A H29A 119.9 . . ?
C30A C29A H29A 119.9 . . ?
C31A C30A C29A 120.2(4) . . ?
C31A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?
C30A C31A C32A 119.8(4) . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A H31A 120.1 . . ?
C27A C32A C31A 120.6(4) . . ?
C27A C32A H32A 119.7 . . ?
C31A C32A H32A 119.7 . . ?
C38A C33A C34A 118.6(3) . . ?
C38A C33A C15A 120.6(3) . . ?
C34A C33A C15A 120.8(3) . . ?
C35A C34A C33A 120.4(4) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A H34A 119.8 . . ?
C36A C35A C34A 120.0(4) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.2(4) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A C38A 119.7(4) . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A H37A 120.2 . . ?
C33A C38A C37A 121.0(4) . . ?
C33A C38A H38A 119.5 . . ?
C37A C38A H38A 119.5 . . ?
C40A C39A C44A 118.7(3) . . ?
C40A C39A C20A 120.5(3) . . ?
C44A C39A C20A 120.6(3) . . ?
C41A C40A C39A 120.7(4) . . ?
C41A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
C40A C41A C42A 120.1(4) . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C43A C42A C41A 119.9(4) . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.7(4) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C43A C44A C39A 119.9(4) . . ?
C43A C44A H44A 120.0 . . ?
C39A C44A H44A 120.0 . . ?
C45A N5A C49A 120.0 . . ?
C45A N5A Zn1 118.1(5) . . ?
C49A N5A Zn1 121.3(5) . . ?
C46A C45A N5A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
N5A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A N5A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
N5A C49A H49A 120.0 . . ?
C45C N5C C49C 120.0 . . ?
C45C N5C Zn1 119.4(5) . . ?
C49C N5C Zn1 118.2(5) . . ?
C46C C45C N5C 120.0 . . ?
C46C C45C H45B 120.0 . . ?
N5C C45C H45B 120.0 . . ?
C45C C46C C47C 120.0 . . ?
C45C C46C H46B 120.0 . . ?
C47C C46C H46B 120.0 . . ?
C48C C47C C46C 120.0 . . ?
C48C C47C H47B 120.0 . . ?
C46C C47C H47B 120.0 . . ?
C47C C48C C49C 120.0 . . ?
C47C C48C H48B 120.0 . . ?
C49C C48C H48B 120.0 . . ?
C48C C49C N5C 120.0 . . ?
C48C C49C H49B 120.0 . . ?
N5C C49C H49B 120.0 . . ?
N2B Zn2 N3B 89.00(10) . . ?
N2B Zn2 N4B 164.72(11) . . ?
N3B Zn2 N4B 88.23(10) . . ?
N2B Zn2 N1B 88.76(10) . . ?
N3B Zn2 N1B 157.47(11) . . ?
N4B Zn2 N1B 88.06(10) . . ?
N2B Zn2 N5B 97.49(11) . . ?
N3B Zn2 N5B 101.08(11) . . ?
N4B Zn2 N5B 97.79(11) . . ?
N1B Zn2 N5B 101.44(11) . . ?
O2B N6B O1B 120.5(6) . . ?
O2B N6B C2B 114.2(8) . . ?
O1B N6B C2B 125.3(8) . . ?
O4B N7B O3B 120.9(6) . . ?
O4B N7B C13B 125.9(10) . . ?
O3B N7B C13B 113.1(10) . . ?
O6B N8B O5B 121.0(6) . . ?
O6B N8B C18B 116.4(11) . . ?
O5B N8B C18B 122.6(11) . . ?
O7B N9B O8B 124.5(7) . . ?
O7B N9B C7B 121.7(10) . . ?
O8B N9B C7B 112.8(10) . . ?
O10B N10B O9B 120.9(7) . . ?
O10B N10B C3B 119.7(16) . . ?
O9B N10B C3B 119.4(16) . . ?
O12B N11B O11B 120.2(7) . . ?
O12B N11B C12B 121.6(15) . . ?
O11B N11B C12B 118.3(15) . . ?
O14B N12B O13B 117.1(5) . . ?
O14B N12B C8B 121.6(5) . . ?
O13B N12B C8B 121.3(5) . . ?
C4B N1B C1B 109.0(3) . . ?
C4B N1B Zn2 124.8(2) . . ?
C1B N1B Zn2 125.0(2) . . ?
C9B N2B C6B 108.6(3) . . ?
C9B N2B Zn2 122.7(2) . . ?
C6B N2B Zn2 123.7(2) . . ?
C14B N3B C11B 109.0(3) . . ?
C14B N3B Zn2 126.3(2) . . ?
C11B N3B Zn2 124.3(2) . . ?
C16B N4B C19B 108.2(3) . . ?
C16B N4B Zn2 123.7(2) . . ?
C19B N4B Zn2 122.0(2) . . ?
C49B N5B C45B 116.7(3) . . ?
C49B N5B Zn2 121.2(3) . . ?
C45B N5B Zn2 122.0(3) . . ?
N1B C1B C20B 125.2(3) . . ?
N1B C1B C2B 107.7(3) . . ?
C20B C1B C2B 127.0(3) . . ?
N6B C2B C3B 124.0(7) . . ?
N6B C2B C1B 126.1(7) . . ?
C3B C2B C1B 108.1(3) . . ?
C3B C2B Cl1B 123.4(3) . . ?
