# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_sauve07_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc22b8wl
_database_code_depnum_ccdc_archive 'CCDC 1916509'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;Chemistry and Biochemistry of UCSD
United States of America
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'Zinc(II)  complex of di(phenylethynyl)azadipyrromethene'
_chemical_name_systematic        Zn(L1)2
_chemical_formula_moiety         'C120 H108 N6 Zn'
_chemical_formula_sum            'C120 H108 N6 Zn'
_chemical_formula_weight         1699.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.907(18)
_cell_length_b                   17.264(10)
_cell_length_c                   25.540(14)
_cell_angle_alpha                90
_cell_angle_beta                 138.456(6)
_cell_angle_gamma                90
_cell_volume                     9330(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.347
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0608 before and 0.0358 after correction. The Ratio of minimum to maximum transmission is 0.8417. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17638
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6637
_reflns_number_total             8010
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+28.5875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(C42')=Sof(C43')=Sof(H43')=Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=
 Sof(C46')=Sof(H46')=Sof(C47')=Sof(H47')=1-FVAR(1)
 Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=FVAR(1)
 Fixed Sof: H29C(0.5) H29D(0.5) H29A(0.5) H29B(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) C30'(0.5) H30C(0.5) H30D(0.5) H31A(0.5) H31B(0.5) H31C(0.5)
 H31D(0.5) H31E(0.5) H31F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29C,H29D), C29(H29A,
 H29B), C30(H30A,H30B), C30'(H30C,H30D), C55(H55A,H55B), C56(H56A,H56B),
 C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C43'(H43'), C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47'), C50(H50),
  C51(H51), C53(H53), C54(H54)
3.c Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C46,C47), C42'(C43',C44',C45',C46',C47')
3.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C31(H31D,H31E,H31F), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.47916(2) 0.750000 0.02327(13) Uani 1 2 d S T P . .
N1 N 0.57061(10) 0.53524(12) 0.78227(13) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.58154(10) 0.44452(13) 0.71939(13) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.48901(10) 0.40222(12) 0.68194(12) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.59725(12) 0.50694(15) 0.76084(15) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.53524(12) 0.39535(15) 0.68645(15) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.64589(12) 0.55939(15) 0.78895(15) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.68698(12) 0.54680(16) 0.78167(15) 0.0254(6) Uani 1 1 d . . . . .
C5 C 0.70759(13) 0.47224(17) 0.78813(17) 0.0316(6) Uani 1 1 d . . . . .
H5 H 0.695110 0.429579 0.797553 0.038 Uiso 1 1 calc R . . . .
C6 C 0.74587(14) 0.45995(18) 0.78098(18) 0.0361(7) Uani 1 1 d . . . . .
H6 H 0.759509 0.408972 0.785455 0.043 Uiso 1 1 calc R . . . .
C7 C 0.76445(13) 0.52150(19) 0.76733(17) 0.0348(7) Uani 1 1 d . . . . .
H7 H 0.790457 0.512920 0.761884 0.042 Uiso 1 1 calc R . . . .
C8 C 0.74496(13) 0.59549(18) 0.76166(16) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.758002 0.637833 0.752700 0.038 Uiso 1 1 calc R . . . .
C9 C 0.70682(12) 0.60877(17) 0.76883(15) 0.0280(6) Uani 1 1 d . . . . .
H9 H 0.693959 0.660052 0.765064 0.034 Uiso 1 1 calc R . . . .
C10 C 0.64503(12) 0.62093(15) 0.82318(15) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.68336(12) 0.68871(16) 0.85804(16) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.71293(13) 0.74764(16) 0.88343(16) 0.0270(6) Uani 1 1 d . . . . .
C13 C 0.74229(12) 0.82251(16) 0.90901(15) 0.0266(6) Uani 1 1 d . . . . .
C14 C 0.74593(14) 0.86780(17) 0.95748(17) 0.0336(7) Uani 1 1 d . . . . .
H14 H 0.732206 0.847412 0.977279 0.040 Uiso 1 1 calc R . . . .
C15 C 0.76942(16) 0.94218(18) 0.97673(19) 0.0397(7) Uani 1 1 d . . . . .
H15 H 0.771786 0.972780 1.009794 0.048 Uiso 1 1 calc R . . . .
C16 C 0.78947(15) 0.97254(18) 0.94851(18) 0.0376(7) Uani 1 1 d . . . . .
H16 H 0.804811 1.024204 0.961300 0.045 Uiso 1 1 calc R . . . .
C17 C 0.78732(14) 0.92836(18) 0.90199(18) 0.0349(7) Uani 1 1 d . . . . .
H17 H 0.801840 0.949157 0.883299 0.042 Uiso 1 1 calc R . . . .
C18 C 0.76416(13) 0.85385(17) 0.88226(17) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.763018 0.823450 0.850203 0.039 Uiso 1 1 calc R . . . .
C19 C 0.59837(12) 0.60299(15) 0.81893(15) 0.0238(6) Uani 1 1 d . . . . .
C20 C 0.58080(12) 0.64861(16) 0.84863(16) 0.0265(6) Uani 1 1 d . . . . .
C21 C 0.57756(13) 0.72912(17) 0.84304(17) 0.0315(6) Uani 1 1 d . . . . .
H21 H 0.590683 0.755233 0.824427 0.038 Uiso 1 1 calc R . . . .
C22 C 0.55534(14) 0.77115(18) 0.86448(18) 0.0354(7) Uani 1 1 d . . . . .
H22 H 0.553643 0.826021 0.860492 0.042 Uiso 1 1 calc R . . . .
C23 C 0.53556(14) 0.73569(18) 0.89148(17) 0.0338(7) Uani 1 1 d . . . . .
C24 C 0.54076(14) 0.65528(18) 0.89970(17) 0.0341(7) Uani 1 1 d . . . . .
H24 H 0.529121 0.629654 0.920287 0.041 Uiso 1 1 calc R . . . .
C25 C 0.56269(13) 0.61246(17) 0.87817(17) 0.0307(6) Uani 1 1 d . . . . .
H25 H 0.565450 0.557701 0.883588 0.037 Uiso 1 1 calc R . . . .
C26 C 0.50603(15) 0.7824(2) 0.90757(19) 0.0416(8) Uani 1 1 d . . . . .
H26A H 0.514597 0.756608 0.949454 0.050 Uiso 1 1 calc R . . . .
H26B H 0.525795 0.834394 0.927099 0.050 Uiso 1 1 calc R . . . .
C27 C 0.43546(17) 0.7913(3) 0.8347(2) 0.0728(14) Uani 1 1 d . . . . .
H27A H 0.415359 0.739972 0.820347 0.087 Uiso 1 1 calc R . . . .
H27B H 0.426929 0.808843 0.790486 0.087 Uiso 1 1 calc R . . . .
C28 C 0.40473(18) 0.8482(3) 0.8440(2) 0.0702(14) Uani 1 1 d . . . . .
H28A H 0.358408 0.846767 0.795329 0.084 Uiso 1 1 calc R . . . .
H28B H 0.413268 0.830563 0.888148 0.084 Uiso 1 1 calc R . . . .
C29 C 0.4265(3) 0.9302(3) 0.8592(4) 0.103(2) Uani 1 1 d . . . . .
H29C H 0.473055 0.935388 0.904970 0.123 Uiso 0.5 1 calc R . . A 2
H29D H 0.405833 0.965437 0.865151 0.123 Uiso 0.5 1 calc R . . A 2
H29A H 0.463230 0.932114 0.917526 0.123 Uiso 0.5 1 calc R . . B 1
H29B H 0.392797 0.959461 0.845803 0.123 Uiso 0.5 1 calc R . . B 1
C30 C 0.4462(3) 0.9856(4) 0.8338(5) 0.0531(18) Uani 0.5 1 d . . . C 1
H30A H 0.470476 1.029004 0.871908 0.064 Uiso 0.5 1 calc R . . C 1
H30B H 0.474374 0.957850 0.835584 0.064 Uiso 0.5 1 calc R . . C 1
C30' C 0.3987(4) 0.9412(4) 0.7709(4) 0.0500(17) Uani 0.5 1 d . . . C 2
H30C H 0.428074 0.916687 0.773122 0.060 Uiso 0.5 1 calc R . . C 2
H30D H 0.356885 0.916068 0.728334 0.060 Uiso 0.5 1 calc R . . C 2
C31 C 0.3939(3) 1.0163(3) 0.7565(3) 0.0955(18) Uani 1 1 d . . . . .