C1B C2B Cl1B 128.2(3) . . ?
N10B C3B C2B 123.9(9) . . ?
N10B C3B C4B 127.4(10) . . ?
C2B C3B C4B 107.7(3) . . ?
C2B C3B Cl2B 122.4(3) . . ?
C4B C3B Cl2B 129.6(3) . . ?
N1B C4B C5B 125.8(3) . . ?
N1B C4B C3B 107.3(3) . . ?
C5B C4B C3B 126.8(3) . . ?
C4B C5B C6B 124.2(3) . . ?
C4B C5B C21B 117.6(3) . . ?
C6B C5B C21B 118.1(3) . . ?
N2B C6B C5B 124.7(3) . . ?
N2B C6B C7B 107.5(3) . . ?
C5B C6B C7B 127.7(3) . . ?
N9B C7B C8B 124.0(9) . . ?
N9B C7B C6B 126.7(8) . . ?
C8B C7B C6B 108.6(3) . . ?
C8B C7B Cl3B 122.5(3) . . ?
C6B C7B Cl3B 128.8(3) . . ?
C7B C8B N12B 120.9(9) . . ?
C7B C8B C9B 107.1(3) . . ?
N12B C8B C9B 127.2(7) . . ?
C7B C8B Cl4B 123.4(3) . . ?
C9B C8B Cl4B 129.5(3) . . ?
N2B C9B C10B 124.9(3) . . ?
N2B C9B C8B 108.0(3) . . ?
C10B C9B C8B 126.9(3) . . ?
C9B C10B C11B 124.0(3) . . ?
C9B C10B C27B 118.3(3) . . ?
C11B C10B C27B 117.7(3) . . ?
N3B C11B C10B 126.3(3) . . ?
N3B C11B C12B 107.3(3) . . ?
C10B C11B C12B 126.3(3) . . ?
N11B C12B C13B 122.5(9) . . ?
N11B C12B C11B 129.8(9) . . ?
C13B C12B C11B 107.5(3) . . ?
C13B C12B Cl5B 123.5(3) . . ?
C11B C12B Cl5B 128.8(2) . . ?
N7B C13B C12B 127.2(7) . . ?
N7B C13B C14B 121.6(7) . . ?
C12B C13B C14B 108.7(3) . . ?
C12B C13B Cl6B 120.9(3) . . ?
C14B C13B Cl6B 130.4(3) . . ?
N3B C14B C15B 125.1(3) . . ?
N3B C14B C13B 107.3(3) . . ?
C15B C14B C13B 127.4(3) . . ?
C16B C15B C14B 124.5(3) . . ?
C16B C15B C33D 113.6(6) . . ?
C14B C15B C33D 121.8(6) . . ?
C16B C15B C33B 119.3(4) . . ?
C14B C15B C33B 115.8(4) . . ?
N4B C16B C15B 124.4(3) . . ?
N4B C16B C17B 108.3(3) . . ?
C15B C16B C17B 127.2(3) . . ?
C18B C17B C16B 107.1(3) . . ?
C18B C17B Cl7B 122.9(3) . . ?
C16B C17B Cl7B 129.7(3) . . ?
N8B C18B C17B 123.4(9) . . ?
N8B C18B C19B 128.0(9) . . ?
C17B C18B C19B 108.3(3) . . ?
C17B C18B Cl8B 123.1(3) . . ?
C19B C18B Cl8B 128.3(3) . . ?
N4B C19B C20B 124.0(3) . . ?
N4B C19B C18B 107.8(3) . . ?
C20B C19B C18B 127.7(3) . . ?
C1B C20B C19B 123.9(3) . . ?
C1B C20B C39B 118.2(3) . . ?
C19B C20B C39B 117.8(3) . . ?
C26B C21B C22B 119.0(3) . . ?
C26B C21B C5B 119.8(3) . . ?
C22B C21B C5B 121.2(3) . . ?
C23B C22B C21B 120.2(3) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C24B C23B C22B 120.3(3) . . ?
C24B C23B H23B 119.9 . . ?
C22B C23B H23B 119.9 . . ?
C23B C24B C25B 119.9(3) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C26B C25B C24B 120.1(4) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.6(4) . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C32B C27B C28B 118.4(3) . . ?
C32B C27B C10B 120.3(3) . . ?
C28B C27B C10B 121.3(3) . . ?
C27B C28B C29B 120.9(4) . . ?
C27B C28B H28B 119.6 . . ?
C29B C28B H28B 119.6 . . ?
C30B C29B C28B 120.0(4) . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C31B 119.9(4) . . ?
C29B C30B H30B 120.1 . . ?
C31B C30B H30B 120.1 . . ?
C30B C31B C32B 119.9(4) . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C27B C32B C31B 120.9(3) . . ?
C27B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C15B 122.6(5) . . ?
C38B C33B C15B 117.3(5) . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C33B C38B H38B 120.0 . . ?
C34D C33D C38D 120.0 . . ?
C34D C33D C15B 118.8(8) . . ?
C38D C33D C15B 121.0(8) . . ?
C33D C34D C35D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C36D C35D C34D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C37D C36D C35D 120.0 . . ?
C37D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C36D C37D C38D 120.0 . . ?
C36D C37D H37D 120.0 . . ?
C38D C37D H37D 120.0 . . ?
C37D C38D C33D 120.0 . . ?