H31A H 0.364344 0.974358 0.720406 0.143 Uiso 0.5 1 calc GR . . C 1
H31B H 0.409028 1.040177 0.738185 0.143 Uiso 0.5 1 calc GR . . C 1
H31C H 0.372309 1.055304 0.757667 0.143 Uiso 0.5 1 calc GR . . C 1
H31D H 0.356115 1.036917 0.738437 0.143 Uiso 0.5 1 calc GR . . C 2
H31E H 0.390511 1.024326 0.715447 0.143 Uiso 0.5 1 calc GR . . C 2
H31F H 0.431421 1.043072 0.804854 0.143 Uiso 0.5 1 calc GR . . C 2
C32 C 0.52949(12) 0.32181(15) 0.65543(14) 0.0237(6) Uani 1 1 d . . . . .
C33 C 0.56623(12) 0.29416(16) 0.64503(15) 0.0257(6) Uani 1 1 d . . . . .
C34 C 0.58744(13) 0.34501(17) 0.62604(16) 0.0292(6) Uani 1 1 d . . . . .
H34 H 0.579289 0.398921 0.621616 0.035 Uiso 1 1 calc R . . . .
C35 C 0.62016(14) 0.31748(19) 0.61367(18) 0.0372(7) Uani 1 1 d . . . . .
H35 H 0.634207 0.352584 0.600633 0.045 Uiso 1 1 calc R . . . .
C36 C 0.63257(15) 0.2394(2) 0.6201(2) 0.0421(8) Uani 1 1 d . . . . .
H36 H 0.655116 0.220834 0.611587 0.051 Uiso 1 1 calc R . . . .
C37 C 0.61205(15) 0.18846(19) 0.6390(2) 0.0420(8) Uani 1 1 d . . . . .
H37 H 0.620561 0.134670 0.643502 0.050 Uiso 1 1 calc R . . . .
C38 C 0.57931(13) 0.21526(17) 0.65131(17) 0.0321(7) Uani 1 1 d . . . . .
H38 H 0.565422 0.179665 0.664257 0.038 Uiso 1 1 calc R . . . .
C39 C 0.48112(12) 0.28278(15) 0.63642(15) 0.0236(6) Uani 1 1 d . . . . .
C40 C 0.45580(12) 0.20867(17) 0.60274(16) 0.0264(6) Uani 1 1 d . . . . .
C41 C 0.43257(13) 0.14553(17) 0.57524(17) 0.0298(6) Uani 1 1 d . . . . .
C42 C 0.4057(3) 0.0718(2) 0.5390(3) 0.030(2) Uani 0.524(14) 1 d . . . D 1
C43 C 0.3682(3) 0.0381(3) 0.5423(6) 0.049(2) Uani 0.524(14) 1 d G . . D 1
H43 H 0.359892 0.065187 0.566178 0.059 Uiso 0.524(14) 1 calc R . . D 1
C44 C 0.3428(3) -0.0352(3) 0.5107(7) 0.062(4) Uani 0.524(14) 1 d G . . D 1
H44 H 0.317161 -0.058276 0.512961 0.075 Uiso 0.524(14) 1 calc R . . D 1
C45 C 0.3550(3) -0.0749(3) 0.4758(5) 0.056(3) Uani 0.524(14) 1 d G . . D 1
H45 H 0.337619 -0.124994 0.454161 0.067 Uiso 0.524(14) 1 calc R . . D 1
C46 C 0.3925(5) -0.0412(3) 0.4724(3) 0.058(3) Uani 0.524(14) 1 d G . . D 1
H46 H 0.400810 -0.068251 0.448578 0.070 Uiso 0.524(14) 1 calc R . . D 1
C47 C 0.4179(4) 0.0322(3) 0.5041(4) 0.044(2) Uani 0.524(14) 1 d G . . D 1
H47 H 0.443542 0.055213 0.501795 0.053 Uiso 0.524(14) 1 calc R . . D 1
C42' C 0.4042(3) 0.0688(3) 0.5530(4) 0.029(2) Uani 0.476(14) 1 d . . . D 2
C43' C 0.3928(5) 0.0337(3) 0.5904(7) 0.045(3) Uani 0.476(14) 1 d G . . D 2
H43' H 0.403914 0.059599 0.632253 0.054 Uiso 0.476(14) 1 calc R . . D 2
C44' C 0.3651(5) -0.0393(3) 0.5665(7) 0.053(3) Uani 0.476(14) 1 d G . . D 2
H44' H 0.357325 -0.063227 0.592003 0.064 Uiso 0.476(14) 1 calc R . . D 2
C45' C 0.3489(3) -0.0771(3) 0.5052(5) 0.048(3) Uani 0.476(14) 1 d G . . D 2
H45' H 0.329983 -0.127012 0.488836 0.057 Uiso 0.476(14) 1 calc R . . D 2
C46' C 0.3603(4) -0.0421(3) 0.4678(3) 0.049(4) Uani 0.476(14) 1 d G . . D 2
H46' H 0.349229 -0.067970 0.425918 0.059 Uiso 0.476(14) 1 calc R . . D 2
C47' C 0.3880(4) 0.0309(3) 0.4917(3) 0.041(3) Uani 0.476(14) 1 d G . . D 2
H47' H 0.395819 0.054857 0.466167 0.049 Uiso 0.476(14) 1 calc R . . D 2
C48 C 0.45711(12) 0.33540(15) 0.65304(14) 0.0227(6) Uani 1 1 d . . . . .
C49 C 0.40313(12) 0.32110(15) 0.63736(15) 0.0230(6) Uani 1 1 d . . . . .
C50 C 0.35836(12) 0.37843(16) 0.60505(15) 0.0246(6) Uani 1 1 d . . . . .
H50 H 0.364006 0.428516 0.595651 0.030 Uiso 1 1 calc R . . . .
C51 C 0.30586(13) 0.36362(17) 0.58645(16) 0.0288(6) Uani 1 1 d . . . . .
H51 H 0.275992 0.403721 0.564573 0.035 Uiso 1 1 calc R . . . .
C52 C 0.29597(13) 0.29077(18) 0.59926(17) 0.0327(7) Uani 1 1 d . . . . .
C53 C 0.34173(14) 0.23414(17) 0.63408(17) 0.0321(6) Uani 1 1 d . . . . .
H53 H 0.336715 0.184752 0.645256 0.039 Uiso 1 1 calc R . . . .
C54 C 0.39440(12) 0.24838(16) 0.65273(16) 0.0259(6) Uani 1 1 d . . . . .
H54 H 0.424877 0.208690 0.676094 0.031 Uiso 1 1 calc R . . . .
C55 C 0.23672(14) 0.2732(2) 0.57503(19) 0.0391(7) Uani 1 1 d . . . . .
H55A H 0.207715 0.318031 0.545470 0.047 Uiso 1 1 calc R . . . .
H55B H 0.215172 0.228048 0.538981 0.047 Uiso 1 1 calc R . . . .
C56 C 0.24936(14) 0.25606(18) 0.64394(18) 0.0352(7) Uani 1 1 d . . . . .
H56A H 0.273284 0.299743 0.681732 0.042 Uiso 1 1 calc R . . . .
H56B H 0.276044 0.209120 0.671477 0.042 Uiso 1 1 calc R . . . .
C57 C 0.18863(14) 0.24341(18) 0.61903(19) 0.0365(7) Uani 1 1 d . . . . .
H57A H 0.199383 0.245210 0.666789 0.044 Uiso 1 1 calc R . . . .
H57B H 0.159273 0.286761 0.584362 0.044 Uiso 1 1 calc R . . . .
C58 C 0.15461(14) 0.1676(2) 0.57605(17) 0.0371(7) Uani 1 1 d . . . . .