C37D C38D H38D 120.0 . . ?
C33D C38D H38D 120.0 . . ?
C40B C39B C44B 118.5(3) . . ?
C40B C39B C20B 120.6(3) . . ?
C44B C39B C20B 120.9(3) . . ?
C41B C40B C39B 120.7(4) . . ?
C41B C40B H40B 119.6 . . ?
C39B C40B H40B 119.6 . . ?
C40B C41B C42B 119.7(4) . . ?
C40B C41B H41B 120.2 . . ?
C42B C41B H41B 120.2 . . ?
C43B C42B C41B 119.9(4) . . ?
C43B C42B H42B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C42B C43B C44B 120.4(4) . . ?
C42B C43B H43B 119.8 . . ?
C44B C43B H43B 119.8 . . ?
C43B C44B C39B 120.7(4) . . ?
C43B C44B H44B 119.6 . . ?
C39B C44B H44B 119.6 . . ?
N5B C45B C46B 123.2(4) . . ?
N5B C45B H45C 118.4 . . ?
C46B C45B H45C 118.4 . . ?
C47B C46B C45B 119.1(4) . . ?
C47B C46B H46C 120.4 . . ?
C45B C46B H46C 120.4 . . ?
C46B C47B C48B 118.7(4) . . ?
C46B C47B H47C 120.7 . . ?
C48B C47B H47C 120.7 . . ?
C47B C48B C49B 119.5(4) . . ?
C47B C48B H48C 120.3 . . ?
C49B C48B H48C 120.3 . . ?
N5B C49B C48B 122.9(4) . . ?
N5B C49B H49C 118.6 . . ?
C48B C49B H49C 118.6 . . ?

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
C4A N1A C1A C20A 175.3(3) . . . . ?
Zn1 N1A C1A C20A -36.9(5) . . . . ?
C4A N1A C1A C2A -3.1(4) . . . . ?
Zn1 N1A C1A C2A 144.7(2) . . . . ?
O14A N12A C2A C3A -92.9(14) . . . . ?
O13A N12A C2A C3A 89.0(15) . . . . ?
O14A N12A C2A C1A 60.6(16) . . . . ?
O13A N12A C2A C1A -117.5(15) . . . . ?
N1A C1A C2A C3A 0.9(4) . . . . ?
C20A C1A C2A C3A -177.5(4) . . . . ?
N1A C1A C2A N12A -154.9(7) . . . . ?
C20A C1A C2A N12A 26.7(9) . . . . ?
N1A C1A C2A Cl1A -173.7(3) . . . . ?
C20A C1A C2A Cl1A 7.9(6) . . . . ?
N12A C2A C3A N6A -4.9(10) . . . . ?
C1A C2A C3A N6A -163.8(7) . . . . ?
N12A C2A C3A C4A 160.5(6) . . . . ?
C1A C2A C3A C4A 1.6(4) . . . . ?
Cl1A C2A C3A C4A 176.5(3) . . . . ?
C1A C2A C3A Cl2A -172.4(3) . . . . ?
Cl1A C2A C3A Cl2A 2.5(5) . . . . ?
O1A N6A C3A C2A -62.4(18) . . . . ?
O2A N6A C3A C2A 117.2(14) . . . . ?
O1A N6A C3A C4A 134.9(13) . . . . ?
O2A N6A C3A C4A -45.5(19) . . . . ?
C1A N1A C4A C5A -170.8(3) . . . . ?
Zn1 N1A C4A C5A 41.1(4) . . . . ?
C1A N1A C4A C3A 4.1(4) . . . . ?
Zn1 N1A C4A C3A -144.0(2) . . . . ?
C2A C3A C4A N1A -3.5(4) . . . . ?
N6A C3A C4A N1A 161.4(9) . . . . ?
Cl2A C3A C4A N1A 170.1(3) . . . . ?
C2A C3A C4A C5A 171.1(4) . . . . ?
N6A C3A C4A C5A -24.0(10) . . . . ?
Cl2A C3A C4A C5A -15.3(6) . . . . ?
N1A C4A C5A C6A -14.5(6) . . . . ?
C3A C4A C5A C6A 171.7(3) . . . . ?
N1A C4A C5A C21A 163.4(3) . . . . ?
C3A C4A C5A C21A -10.4(6) . . . . ?
C9A N2A C6A C5A -174.7(3) . . . . ?
Zn1 N2A C6A C5A 21.5(5) . . . . ?
C9A N2A C6A C7A 3.8(4) . . . . ?
Zn1 N2A C6A C7A -160.1(2) . . . . ?
C4A C5A C6A N2A -20.2(5) . . . . ?
C21A C5A C6A N2A 161.9(3) . . . . ?
C4A C5A C6A C7A 161.6(3) . . . . ?
C21A C5A C6A C7A -16.3(5) . . . . ?
N2A C6A C7A C8A -4.0(4) . . . . ?
C5A C6A C7A C8A 174.4(3) . . . . ?
N2A C6A C7A Cl3A 167.4(3) . . . . ?
C5A C6A C7A Cl3A -14.2(5) . . . . ?
O7A N9A C8A C7A 63(2) . . . . ?
O8A N9A C8A C7A -117.5(16) . . . . ?
O7A N9A C8A C9A -109.4(18) . . . . ?
O8A N9A C8A C9A 71(2) . . . . ?