H58A H 0.185154 0.124498 0.608083 0.045 Uiso 1 1 calc R . . . .
H58B H 0.139540 0.168228 0.525260 0.045 Uiso 1 1 calc R . . . .
C59 C 0.09797(14) 0.15189(19) 0.55941(18) 0.0375(7) Uani 1 1 d . . . . .
H59A H 0.110941 0.161558 0.608199 0.045 Uiso 1 1 calc R . . . .
H59B H 0.063642 0.188721 0.518718 0.045 Uiso 1 1 calc R . . . .
C60 C 0.07291(17) 0.0706(2) 0.5317(2) 0.0579(10) Uani 1 1 d . . . . .
H60A H 0.058065 0.061329 0.481967 0.087 Uiso 1 1 calc GR . . . .
H60B H 0.037731 0.063730 0.523285 0.087 Uiso 1 1 calc GR . . . .
H60C H 0.106606 0.033705 0.571627 0.087 Uiso 1 1 calc GR . . . .


_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 N1 1.978(2) 2_656 ?
Zn1 N1 1.978(2) . ?
Zn1 N3 1.999(2) . ?
Zn1 N3 1.999(2) 2_656 ?
N1 C1 1.399(3) . ?
N1 C19 1.337(3) . ?
N2 C1 1.319(3) . ?
N2 C2 1.323(3) . ?
N3 C2 1.396(3) . ?
N3 C48 1.337(3) . ?
C1 C3 1.441(4) . ?
C2 C32 1.434(4) . ?
C3 C4 1.472(4) . ?
C3 C10 1.389(4) . ?
C4 C5 1.398(4) . ?
C4 C9 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(4) . ?
C10 C19 1.443(4) . ?
C11 C12 1.196(4) . ?
C12 C13 1.435(4) . ?
C13 C14 1.394(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.465(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 C24 1.395(4) . ?
C23 C26 1.513(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.511(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.494(7) . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(9) . ?
C29 C30' 1.707(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.425(9) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C30' C31 1.324(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C32 C33 1.462(4) . ?
C32 C39 1.396(4) . ?
C33 C34 1.398(4) . ?
C33 C38 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.410(4) . ?
C39 C48 1.442(4) . ?
C40 C41 1.205(4) . ?
C41 C42 1.423(5) . ?
C41 C42' 1.458(5) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C42' C43' 1.3900 . ?
C42' C47' 1.3900 . ?
C43' H43' 0.9500 . ?
C43' C44' 1.3900 . ?
C44' H44' 0.9500 . ?
C44' C45' 1.3900 . ?
C45' H45' 0.9500 . ?
C45' C46' 1.3900 . ?
C46' H46' 0.9500 . ?
C46' C47' 1.3900 . ?
C47' H47' 0.9500 . ?
C48 C49 1.468(4) . ?
C49 C50 1.392(4) . ?
C49 C54 1.404(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(4) . ?
C52 C53 1.391(4) . ?
C52 C55 1.516(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(4) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.512(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.537(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.520(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.540(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.505(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
N1 Zn1 N1 121.39(13) 2_656 . ?
N1 Zn1 N3 124.00(9) . 2_656 ?
N1 Zn1 N3 95.23(9) 2_656 2_656 ?
N1 Zn1 N3 95.24(9) . . ?
N1 Zn1 N3 123.99(9) 2_656 . ?
N3 Zn1 N3 96.73(13) . 2_656 ?
C1 N1 Zn1 120.14(17) . . ?
C19 N1 Zn1 132.13(18) . . ?
C19 N1 C1 107.5(2) . . ?
C1 N2 C2 127.4(2) . . ?
C2 N3 Zn1 119.86(17) . . ?
C48 N3 Zn1 128.24(18) . . ?
C48 N3 C2 107.0(2) . . ?
N1 C1 C3 109.2(2) . . ?
N2 C1 N1 128.5(2) . . ?
N2 C1 C3 122.3(2) . . ?
N2 C2 N3 127.3(2) . . ?
N2 C2 C32 122.7(2) . . ?
N3 C2 C32 109.8(2) . . ?
C1 C3 C4 125.0(2) . . ?
C10 C3 C1 105.8(2) . . ?
C10 C3 C4 129.2(2) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 C9 118.4(3) . . ?
C9 C4 C3 121.2(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 119.9 . . ?
C8 C9 C4 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C3 C10 C11 127.5(3) . . ?
C3 C10 C19 107.1(2) . . ?
C11 C10 C19 125.3(2) . . ?
C12 C11 C10 176.4(3) . . ?
C11 C12 C13 174.0(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 C18 118.4(3) . . ?
C18 C13 C12 121.3(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
N1 C19 C10 110.2(2) . . ?
N1 C19 C20 121.5(2) . . ?
C10 C19 C20 128.2(2) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 C25 118.2(3) . . ?
C25 C20 C19 120.9(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C26 120.7(3) . . ?
C24 C23 C26 121.2(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C23 C26 H26A 109.2 . . ?
C23 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C23 112.1(3) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.3(3) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C29 C28 C27 114.9(4) . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C28 C29 H29C 112.8 . . ?
C28 C29 H29D 112.8 . . ?
C28 C29 H29A 102.7 . . ?
C28 C29 H29B 102.7 . . ?
C28 C29 C30 137.8(5) . . ?
C28 C29 C30' 94.7(5) . . ?
H29C C29 H29D 110.3 . . ?
H29A C29 H29B 105.0 . . ?
C30 C29 H29A 102.7 . . ?
C30 C29 H29B 102.7 . . ?
C30' C29 H29C 112.8 . . ?
C30' C29 H29D 112.8 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 113.2(6) . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C29 C30' H30C 110.0 . . ?
C29 C30' H30D 110.0 . . ?
H30C C30' H30D 108.4 . . ?
C31 C30' C29 108.3(5) . . ?
C31 C30' H30C 110.0 . . ?
C31 C30' H30D 110.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C30' C31 H31D 109.5 . . ?
C30' C31 H31E 109.5 . . ?
C30' C31 H31F 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C2 C32 C33 126.9(2) . . ?
C39 C32 C2 105.7(2) . . ?
C39 C32 C33 127.4(2) . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 C38 118.1(3) . . ?
C38 C33 C32 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(3) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C32 C39 C40 129.0(2) . . ?
C32 C39 C48 106.6(2) . . ?
C40 C39 C48 124.3(2) . . ?
C41 C40 C39 176.3(3) . . ?
C40 C41 C42 175.5(4) . . ?
C40 C41 C42' 168.7(4) . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 C47 120.0 . . ?
C47 C42 C41 122.5(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47 120.0 . . ?
C43' C42' C41 122.2(4) . . ?
C43' C42' C47' 120.0 . . ?
C47' C42' C41 117.8(4) . . ?
C42' C43' H43' 120.0 . . ?
C42' C43' C44' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C45' C44' H44' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45' 120.0 . . ?
C45' C46' H46' 120.0 . . ?
C45' C46' C47' 120.0 . . ?
C47' C46' H46' 120.0 . . ?
C42' C47' H47' 120.0 . . ?
C46' C47' C42' 120.0 . . ?
C46' C47' H47' 120.0 . . ?
N3 C48 C39 110.7(2) . . ?
N3 C48 C49 123.3(2) . . ?
C39 C48 C49 126.0(2) . . ?
C50 C49 C48 121.1(2) . . ?
C50 C49 C54 118.1(2) . . ?
C54 C49 C48 120.8(2) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 121.1(3) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C55 121.1(3) . . ?
C53 C52 C51 118.1(3) . . ?
C53 C52 C55 120.8(3) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.4(3) . . ?
C53 C54 H54 119.8 . . ?
C52 C55 H55A 108.9 . . ?
C52 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C56 C55 C52 113.5(3) . . ?
C56 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
C55 C56 C57 113.0(2) . . ?
H56A C56 H56B 107.8 . . ?
C57 C56 H56A 109.0 . . ?
C57 C56 H56B 109.0 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 C56 114.8(3) . . ?