C6A C7A C8A N9A -170.8(9) . . . . ?
Cl3A C7A C8A N9A 17.3(10) . . . . ?
C6A C7A C8A C9A 2.6(4) . . . . ?
Cl3A C7A C8A C9A -169.3(3) . . . . ?
C6A C7A C8A Cl4A 179.1(3) . . . . ?
Cl3A C7A C8A Cl4A 7.2(5) . . . . ?
C6A N2A C9A C10A 175.4(3) . . . . ?
Zn1 N2A C9A C10A -21.0(5) . . . . ?
C6A N2A C9A C8A -2.2(4) . . . . ?
Zn1 N2A C9A C8A 161.4(2) . . . . ?
N9A C8A C9A N2A 172.3(9) . . . . ?
C7A C8A C9A N2A -0.4(4) . . . . ?
Cl4A C8A C9A N2A -176.5(3) . . . . ?
N9A C8A C9A C10A -5.1(11) . . . . ?
C7A C8A C9A C10A -177.8(3) . . . . ?
Cl4A C8A C9A C10A 6.0(6) . . . . ?
N2A C9A C10A C11A 11.7(5) . . . . ?
C8A C9A C10A C11A -171.2(3) . . . . ?
N2A C9A C10A C27A -172.9(3) . . . . ?
C8A C9A C10A C27A 4.1(5) . . . . ?
C14A N3A C11A C10A 170.2(3) . . . . ?
Zn1 N3A C11A C10A -36.3(5) . . . . ?
C14A N3A C11A C12A -4.7(4) . . . . ?
Zn1 N3A C11A C12A 148.8(2) . . . . ?
C9A C10A C11A N3A 19.3(5) . . . . ?
C27A C10A C11A N3A -156.2(3) . . . . ?
C9A C10A C11A C12A -166.8(3) . . . . ?
C27A C10A C11A C12A 17.8(5) . . . . ?
O9A N10A C12A C13A -99(2) . . . . ?
O10A N10A C12A C13A 80(2) . . . . ?
O9A N10A C12A C11A 72(2) . . . . ?
O10A N10A C12A C11A -108(2) . . . . ?
N3A C11A C12A N10A -170.9(11) . . . . ?
C10A C11A C12A N10A 14.3(12) . . . . ?
N3A C11A C12A C13A 1.4(4) . . . . ?
C10A C11A C12A C13A -173.3(4) . . . . ?
N3A C11A C12A Cl5A -171.8(3) . . . . ?
C10A C11A C12A Cl5A 13.5(6) . . . . ?
O11A N11A C13A C12A 120.5(14) . . . . ?
O12A N11A C13A C12A -97.0(10) . . . . ?
O11A N11A C13A C14A -32.7(18) . . . . ?
O12A N11A C13A C14A 109.8(11) . . . . ?
N10A C12A C13A N11A 16.8(13) . . . . ?
C11A C12A C13A N11A -156.0(8) . . . . ?
N10A C12A C13A C14A 175.1(10) . . . . ?
C11A C12A C13A C14A 2.2(4) . . . . ?
Cl5A C12A C13A C14A 175.9(3) . . . . ?
C11A C12A C13A Cl6A -172.0(3) . . . . ?
Cl5A C12A C13A Cl6A 1.7(5) . . . . ?
C11A N3A C14A C15A -166.8(3) . . . . ?
Zn1 N3A C14A C15A 39.3(4) . . . . ?
C11A N3A C14A C13A 6.0(4) . . . . ?
Zn1 N3A C14A C13A -147.9(2) . . . . ?
N11A C13A C14A N3A 150.6(8) . . . . ?
C12A C13A C14A N3A -5.1(4) . . . . ?
Cl6A C13A C14A N3A 168.7(3) . . . . ?
N11A C13A C14A C15A -36.9(9) . . . . ?
C12A C13A C14A C15A 167.4(4) . . . . ?
Cl6A C13A C14A C15A -18.8(6) . . . . ?
N3A C14A C15A C16A -13.8(6) . . . . ?
C13A C14A C15A C16A 174.8(3) . . . . ?
N3A C14A C15A C33A 166.4(3) . . . . ?
C13A C14A C15A C33A -5.0(6) . . . . ?
C19A N4A C16A C15A -170.3(3) . . . . ?
Zn1 N4A C16A C15A 16.5(5) . . . . ?
C19A N4A C16A C17A 4.4(4) . . . . ?
Zn1 N4A C16A C17A -168.8(2) . . . . ?
C14A C15A C16A N4A -16.5(5) . . . . ?
C33A C15A C16A N4A 163.3(3) . . . . ?
C14A C15A C16A C17A 169.7(3) . . . . ?
C33A C15A C16A C17A -10.5(5) . . . . ?
O4A N7A C17A C18A 119.4(15) . . . . ?
O3A N7A C17A C18A -63.2(18) . . . . ?
O4A N7A C17A C16A -52(2) . . . . ?
O3A N7A C17A C16A 125.1(13) . . . . ?
N4A C16A C17A N7A 169.1(9) . . . . ?
C15A C16A C17A N7A -16.2(10) . . . . ?
N4A C16A C17A C18A -3.5(4) . . . . ?
C15A C16A C17A C18A 171.2(3) . . . . ?
N4A C16A C17A Cl7A 168.8(3) . . . . ?
C15A C16A C17A Cl7A -16.6(5) . . . . ?
O6A N8A C18A C17A -127.6(15) . . . . ?
O5A N8A C18A C17A 51(2) . . . . ?
O6A N8A C18A C19A 50(2) . . . . ?
O5A N8A C18A C19A -131.1(15) . . . . ?
N7A C17A C18A N8A 5.9(13) . . . . ?
C16A C17A C18A N8A 179.1(10) . . . . ?
N7A C17A C18A C19A -172.1(8) . . . . ?
C16A C17A C18A C19A 1.2(4) . . . . ?
Cl7A C17A C18A C19A -171.5(3) . . . . ?
C16A C17A C18A Cl8A 176.6(3) . . . . ?
Cl7A C17A C18A Cl8A 4.0(5) . . . . ?
C16A N4A C19A C20A 170.9(3) . . . . ?
Zn1 N4A C19A C20A -15.9(5) . . . . ?
C16A N4A C19A C18A -3.7(4) . . . . ?
Zn1 N4A C19A C18A 169.5(2) . . . . ?
N8A C18A C19A N4A -176.3(10) . . . . ?
C17A C18A C19A N4A 1.5(4) . . . . ?
Cl8A C18A C19A N4A -173.4(3) . . . . ?
N8A C18A C19A C20A 9.2(11) . . . . ?
C17A C18A C19A C20A -172.9(3) . . . . ?
Cl8A C18A C19A C20A 12.1(6) . . . . ?
N1A C1A C20A C19A 13.9(6) . . . . ?
C2A C1A C20A C19A -168.0(4) . . . . ?
N1A C1A C20A C39A -166.3(3) . . . . ?
C2A C1A C20A C39A 11.8(5) . . . . ?
N4A C19A C20A C1A 15.2(5) . . . . ?
C18A C19A C20A C1A -171.2(3) . . . . ?
N4A C19A C20A C39A -164.6(3) . . . . ?
C18A C19A C20A C39A 9.1(5) . . . . ?
C4A C5A C21A C22A -57.8(5) . . . . ?
C6A C5A C21A C22A 120.3(4) . . . . ?
C4A C5A C21A C26A 122.9(4) . . . . ?
C6A C5A C21A C26A -59.0(4) . . . . ?
C26A C21A C22A C23A 1.3(5) . . . . ?
C5A C21A C22A C23A -178.0(3) . . . . ?
C21A C22A C23A C24A 0.1(6) . . . . ?
C22A C23A C24A C25A -0.9(6) . . . . ?
C23A C24A C25A C26A 0.2(7) . . . . ?
C24A C25A C26A C21A 1.2(6) . . . . ?
C22A C21A C26A C25A -2.0(5) . . . . ?
C5A C21A C26A C25A 177.4(3) . . . . ?
C9A C10A C27A C32A -100.2(4) . . . . ?
C11A C10A C27A C32A 75.5(4) . . . . ?
C9A C10A C27A C28A 79.5(5) . . . . ?
C11A C10A C27A C28A -104.8(4) . . . . ?
C32A C27A C28A C29A -1.0(6) . . . . ?
C10A C27A C28A C29A 179.4(4) . . . . ?
C27A C28A C29A C30A 2.2(6) . . . . ?
C28A C29A C30A C31A -1.2(7) . . . . ?
C29A C30A C31A C32A -1.1(7) . . . . ?
C28A C27A C32A C31A -1.4(6) . . . . ?
C10A C27A C32A C31A 178.3(3) . . . . ?
C30A C31A C32A C27A 2.4(6) . . . . ?
C14A C15A C33A C38A 111.6(4) . . . . ?
C16A C15A C33A C38A -68.2(5) . . . . ?
C14A C15A C33A C34A -67.9(5) . . . . ?
C16A C15A C33A C34A 112.2(4) . . . . ?
C38A C33A C34A C35A 1.6(6) . . . . ?
C15A C33A C34A C35A -178.8(4) . . . . ?
C33A C34A C35A C36A -1.7(8) . . . . ?
C34A C35A C36A C37A 0.5(8) . . . . ?
C35A C36A C37A C38A 0.7(8) . . . . ?
C34A C33A C38A C37A -0.5(6) . . . . ?
C15A C33A C38A C37A 180.0(4) . . . . ?
C36A C37A C38A C33A -0.7(7) . . . . ?
C1A C20A C39A C40A -109.5(4) . . . . ?
C19A C20A C39A C40A 70.3(4) . . . . ?
C1A C20A C39A C44A 75.0(5) . . . . ?
C19A C20A C39A C44A -105.2(4) . . . . ?
C44A C39A C40A C41A -1.0(6) . . . . ?
C20A C39A C40A C41A -176.6(3) . . . . ?
C39A C40A C41A C42A 1.7(6) . . . . ?
C40A C41A C42A C43A -1.0(7) . . . . ?
C41A C42A C43A C44A -0.4(8) . . . . ?
C42A C43A C44A C39A 1.0(7) . . . . ?
C40A C39A C44A C43A -0.3(6) . . . . ?
C20A C39A C44A C43A 175.2(4) . . . . ?
C49A N5A C45A C46A 0.0 . . . . ?
Zn1 N5A C45A C46A -171.0(6) . . . . ?
N5A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A N5A 0.0 . . . . ?
C45A N5A C49A C48A 0.0 . . . . ?
Zn1 N5A C49A C48A 170.7(6) . . . . ?