C58 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C57 C58 C59 114.0(3) . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 C58 113.3(3) . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and acetonitrile'
####################################################################### 
# 
# 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_sauve10r_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc22b8xm
_database_code_depnum_ccdc_archive 'CCDC 1916510'
loop_
_audit_author_name
_audit_author_address
'Arnold Rheingold'
;Chemistry and Biochemistry of UCSD
United States of America
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'zinc(II) complex of di(naphthylethynyl)azadipyrromethene'
_chemical_name_systematic        Zn(L2)2
_chemical_formula_moiety         'C136 H116 N6 Zn, C H2 Cl2'
_chemical_formula_sum            'C137 H118 Cl2 N6 Zn'
_chemical_formula_weight         1984.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.784(9)
_cell_length_b                   19.232(11)
_cell_length_c                   19.802(11)
_cell_angle_alpha                73.986(7)
_cell_angle_beta                 89.616(6)
_cell_angle_gamma                68.125(7)
_cell_volume                     5331(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.782
_cell_measurement_theta_min      6.55
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0871 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.7606. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87310
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.923
_diffrn_reflns_theta_min         1.076
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15764
_reflns_number_total             20198
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.955
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1319
_refine_ls_number_reflns         20198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+25.9831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C96(H96A,H96B), C29(H29A,H29B), C98(H98A,H98B), C28(H28A,
 H28B), C62(H62A,H62B), C30(H30A,H30B), C129(H12A,H12B), C63(H63A,H63B),
 C130(H13A,H13B), C138(H13L,H13M), C64(H64A,H64B), C99(H99A,H99B), C131(H13C,
 H13D), C32(H32A,H32B), C100(H10A,H10B), C31(H31A,H31B), C132(H13E,H13F),
 C65(H65A,H65B), C66(H66A,H66B), C133(H13J,H13K)
2.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C27(H27), C92(H92), C94(H94), C91(H91), C13(H13), C58(H58),
 C81(H81), C26(H26), C124(H124), C95(H95), C128(H128), C125(H125), C50(H50),
 C61(H61), C127(H127), C84(H84), C37(H37), C24(H24), C23(H23), C105(H105),
 C47(H47), C86(H86), C41(H41), C88(H88), C57(H57), C109(H109), C120(H120),
 C14(H14), C75(H75), C71(H71), C121(H121), C15(H15), C4(H4), C20(H20), C52(H52),
  C74(H74), C7(H7), C115(H115), C53(H53), C122(H122), C72(H72), C108(H108),
 C38(H38), C40(H40), C6(H6), C17(H17), C19(H19), C54(H54), C39(H39), C5(H5),
 C8(H8), C116(H116), C83(H83), C82(H82), C118(H118), C106(H106), C107(H107),
 C73(H73), C87(H87), C48(H48), C18(H18), C49(H49), C117(H117)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C67(H67A,H67B,H67C), C134(H13G,H13H,H13I), C101(H10C,
 H10D,H10E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25920(3) 0.49600(3) 0.25819(3) 0.02118(15) Uani 1 1 d . . . . .
Cl2 Cl -0.18011(11) 0.39039(11) 0.20969(8) 0.0556(4) Uani 1 1 d . . . . .
Cl1 Cl -0.26596(14) 0.51609(13) 0.27350(11) 0.0718(5) Uani 1 1 d . . . . .
N1 N 0.1548(2) 0.5677(2) 0.29502(19) 0.0219(8) Uani 1 1 d . . . . .
N4 N 0.3771(2) 0.4126(2) 0.31123(19) 0.0212(7) Uani 1 1 d . . . . .
N3 N 0.2956(2) 0.5828(2) 0.20103(19) 0.0208(7) Uani 1 1 d . . . . .
N6 N 0.2242(2) 0.4234(2) 0.21876(18) 0.0210(7) Uani 1 1 d . . . . .
N5 N 0.3622(2) 0.3065(2) 0.27282(19) 0.0226(8) Uani 1 1 d . . . . .
N2 N 0.1785(2) 0.6885(2) 0.23591(19) 0.0232(8) Uani 1 1 d . . . . .
C34 C 0.2807(3) 0.3435(3) 0.2355(2) 0.0218(9) Uani 1 1 d . . . . .
C55 C 0.1457(3) 0.4333(3) 0.1844(2) 0.0210(9) Uani 1 1 d . . . . .
C35 C 0.2350(3) 0.3031(3) 0.2072(2) 0.0228(9) Uani 1 1 d . . . . .
C89 C 0.0847(3) 0.5547(3) 0.3275(2) 0.0224(9) Uani 1 1 d . . . . .
C1 C 0.4085(3) 0.3368(2) 0.3056(2) 0.0202(8) Uani 1 1 d . . . . .
C77 C -0.0668(3) 0.6346(3) 0.3650(2) 0.0241(9) Uani 1 1 d . . . . .
C2 C 0.5027(3) 0.2938(3) 0.3359(2) 0.0228(9) Uani 1 1 d . . . . .
C76 C 0.0146(3) 0.6274(3) 0.3309(2) 0.0225(9) Uani 1 1 d . . . . .
C60 C 0.0080(3) 0.6519(3) 0.1320(2) 0.0265(10) Uani 1 1 d . . . . .
H60 H 0.018875 0.699053 0.119342 0.032 Uiso 1 1 calc R . . . .
C56 C 0.0679(3) 0.5095(3) 0.1622(2) 0.0225(9) Uani 1 1 d . . . . .
C27 C 0.3600(3) 0.5432(3) 0.3741(2) 0.0266(10) Uani 1 1 d . . . . .
H27 H 0.312092 0.525005 0.386783 0.032 Uiso 1 1 calc R . . . .
C85 C -0.3481(3) 0.7290(3) 0.4812(2) 0.0256(9) Uani 1 1 d . . . . .
C92 C 0.0059(3) 0.3865(3) 0.3548(2) 0.0281(10) Uani 1 1 d . . . . .
H92 H -0.049649 0.379207 0.349157 0.034 Uiso 1 1 calc R . . . .
C110 C 0.3824(3) 0.6527(3) 0.1506(2) 0.0225(9) Uani 1 1 d . . . . .
C46 C -0.0462(3) 0.2784(3) 0.0404(2) 0.0248(9) Uani 1 1 d . . . . .
C90 C 0.0841(3) 0.4747(3) 0.3516(2) 0.0230(9) Uani 1 1 d . . . . .
C102 C 0.2530(3) 0.6595(2) 0.2045(2) 0.0206(9) Uani 1 1 d . . . . .
C70 C -0.0004(3) 0.7719(3) 0.2893(2) 0.0252(9) Uani 1 1 d . . . . .
C94 C 0.1683(3) 0.3336(3) 0.3853(2) 0.0254(9) Uani 1 1 d . . . . .
H94 H 0.225078 0.289904 0.400304 0.030 Uiso 1 1 calc R . . . .
C68 C 0.1326(3) 0.6487(3) 0.2748(2) 0.0225(9) Uani 1 1 d . . . . .
C43 C 0.0791(3) 0.3511(3) 0.1369(2) 0.0244(9) Uani 1 1 d . . . . .
C91 C 0.0027(3) 0.4626(3) 0.3436(2) 0.0272(10) Uani 1 1 d . . . . .
H91 H -0.054536 0.506126 0.330587 0.033 Uiso 1 1 calc R . . . .
C42 C 0.1488(3) 0.3595(3) 0.1765(2) 0.0236(9) Uani 1 1 d . . . . .
C80 C -0.2653(3) 0.7209(3) 0.4482(2) 0.0251(9) Uani 1 1 d . . . . .
C113 C 0.5956(3) 0.6841(3) 0.0472(2) 0.0283(10) Uani 1 1 d . . . . .
C136 C 0.5275(3) 0.3476(3) 0.3587(2) 0.0237(9) Uani 1 1 d . . . . .
C123 C 0.4330(3) 0.5062(3) 0.1533(2) 0.0238(9) Uani 1 1 d . . . . .
C13 C 0.7790(3) 0.3824(3) 0.4692(2) 0.0293(10) Uani 1 1 d . . . . .
H13 H 0.730073 0.432252 0.452367 0.035 Uiso 1 1 calc R . . . .
C58 C -0.0957(3) 0.5842(3) 0.1557(2) 0.0296(10) Uani 1 1 d . . . . .
H58 H -0.156239 0.585216 0.158921 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4192(3) 0.6467(3) 0.3585(3) 0.0279(10) Uani 1 1 d . . . . .
C36 C 0.2725(3) 0.2192(3) 0.2126(2) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.8416(3) 0.2402(3) 0.4873(2) 0.0284(10) Uani 1 1 d . . . . .
C44 C 0.0196(3) 0.3468(3) 0.1026(2) 0.0271(10) Uani 1 1 d . . . . .
C81 C -0.2302(3) 0.7808(3) 0.4405(2) 0.0267(10) Uani 1 1 d . . . . .
H81 H -0.174982 0.775950 0.419229 0.032 Uiso 1 1 calc R . . . .
C78 C -0.1368(3) 0.6425(3) 0.3926(2) 0.0265(10) Uani 1 1 d . . . . .
C111 C 0.4552(3) 0.6675(3) 0.1140(2) 0.0267(10) Uani 1 1 d . . . . .
C10 C 0.6123(3) 0.3345(3) 0.3953(2) 0.0238(9) Uani 1 1 d . . . . .
C26 C 0.3495(3) 0.6178(3) 0.3766(2) 0.0271(10) Uani 1 1 d . . . . .
H26 H 0.294465 0.649615 0.390758 0.033 Uiso 1 1 calc R . . . .
C124 C 0.5294(3) 0.4845(3) 0.1573(3) 0.0277(10) Uani 1 1 d . . . . .
H124 H 0.556525 0.515011 0.172328 0.033 Uiso 1 1 calc R . . . .
C11 C 0.6832(3) 0.3245(3) 0.4269(2) 0.0261(10) Uani 1 1 d . . . . .
C95 C 0.1662(3) 0.4087(3) 0.3749(2) 0.0239(9) Uani 1 1 d . . . . .
H95 H 0.221301 0.415370 0.383852 0.029 Uiso 1 1 calc R . . . .
C69 C 0.0461(3) 0.6872(3) 0.2991(2) 0.0235(9) Uani 1 1 d . . . . .
C128 C 0.3960(3) 0.4586(3) 0.1314(2) 0.0257(9) Uani 1 1 d . . . . .
H128 H 0.331511 0.472077 0.128714 0.031 Uiso 1 1 calc R . . . .
C22 C 0.4399(3) 0.4949(3) 0.3533(2) 0.0226(9) Uani 1 1 d . . . . .
C125 C 0.5839(3) 0.4184(3) 0.1392(3) 0.0318(11) Uani 1 1 d . . . . .
H125 H 0.648544 0.403969 0.142786 0.038 Uiso 1 1 calc R . . . .
C59 C -0.0824(3) 0.6551(3) 0.1399(2) 0.0281(10) Uani 1 1 d . . . . .
C103 C 0.3055(3) 0.7056(3) 0.1713(2) 0.0241(9) Uani 1 1 d . . . . .
C51 C -0.1252(3) 0.2787(3) 0.0041(2) 0.0290(10) Uani 1 1 d . . . . .
C50 C -0.1160(4) 0.2125(3) -0.0182(3) 0.0377(12) Uani 1 1 d . . . . .
H50 H -0.167730 0.211968 -0.042078 0.045 Uiso 1 1 calc R . . . .
C12 C 0.7682(3) 0.3162(3) 0.4613(2) 0.0268(10) Uani 1 1 d . . . . .
C61 C 0.0807(3) 0.5806(3) 0.1428(2) 0.0255(9) Uani 1 1 d . . . . .
H61 H 0.140867 0.579700 0.136875 0.031 Uiso 1 1 calc R . . . .
C127 C 0.4514(3) 0.3931(3) 0.1139(2) 0.0283(10) Uani 1 1 d . . . . .
H127 H 0.424739 0.361423 0.100243 0.034 Uiso 1 1 calc R . . . .
C79 C -0.2210(3) 0.6528(3) 0.4256(2) 0.0257(9) Uani 1 1 d . . . . .
C114 C 0.5976(3) 0.7608(3) 0.0189(2) 0.0275(10) Uani 1 1 d . . . . .
C112 C 0.5187(3) 0.6756(3) 0.0833(2) 0.0285(10) Uani 1 1 d . . . . .
C84 C -0.3926(3) 0.7965(3) 0.5043(3) 0.0330(11) Uani 1 1 d . . . . .
H84 H -0.447644 0.802530 0.526129 0.040 Uiso 1 1 calc R . . . .
C37 C 0.3666(3) 0.1786(3) 0.2091(2) 0.0287(10) Uani 1 1 d . . . . .
H37 H 0.406813 0.205803 0.202277 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4993(3) 0.5977(3) 0.3392(3) 0.0301(10) Uani 1 1 d . . . . .
H24 H 0.547579 0.615549 0.327141 0.036 Uiso 1 1 calc R . . . .
C45 C -0.0560(3) 0.3447(3) 0.0635(2) 0.0265(10) Uani 1 1 d . . . . .
C135 C 0.3730(3) 0.5781(3) 0.1690(2) 0.0238(9) Uani 1 1 d . . . . .
C23 C 0.5104(3) 0.5230(3) 0.3372(2) 0.0281(10) Uani 1 1 d . . . . .
H23 H 0.566371 0.490508 0.324828 0.034 Uiso 1 1 calc R . . . .
C137 C 0.4482(3) 0.4200(3) 0.3424(2) 0.0225(9) Uani 1 1 d . . . . .
C16 C 0.9252(3) 0.2352(3) 0.5200(2) 0.0296(10) Uani 1 1 d . . . . .
C119 C 0.6754(3) 0.7677(3) -0.0163(2) 0.0297(10) Uani 1 1 d . . . . .
C105 C 0.1904(3) 0.8434(3) 0.1533(2) 0.0289(10) Uani 1 1 d . . . . .
H105 H 0.142278 0.824613 0.155972 0.035 Uiso 1 1 calc R . . . .
C47 C 0.0372(4) 0.2123(3) 0.0523(3) 0.0338(11) Uani 1 1 d . . . . .
H47 H 0.089488 0.210836 0.077093 0.041 Uiso 1 1 calc R . . . .
C86 C -0.3839(3) 0.6696(3) 0.4904(2) 0.0309(11) Uani 1 1 d . . . . .
H86 H -0.438361 0.674735 0.512952 0.037 Uiso 1 1 calc R . . . .
C41 C 0.2140(3) 0.1767(3) 0.2217(2) 0.0272(10) Uani 1 1 d . . . . .
H41 H 0.150109 0.203208 0.223121 0.033 Uiso 1 1 calc R . . . .
C88 C -0.2599(3) 0.5969(3) 0.4347(3) 0.0307(10) Uani 1 1 d . . . . .
H88 H -0.230875 0.552348 0.418517 0.037 Uiso 1 1 calc R . . . .
C57 C -0.0226(3) 0.5129(3) 0.1668(2) 0.0262(10) Uani 1 1 d . . . . .
H57 H -0.033505 0.465882 0.177495 0.031 Uiso 1 1 calc R . . . .
C93 C 0.0884(3) 0.3212(3) 0.3739(2) 0.0261(10) Uani 1 1 d . . . . .
C104 C 0.2817(3) 0.7902(3) 0.1614(2) 0.0266(10) Uani 1 1 d . . . . .
C109 C 0.3519(4) 0.8200(3) 0.1583(3) 0.0324(11) Uani 1 1 d . . . . .
H109 H 0.414529 0.785315 0.164612 0.039 Uiso 1 1 calc R . . . .
C120 C 0.7456(4) 0.6996(3) -0.0233(3) 0.0362(11) Uani 1 1 d . . . . .
H120 H 0.796862 0.704049 -0.046825 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8618(3) 0.3762(3) 0.5020(3) 0.0319(11) Uani 1 1 d . . . . .
H14 H 0.868421 0.421591 0.507204 0.038 Uiso 1 1 calc R . . . .
C75 C -0.0976(3) 0.8084(3) 0.2807(2) 0.0285(10) Uani 1 1 d . . . . .