C49C N5C C45C C46C 0.0 . . . . ?
Zn1 N5C C45C C46C -162.2(6) . . . . ?
N5C C45C C46C C47C 0.0 . . . . ?
C45C C46C C47C C48C 0.0 . . . . ?
C46C C47C C48C C49C 0.0 . . . . ?
C47C C48C C49C N5C 0.0 . . . . ?
C45C N5C C49C C48C 0.0 . . . . ?
Zn1 N5C C49C C48C 162.4(6) . . . . ?
C4B N1B C1B C20B 172.8(3) . . . . ?
Zn2 N1B C1B C20B -19.4(5) . . . . ?
C4B N1B C1B C2B -3.8(4) . . . . ?
Zn2 N1B C1B C2B 164.0(2) . . . . ?
O2B N6B C2B C3B 59.9(16) . . . . ?
O1B N6B C2B C3B -117.7(14) . . . . ?
O2B N6B C2B C1B -137.1(11) . . . . ?
O1B N6B C2B C1B 45(2) . . . . ?
N1B C1B C2B N6B -162.6(8) . . . . ?
C20B C1B C2B N6B 20.9(10) . . . . ?
N1B C1B C2B C3B 2.6(4) . . . . ?
C20B C1B C2B C3B -173.9(3) . . . . ?
N1B C1B C2B Cl1B -172.0(3) . . . . ?
C20B C1B C2B Cl1B 11.4(6) . . . . ?
O10B N10B C3B C2B -59(2) . . . . ?
O9B N10B C3B C2B 120.7(18) . . . . ?
O10B N10B C3B C4B 108.0(19) . . . . ?
O9B N10B C3B C4B -72(2) . . . . ?
N6B C2B C3B N10B -25.5(13) . . . . ?
C1B C2B C3B N10B 168.9(10) . . . . ?
N6B C2B C3B C4B 165.1(7) . . . . ?
C1B C2B C3B C4B -0.5(4) . . . . ?
Cl1B C2B C3B C4B 174.5(3) . . . . ?
C1B C2B C3B Cl2B -174.3(3) . . . . ?
Cl1B C2B C3B Cl2B 0.7(5) . . . . ?
C1B N1B C4B C5B -173.2(3) . . . . ?
Zn2 N1B C4B C5B 19.0(5) . . . . ?
C1B N1B C4B C3B 3.5(4) . . . . ?
Zn2 N1B C4B C3B -164.3(2) . . . . ?
N10B C3B C4B N1B -170.7(10) . . . . ?
C2B C3B C4B N1B -1.8(4) . . . . ?
Cl2B C3B C4B N1B 171.4(3) . . . . ?
N10B C3B C4B C5B 5.9(12) . . . . ?
C2B C3B C4B C5B 174.8(3) . . . . ?
Cl2B C3B C4B C5B -12.0(6) . . . . ?
N1B C4B C5B C6B -15.4(6) . . . . ?
C3B C4B C5B C6B 168.5(3) . . . . ?
N1B C4B C5B C21B 167.9(3) . . . . ?
C3B C4B C5B C21B -8.1(5) . . . . ?
C9B N2B C6B C5B -171.6(3) . . . . ?
Zn2 N2B C6B C5B 32.9(5) . . . . ?
C9B N2B C6B C7B 4.6(4) . . . . ?
Zn2 N2B C6B C7B -150.9(2) . . . . ?
C4B C5B C6B N2B -12.9(6) . . . . ?
C21B C5B C6B N2B 163.7(3) . . . . ?
C4B C5B C6B C7B 171.7(4) . . . . ?
C21B C5B C6B C7B -11.7(5) . . . . ?
O7B N9B C7B C8B 102.3(17) . . . . ?
O8B N9B C7B C8B -88.9(16) . . . . ?
O7B N9B C7B C6B -67(2) . . . . ?
O8B N9B C7B C6B 102.0(15) . . . . ?
N2B C6B C7B N9B 168.3(9) . . . . ?
C5B C6B C7B N9B -15.7(10) . . . . ?
N2B C6B C7B C8B -2.1(4) . . . . ?
C5B C6B C7B C8B 173.9(4) . . . . ?
N2B C6B C7B Cl3B 173.3(3) . . . . ?
C5B C6B C7B Cl3B -10.7(6) . . . . ?
N9B C7B C8B N12B -14.9(12) . . . . ?
C6B C7B C8B N12B 155.9(8) . . . . ?
N9B C7B C8B C9B -171.8(8) . . . . ?
C6B C7B C8B C9B -1.0(5) . . . . ?
Cl3B C7B C8B C9B -176.8(3) . . . . ?
C6B C7B C8B Cl4B 176.7(3) . . . . ?
Cl3B C7B C8B Cl4B 0.9(6) . . . . ?
O14B N12B C8B C7B -110.9(18) . . . . ?
O13B N12B C8B C7B 70(2) . . . . ?
O14B N12B C8B C9B 41(2) . . . . ?
O13B N12B C8B C9B -138.5(19) . . . . ?
C6B N2B C9B C10B 170.1(3) . . . . ?
Zn2 N2B C9B C10B -34.2(5) . . . . ?
C6B N2B C9B C8B -5.2(4) . . . . ?
Zn2 N2B C9B C8B 150.5(2) . . . . ?
C7B C8B C9B N2B 3.8(4) . . . . ?