H75 H -0.133005 0.777832 0.280789 0.034 Uiso 1 1 calc R . . . .
C71 C 0.0501(3) 0.8197(3) 0.2886(2) 0.0295(10) Uani 1 1 d . . . . .
H71 H 0.115342 0.796809 0.294383 0.035 Uiso 1 1 calc R . . . .
C121 C 0.7419(4) 0.6274(3) 0.0029(3) 0.0374(12) Uani 1 1 d . . . . .
H121 H 0.790191 0.582400 -0.002815 0.045 Uiso 1 1 calc R . . . .
C97 C 0.0171(3) 0.2313(3) 0.3421(2) 0.0300(10) Uani 1 1 d . . . . .
H97A H 0.012376 0.260251 0.291596 0.036 Uiso 1 1 calc R . . . .
H97B H -0.041773 0.256462 0.360199 0.036 Uiso 1 1 calc R . . . .
C15 C 0.9329(3) 0.3041(3) 0.5262(2) 0.0328(11) Uani 1 1 d . . . . .
H15 H 0.988653 0.300504 0.547653 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5228(3) 0.1537(3) 0.3504(2) 0.0275(10) Uani 1 1 d . . . . .
H4 H 0.459082 0.167055 0.354755 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8335(3) 0.1705(3) 0.4823(3) 0.0324(11) Uani 1 1 d . . . . .
H20 H 0.779051 0.173536 0.459359 0.039 Uiso 1 1 calc R . . . .
C96 C 0.0943(3) 0.2382(3) 0.3826(3) 0.0310(10) Uani 1 1 d . . . . .
H96A H 0.095523 0.212424 0.433469 0.037 Uiso 1 1 calc R . . . .
H96B H 0.153428 0.208768 0.367266 0.037 Uiso 1 1 calc R . . . .
C52 C -0.2093(3) 0.3452(3) -0.0087(3) 0.0341(11) Uani 1 1 d . . . . .
H52 H -0.261614 0.345611 -0.032462 0.041 Uiso 1 1 calc R . . . .
C74 C -0.1416(4) 0.8880(3) 0.2720(3) 0.0332(11) Uani 1 1 d . . . . .
H74 H -0.206789 0.911662 0.266365 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7099(4) 0.1134(3) 0.3367(3) 0.0341(11) Uani 1 1 d . . . . .
H7 H 0.773582 0.099372 0.331866 0.041 Uiso 1 1 calc R . . . .
C115 C 0.5262(4) 0.8301(3) 0.0244(3) 0.0348(11) Uani 1 1 d . . . . .
H115 H 0.474497 0.826723 0.047780 0.042 Uiso 1 1 calc R . . . .
C126 C 0.5473(3) 0.3722(3) 0.1159(3) 0.0303(10) Uani 1 1 d . . . . .
C29 C 0.3164(4) 0.7846(3) 0.3659(3) 0.0355(11) Uani 1 1 d . . . . .
H29A H 0.296409 0.761884 0.411259 0.043 Uiso 1 1 calc R . . . .
H29B H 0.272339 0.790285 0.327391 0.043 Uiso 1 1 calc R . . . .
C53 C -0.2157(4) 0.4091(3) 0.0128(3) 0.0356(12) Uani 1 1 d . . . . .
H53 H -0.271939 0.453564 0.003215 0.043 Uiso 1 1 calc R . . . .
C122 C 0.6665(4) 0.6191(3) 0.0385(3) 0.0338(11) Uani 1 1 d . . . . .
H122 H 0.664464 0.568577 0.056463 0.041 Uiso 1 1 calc R . . . .
C72 C 0.0052(4) 0.8992(3) 0.2794(3) 0.0344(11) Uani 1 1 d . . . . .
H72 H 0.039905 0.930493 0.278400 0.041 Uiso 1 1 calc R . . . .
C98 C 0.0314(4) 0.1462(3) 0.3486(3) 0.0347(11) Uani 1 1 d . . . . .
H98A H 0.035895 0.117442 0.399155 0.042 Uiso 1 1 calc R . . . .
H98B H 0.090378 0.121116 0.330765 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5599(3) 0.2126(3) 0.3402(2) 0.0240(9) Uani 1 1 d . . . . .
C108 C 0.3291(4) 0.8999(3) 0.1459(3) 0.0383(12) Uani 1 1 d . . . . .
H108 H 0.376837 0.919038 0.143572 0.046 Uiso 1 1 calc R . . . .
C38 C 0.4009(3) 0.0992(3) 0.2155(3) 0.0313(10) Uani 1 1 d . . . . .
H38 H 0.464603 0.072393 0.213480 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2493(4) 0.0973(3) 0.2285(3) 0.0319(11) Uani 1 1 d . . . . .
H40 H 0.209849 0.069367 0.235533 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6718(4) 0.0571(3) 0.3468(3) 0.0352(11) Uani 1 1 d . . . . .
H6 H 0.709538 0.004727 0.348948 0.042 Uiso 1 1 calc R . . . .
C17 C 0.9966(4) 0.1600(3) 0.5472(3) 0.0368(12) Uani 1 1 d . . . . .
H17 H 1.052683 0.155648 0.568586 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9037(4) 0.0991(3) 0.5104(3) 0.0389(12) Uani 1 1 d . . . . .
H19 H 0.896900 0.052834 0.507807 0.047 Uiso 1 1 calc R . . . .
C54 C -0.1385(4) 0.4086(3) 0.0491(3) 0.0341(11) Uani 1 1 d . . . . .
H54 H -0.143571 0.452893 0.063760 0.041 Uiso 1 1 calc R . . . .
C39 C 0.3428(4) 0.0580(3) 0.2249(3) 0.0337(11) Uani 1 1 d . . . . .
H39 H 0.366845 0.003620 0.228821 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5780(4) 0.0775(3) 0.3540(3) 0.0326(11) Uani 1 1 d . . . . .
H5 H 0.552412 0.038832 0.361388 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6546(3) 0.1902(3) 0.3335(2) 0.0288(10) Uani 1 1 d . . . . .
H8 H 0.681213 0.228193 0.326732 0.035 Uiso 1 1 calc R . . . .
C28 C 0.4102(3) 0.7284(3) 0.3585(3) 0.0364(12) Uani 1 1 d . . . . .
H28A H 0.453334 0.722512 0.397707 0.044 Uiso 1 1 calc R . . . .
H28B H 0.430409 0.752631 0.313912 0.044 Uiso 1 1 calc R . . . .
C116 C 0.5313(4) 0.9022(3) -0.0038(3) 0.0449(14) Uani 1 1 d . . . . .
H116 H 0.482102 0.948091 -0.000904 0.054 Uiso 1 1 calc R . . . .
C83 C -0.3563(4) 0.8532(3) 0.4951(3) 0.0351(11) Uani 1 1 d . . . . .
H83 H -0.386607 0.898114 0.510552 0.042 Uiso 1 1 calc R . . . .
C62 C -0.1605(3) 0.7326(3) 0.1334(3) 0.0357(12) Uani 1 1 d . . . . .
H62A H -0.185883 0.757732 0.083139 0.043 Uiso 1 1 calc R . . . .
H62B H -0.135895 0.767278 0.147929 0.043 Uiso 1 1 calc R . . . .
C82 C -0.2744(4) 0.8449(3) 0.4630(3) 0.0346(11) Uani 1 1 d . . . . .
H82 H -0.249839 0.884134 0.457010 0.041 Uiso 1 1 calc R . . . .
C30 C 0.3122(4) 0.8677(3) 0.3634(3) 0.0366(12) Uani 1 1 d . . . . .
H30A H 0.328240 0.891807 0.316805 0.044 Uiso 1 1 calc R . . . .
H30B H 0.248368 0.900870 0.367765 0.044 Uiso 1 1 calc R . . . .
C118 C 0.6788(4) 0.8431(3) -0.0428(3) 0.0386(12) Uani 1 1 d . . . . .
H118 H 0.730796 0.847943 -0.064883 0.046 Uiso 1 1 calc R . . . .
C106 C 0.1688(4) 0.9231(3) 0.1413(3) 0.0359(12) Uani 1 1 d . . . . .
H106 H 0.106438 0.958215 0.135984 0.043 Uiso 1 1 calc R . . . .
C129 C 0.6074(4) 0.3049(3) 0.0891(3) 0.0396(12) Uani 1 1 d . . . . .
H12A H 0.672085 0.298597 0.096908 0.048 Uiso 1 1 calc R . . . .
H12B H 0.591359 0.319983 0.037408 0.048 Uiso 1 1 calc R . . . .
C107 C 0.2396(4) 0.9517(3) 0.1370(3) 0.0423(13) Uani 1 1 d . . . . .
H107 H 0.225474 1.006213 0.128083 0.051 Uiso 1 1 calc R . . . .
C63 C -0.2393(4) 0.7258(3) 0.1781(3) 0.0376(12) Uani 1 1 d . . . . .
H63A H -0.271175 0.699053 0.158200 0.045 Uiso 1 1 calc R . . . .
H63B H -0.212772 0.692775 0.226865 0.045 Uiso 1 1 calc R . . . .
C73 C -0.0898(4) 0.9337(3) 0.2717(3) 0.0374(12) Uani 1 1 d . . . . .
H73 H -0.119941 0.988161 0.266167 0.045 Uiso 1 1 calc R . . . .
C87 C -0.3415(3) 0.6050(3) 0.4674(3) 0.0326(11) Uani 1 1 d . . . . .
H87 H -0.366751 0.566128 0.473501 0.039 Uiso 1 1 calc R . . . .
C48 C 0.0436(4) 0.1501(3) 0.0285(3) 0.0440(14) Uani 1 1 d . . . . .
H48 H 0.100745 0.106909 0.035364 0.053 Uiso 1 1 calc R . . . .
C18 C 0.9864(4) 0.0937(3) 0.5432(3) 0.0389(12) Uani 1 1 d . . . . .
H18 H 1.034778 0.043925 0.562443 0.047 Uiso 1 1 calc R . . . .
C130 C 0.6015(4) 0.2253(3) 0.1220(3) 0.0390(12) Uani 1 1 d . . . . .
H13A H 0.537344 0.230201 0.114619 0.047 Uiso 1 1 calc R . . . .
H13B H 0.619804 0.208035 0.173508 0.047 Uiso 1 1 calc R . . . .
C138 C -0.2443(4) 0.4192(4) 0.2769(3) 0.0509(15) Uani 1 1 d . . . . .
H13L H -0.303505 0.413107 0.272957 0.061 Uiso 1 1 calc R . . . .
H13M H -0.210592 0.384061 0.323338 0.061 Uiso 1 1 calc R . . . .
C64 C -0.3089(4) 0.8041(3) 0.1809(3) 0.0449(14) Uani 1 1 d . . . . .
H64A H -0.334922 0.837955 0.132260 0.054 Uiso 1 1 calc R . . . .
H64B H -0.278151 0.830338 0.202537 0.054 Uiso 1 1 calc R . . . .
C99 C -0.0460(4) 0.1385(3) 0.3078(3) 0.0372(12) Uani 1 1 d . . . . .
H99A H -0.039363 0.083034 0.322972 0.045 Uiso 1 1 calc R . . . .
H99B H -0.105804 0.170088 0.320639 0.045 Uiso 1 1 calc R . . . .
C131 C 0.6648(4) 0.1637(3) 0.0887(3) 0.0411(13) Uani 1 1 d . . . . .
H13C H 0.643193 0.179861 0.037796 0.049 Uiso 1 1 calc R . . . .
H13D H 0.727634 0.162958 0.092381 0.049 Uiso 1 1 calc R . . . .
C49 C -0.0347(4) 0.1497(3) -0.0063(3) 0.0455(14) Uani 1 1 d . . . . .
H49 H -0.030200 0.105641 -0.021171 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3673(4) 0.9501(3) 0.4223(3) 0.0440(13) Uani 1 1 d . . . . .
H32A H 0.417279 0.944208 0.456053 0.053 Uiso 1 1 calc R . . . .
H32B H 0.375327 0.979714 0.374896 0.053 Uiso 1 1 calc R . . . .
C117 C 0.6087(4) 0.9089(3) -0.0372(3) 0.0473(14) Uani 1 1 d . . . . .
H117 H 0.611913 0.958908 -0.055663 0.057 Uiso 1 1 calc R . . . .
C100 C -0.0467(5) 0.1649(4) 0.2276(3) 0.0455(14) Uani 1 1 d . . . . .
H10A H -0.046655 0.218403 0.212786 0.055 Uiso 1 1 calc R . . . .
H10B H 0.010173 0.129544 0.214160 0.055 Uiso 1 1 calc R . . . .
C31 C 0.3757(4) 0.8673(3) 0.4208(3) 0.0427(13) Uani 1 1 d . . . . .
H31A H 0.439838 0.837202 0.414253 0.051 Uiso 1 1 calc R . . . .
H31B H 0.362687 0.839545 0.467190 0.051 Uiso 1 1 calc R . . . .
C132 C 0.6690(5) 0.0816(4) 0.1220(4) 0.0534(16) Uani 1 1 d . . . . .
H13E H 0.605481 0.083694 0.125269 0.064 Uiso 1 1 calc R . . . .
H13F H 0.699767 0.062204 0.170789 0.064 Uiso 1 1 calc R . . . .
C33 C 0.2763(5) 0.9962(4) 0.4434(4) 0.0551(16) Uani 1 1 d . . . . .
H33A H 0.226371 0.996337 0.414223 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.270820 1.050268 0.436488 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.272614 0.972117 0.493296 0.083 Uiso 1 1 calc GR . . . .
C65 C -0.3891(4) 0.7931(4) 0.2254(4) 0.0510(15) Uani 1 1 d . . . . .
H65A H -0.423694 0.772147 0.200571 0.061 Uiso 1 1 calc R . . . .
H65B H -0.361894 0.753859 0.271847 0.061 Uiso 1 1 calc R . . . .
C67 C -0.4171(5) 0.8948(4) 0.2906(4) 0.067(2) Uani 1 1 d . . . . .
H67A H -0.369268 0.912870 0.270852 0.101 Uiso 1 1 calc GR . . . .
H67B H -0.390788 0.851085 0.333858 0.101 Uiso 1 1 calc GR . . . .
H67C H -0.466639 0.937887 0.301558 0.101 Uiso 1 1 calc GR . . . .
C134 C 0.8183(5) 0.0131(4) 0.0734(4) 0.0628(19) Uani 1 1 d . . . . .
H13G H 0.819533 0.061898 0.041957 0.094 Uiso 1 1 calc GR . . . .
H13H H 0.848542 -0.029945 0.053178 0.094 Uiso 1 1 calc GR . . . .
H13I H 0.850699 0.001515 0.119749 0.094 Uiso 1 1 calc GR . . . .
C66 C -0.4550(4) 0.8678(4) 0.2374(3) 0.0519(15) Uani 1 1 d . . . . .
H66A H -0.511112 0.859883 0.253550 0.062 Uiso 1 1 calc R . . . .
H66B H -0.473034 0.909774 0.191705 0.062 Uiso 1 1 calc R . . . .
C133 C 0.7201(5) 0.0221(4) 0.0818(4) 0.0596(18) Uani 1 1 d . . . . .
H13J H 0.719243 -0.029718 0.107442 0.072 Uiso 1 1 calc R . . . .
H13K H 0.686417 0.039050 0.034374 0.072 Uiso 1 1 calc R . . . .
C101 C -0.1285(6) 0.1650(5) 0.1886(3) 0.066(2) Uani 1 1 d . . . . .
H10C H -0.129215 0.188014 0.137738 0.098 Uiso 1 1 calc GR . . . .
H10D H -0.185067 0.195906 0.204829 0.098 Uiso 1 1 calc GR . . . .
H10E H -0.124456 0.110987 0.197806 0.098 Uiso 1 1 calc GR . . . .


_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 N1 1.999(4) . ?
Zn1 N4 2.003(4) . ?
Zn1 N3 2.016(4) . ?