N12B C8B C9B N2B -151.2(10) . . . . ?
Cl4B C8B C9B N2B -173.7(3) . . . . ?
C7B C8B C9B C10B -171.3(4) . . . . ?
N12B C8B C9B C10B 33.7(12) . . . . ?
Cl4B C8B C9B C10B 11.2(6) . . . . ?
N2B C9B C10B C11B 9.6(6) . . . . ?
C8B C9B C10B C11B -176.0(4) . . . . ?
N2B C9B C10B C27B -170.0(3) . . . . ?
C8B C9B C10B C27B 4.4(5) . . . . ?
C14B N3B C11B C10B 172.8(3) . . . . ?
Zn2 N3B C11B C10B -13.0(5) . . . . ?
C14B N3B C11B C12B -3.6(4) . . . . ?
Zn2 N3B C11B C12B 170.5(2) . . . . ?
C9B C10B C11B N3B 16.3(6) . . . . ?
C27B C10B C11B N3B -164.0(3) . . . . ?
C9B C10B C11B C12B -167.9(3) . . . . ?
C27B C10B C11B C12B 11.8(5) . . . . ?
O12B N11B C12B C13B 58(2) . . . . ?
O11B N11B C12B C13B -120.4(18) . . . . ?
O12B N11B C12B C11B -126.6(19) . . . . ?
O11B N11B C12B C11B 55(2) . . . . ?
N3B C11B C12B N11B -173.1(12) . . . . ?
C10B C11B C12B N11B 10.5(13) . . . . ?
N3B C11B C12B C13B 2.5(4) . . . . ?
C10B C11B C12B C13B -173.9(3) . . . . ?
N3B C11B C12B Cl5B -171.3(3) . . . . ?
C10B C11B C12B Cl5B 12.3(5) . . . . ?
O4B N7B C13B C12B 122.0(15) . . . . ?
O3B N7B C13B C12B -59.5(18) . . . . ?
O4B N7B C13B C14B -38(2) . . . . ?
O3B N7B C13B C14B 140.9(13) . . . . ?
N11B C12B C13B N7B 13.7(14) . . . . ?
C11B C12B C13B N7B -162.3(8) . . . . ?
N11B C12B C13B C14B 175.5(11) . . . . ?
C11B C12B C13B C14B -0.5(4) . . . . ?
Cl5B C12B C13B C14B 173.7(2) . . . . ?
C11B C12B C13B Cl6B 179.5(2) . . . . ?
Cl5B C12B C13B Cl6B -6.3(5) . . . . ?
C11B N3B C14B C15B -172.9(3) . . . . ?
Zn2 N3B C14B C15B 13.2(5) . . . . ?
C11B N3B C14B C13B 3.3(4) . . . . ?
Zn2 N3B C14B C13B -170.7(2) . . . . ?
N7B C13B C14B N3B 161.3(8) . . . . ?
C12B C13B C14B N3B -1.6(4) . . . . ?
Cl6B C13B C14B N3B 178.3(3) . . . . ?
N7B C13B C14B C15B -22.6(9) . . . . ?
C12B C13B C14B C15B 174.4(3) . . . . ?
Cl6B C13B C14B C15B -5.6(6) . . . . ?
N3B C14B C15B C16B -9.7(6) . . . . ?
C13B C14B C15B C16B 174.9(3) . . . . ?
N3B C14B C15B C33D 167.5(7) . . . . ?
C13B C14B C15B C33D -7.9(8) . . . . ?
N3B C14B C15B C33B 177.3(4) . . . . ?
C13B C14B C15B C33B 2.0(6) . . . . ?
C19B N4B C16B C15B -172.6(3) . . . . ?
Zn2 N4B C16B C15B 34.5(5) . . . . ?
C19B N4B C16B C17B 4.0(4) . . . . ?
Zn2 N4B C16B C17B -148.8(2) . . . . ?
C14B C15B C16B N4B -16.1(6) . . . . ?
C33D C15B C16B N4B 166.5(6) . . . . ?
C33B C15B C16B N4B 156.6(5) . . . . ?
C14B C15B C16B C17B 167.9(4) . . . . ?
C33D C15B C16B C17B -9.5(8) . . . . ?
C33B C15B C16B C17B -19.4(6) . . . . ?
N4B C16B C17B C18B -0.9(4) . . . . ?
C15B C16B C17B C18B 175.6(4) . . . . ?
N4B C16B C17B Cl7B 173.6(3) . . . . ?
C15B C16B C17B Cl7B -9.9(6) . . . . ?
O6B N8B C18B C17B -115.3(16) . . . . ?
O5B N8B C18B C17B 65(2) . . . . ?
O6B N8B C18B C19B 57(2) . . . . ?
O5B N8B C18B C19B -122.7(17) . . . . ?
C16B C17B C18B N8B 170.9(9) . . . . ?
Cl7B C17B C18B N8B -4.0(10) . . . . ?
C16B C17B C18B C19B -2.5(4) . . . . ?
Cl7B C17B C18B C19B -177.4(3) . . . . ?
C16B C17B C18B Cl8B 172.2(3) . . . . ?
Cl7B C17B C18B Cl8B -2.8(5) . . . . ?
C16B N4B C19B C20B 166.7(3) . . . . ?
Zn2 N4B C19B C20B -39.9(4) . . . . ?
C16B N4B C19B C18B -5.5(4) . . . . ?
Zn2 N4B C19B C18B 147.9(2) . . . . ?
N8B C18B C19B N4B -168.0(10) . . . . ?
C17B C18B C19B N4B 5.0(4) . . . . ?
Cl8B C18B C19B N4B -169.3(3) . . . . ?
N8B C18B C19B C20B 20.1(11) . . . . ?
C17B C18B C19B C20B -166.8(4) . . . . ?
Cl8B C18B C19B C20B 18.9(6) . . . . ?
N1B C1B C20B C19B 18.1(6) . . . . ?
C2B C1B C20B C19B -165.9(4) . . . . ?
N1B C1B C20B C39B -164.6(3) . . . . ?
C2B C1B C20B C39B 11.3(5) . . . . ?
N4B C19B C20B C1B 14.3(6) . . . . ?
C18B C19B C20B C1B -175.0(4) . . . . ?
N4B C19B C20B C39B -163.0(3) . . . . ?
C18B C19B C20B C39B 7.7(6) . . . . ?
C4B C5B C21B C26B 102.8(4) . . . . ?
C6B C5B C21B C26B -74.0(4) . . . . ?
C4B C5B C21B C22B -73.5(4) . . . . ?
C6B C5B C21B C22B 109.6(4) . . . . ?
C26B C21B C22B C23B 0.2(5) . . . . ?
C5B C21B C22B C23B 176.6(3) . . . . ?
C21B C22B C23B C24B -1.0(6) . . . . ?
C22B C23B C24B C25B 1.3(6) . . . . ?
C23B C24B C25B C26B -0.8(6) . . . . ?
C24B C25B C26B C21B 0.0(6) . . . . ?
C22B C21B C26B C25B 0.3(6) . . . . ?
C5B C21B C26B C25B -176.1(4) . . . . ?
C9B C10B C27B C32B -105.8(4) . . . . ?
C11B C10B C27B C32B 74.5(4) . . . . ?
C9B C10B C27B C28B 74.6(4) . . . . ?
C11B C10B C27B C28B -105.1(4) . . . . ?
C32B C27B C28B C29B -1.2(6) . . . . ?
C10B C27B C28B C29B 178.4(3) . . . . ?
C27B C28B C29B C30B 2.1(6) . . . . ?
C28B C29B C30B C31B -1.3(7) . . . . ?
C29B C30B C31B C32B -0.4(6) . . . . ?
C28B C27B C32B C31B -0.5(5) . . . . ?
C10B C27B C32B C31B 179.8(3) . . . . ?
C30B C31B C32B C27B 1.4(6) . . . . ?
C16B C15B C33B C34B 102.7(5) . . . . ?
C14B C15B C33B C34B -83.9(6) . . . . ?
C16B C15B C33B C38B -73.1(6) . . . . ?
C14B C15B C33B C38B 100.3(5) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C15B C33B C34B C35B -175.7(7) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C15B C33B C38B C37B 175.9(6) . . . . ?
C16B C15B C33D C34D 112.3(6) . . . . ?
C14B C15B C33D C34D -65.2(8) . . . . ?
C16B C15B C33D C38D -73.0(8) . . . . ?
C14B C15B C33D C38D 109.6(8) . . . . ?
C38D C33D C34D C35D 0.0 . . . . ?
C15B C33D C34D C35D 174.8(10) . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D C37D 0.0 . . . . ?
C35D C36D C37D C38D 0.0 . . . . ?
C36D C37D C38D C33D 0.0 . . . . ?
C34D C33D C38D C37D 0.0 . . . . ?
C15B C33D C38D C37D -174.7(10) . . . . ?
C1B C20B C39B C40B -115.0(4) . . . . ?
C19B C20B C39B C40B 62.4(5) . . . . ?
C1B C20B C39B C44B 64.9(5) . . . . ?
C19B C20B C39B C44B -117.7(4) . . . . ?
C44B C39B C40B C41B 0.0(7) . . . . ?
C20B C39B C40B C41B 179.9(4) . . . . ?
C39B C40B C41B C42B -0.9(8) . . . . ?
C40B C41B C42B C43B 1.3(9) . . . . ?
C41B C42B C43B C44B -0.9(9) . . . . ?
C42B C43B C44B C39B 0.0(7) . . . . ?
C40B C39B C44B C43B 0.5(6) . . . . ?
C20B C39B C44B C43B -179.5(4) . . . . ?
C49B N5B C45B C46B -1.5(5) . . . . ?
Zn2 N5B C45B C46B 176.3(3) . . . . ?
N5B C45B C46B C47B 0.6(6) . . . . ?
C45B C46B C47B C48B 0.9(7) . . . . ?
C46B C47B C48B C49B -1.5(7) . . . . ?
C45B N5B C49B C48B 0.8(6) . . . . ?
Zn2 N5B C49B C48B -176.9(3) . . . . ?
C47B C48B C49B N5B 0.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C46C H46B O2B 0.95 2.64 3.332(15) 130.4 3_766
C48C H48B Cl3A 0.95 2.91 3.547(10) 125.6 3_676
C48C H48B O7A 0.95 2.51 3.35(2) 147.5 3_676
C48B H48C O11A 0.95 2.55 3.247(15) 129.9 .
C49B H49C N2B 0.95 2.70 3.286(5) 120.8 .

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Choloroform and Hexane with few drops of pyridine'