Zn1 N6 2.011(4) . ?
Cl2 C138 1.754(6) . ?
Cl1 C138 1.747(7) . ?
N1 C89 1.345(6) . ?
N1 C68 1.401(6) . ?
N4 C1 1.390(5) . ?
N4 C137 1.355(5) . ?
N3 C102 1.396(6) . ?
N3 C135 1.358(6) . ?
N6 C34 1.402(6) . ?
N6 C55 1.341(6) . ?
N5 C34 1.322(6) . ?
N5 C1 1.352(5) . ?
N2 C102 1.332(6) . ?
N2 C68 1.336(6) . ?
C34 C35 1.450(6) . ?
C55 C56 1.470(6) . ?
C55 C42 1.453(6) . ?
C35 C42 1.395(6) . ?
C35 C36 1.469(6) . ?
C89 C76 1.442(6) . ?
C89 C90 1.484(6) . ?
C1 C2 1.442(6) . ?
C77 C76 1.426(6) . ?
C77 C78 1.206(7) . ?
C2 C136 1.412(6) . ?
C2 C3 1.461(6) . ?
C76 C69 1.410(6) . ?
C60 H60 0.9500 . ?
C60 C59 1.416(7) . ?
C60 C61 1.383(7) . ?
C56 C61 1.405(6) . ?
C56 C57 1.409(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(7) . ?
C27 C22 1.399(6) . ?
C85 C80 1.432(6) . ?
C85 C84 1.426(7) . ?
C85 C86 1.422(7) . ?
C92 H92 0.9500 . ?
C92 C91 1.400(7) . ?
C92 C93 1.394(7) . ?
C110 C111 1.429(6) . ?
C110 C103 1.407(6) . ?
C110 C135 1.444(6) . ?
C46 C51 1.440(6) . ?
C46 C45 1.426(6) . ?
C46 C47 1.414(7) . ?
C90 C91 1.406(6) . ?
C90 C95 1.401(6) . ?
C102 C103 1.456(6) . ?
C70 C69 1.472(6) . ?
C70 C75 1.417(6) . ?
C70 C71 1.420(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.388(6) . ?
C94 C93 1.398(7) . ?
C68 C69 1.442(6) . ?
C43 C42 1.437(6) . ?
C43 C44 1.203(6) . ?
C91 H91 0.9500 . ?
C80 C81 1.426(7) . ?
C80 C79 1.429(6) . ?
C113 C114 1.439(7) . ?
C113 C112 1.443(7) . ?
C113 C122 1.385(7) . ?
C136 C10 1.428(6) . ?
C136 C137 1.438(6) . ?
C123 C124 1.416(6) . ?
C123 C128 1.412(6) . ?
C123 C135 1.469(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.394(7) . ?
C13 C14 1.413(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(7) . ?
C58 C57 1.385(7) . ?
C25 C26 1.411(7) . ?
C25 C24 1.392(7) . ?
C25 C28 1.523(7) . ?
C36 C37 1.409(7) . ?
C36 C41 1.425(6) . ?
C21 C12 1.440(7) . ?
C21 C16 1.432(7) . ?
C21 C20 1.423(7) . ?
C44 C45 1.446(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.365(7) . ?
C78 C79 1.448(6) . ?
C111 C112 1.207(7) . ?
C10 C11 1.209(6) . ?
C26 H26 0.9500 . ?
C124 H124 0.9500 . ?
C124 C125 1.384(7) . ?
C11 C12 1.443(6) . ?
C95 H95 0.9500 . ?
C128 H128 0.9500 . ?
C128 C127 1.374(7) . ?
C22 C23 1.406(6) . ?
C22 C137 1.474(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.397(7) . ?
C59 C62 1.512(7) . ?
C103 C104 1.481(6) . ?
C51 C50 1.418(7) . ?
C51 C52 1.421(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.362(8) . ?
C61 H61 0.9500 . ?
C127 H127 0.9500 . ?
C127 C126 1.412(7) . ?
C79 C88 1.397(7) . ?
C114 C119 1.438(7) . ?
C114 C115 1.420(7) . ?
C84 H84 0.9500 . ?
C84 C83 1.381(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(7) . ?
C45 C54 1.381(7) . ?
C23 H23 0.9500 . ?
C16 C15 1.412(7) . ?
C16 C17 1.420(7) . ?
C119 C120 1.407(7) . ?
C119 C118 1.422(7) . ?
C105 H105 0.9500 . ?
C105 C104 1.401(7) . ?
C105 C106 1.391(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.373(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.375(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(7) . ?
C88 H88 0.9500 . ?
C88 C87 1.414(7) . ?
C57 H57 0.9500 . ?
C93 C96 1.523(7) . ?
C104 C109 1.419(7) . ?
C109 H109 0.9500 . ?
C109 C108 1.390(7) . ?
C120 H120 0.9500 . ?
C120 C121 1.367(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.386(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(7) . ?
C121 H121 0.9500 . ?
C121 C122 1.417(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C96 1.529(6) . ?
C97 C98 1.535(7) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.427(7) . ?
C4 C5 1.379(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.369(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C53 1.378(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.403(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(8) . ?
C7 C8 1.392(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.376(8) . ?
C126 C129 1.521(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.508(7) . ?
C29 C30 1.561(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(7) . ?
C122 H122 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.385(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.542(7) . ?
C3 C8 1.410(7) . ?
C108 H108 0.9500 . ?
C108 C107 1.370(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.400(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.418(8) . ?
C54 H54 0.9500 . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C116 H116 0.9500 . ?
C116 C117 1.417(8) . ?
C83 H83 0.9500 . ?
C83 C82 1.412(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.546(8) . ?
C82 H82 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(8) . ?
C118 H118 0.9500 . ?
C118 C117 1.367(8) . ?
C106 H106 0.9500 . ?
C106 C107 1.412(8) . ?
C129 H12A 0.9900 . ?
C129 H12B 0.9900 . ?
C129 C130 1.526(8) . ?
C107 H107 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(7) . ?
C73 H73 0.9500 . ?
C87 H87 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.422(8) . ?
C18 H18 0.9500 . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C131 1.543(7) . ?
C138 H13L 0.9900 . ?
C138 H13M 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.583(9) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.527(7) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C131 C132 1.510(9) . ?
C49 H49 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.556(8) . ?
C32 C33 1.507(9) . ?
C117 H117 0.9500 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.509(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C132 C133 1.549(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.507(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C66 1.510(9) . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 C133 1.508(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 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
N1 Zn1 N4 128.61(15) . . ?
N1 Zn1 N3 93.98(15) . . ?
N1 Zn1 N6 113.20(15) . . ?
N4 Zn1 N3 104.47(15) . . ?
N4 Zn1 N6 94.54(15) . . ?
N6 Zn1 N3 125.07(15) . . ?
C89 N1 Zn1 129.7(3) . . ?
C89 N1 C68 107.4(4) . . ?
C68 N1 Zn1 121.5(3) . . ?
C1 N4 Zn1 121.7(3) . . ?
C137 N4 Zn1 129.3(3) . . ?
C137 N4 C1 107.2(3) . . ?
C102 N3 Zn1 121.6(3) . . ?
C135 N3 Zn1 129.3(3) . . ?
C135 N3 C102 107.2(3) . . ?
C34 N6 Zn1 120.8(3) . . ?
C55 N6 Zn1 131.4(3) . . ?
C55 N6 C34 107.0(3) . . ?
C34 N5 C1 127.6(4) . . ?
C102 N2 C68 126.9(4) . . ?
N6 C34 C35 109.6(4) . . ?
N5 C34 N6 128.0(4) . . ?
N5 C34 C35 122.4(4) . . ?
N6 C55 C56 122.1(4) . . ?
N6 C55 C42 110.9(4) . . ?
C42 C55 C56 127.0(4) . . ?
C34 C35 C36 126.0(4) . . ?
C42 C35 C34 105.8(4) . . ?
C42 C35 C36 128.2(4) . . ?
N1 C89 C76 110.6(4) . . ?
N1 C89 C90 120.9(4) . . ?
C76 C89 C90 128.4(4) . . ?
N4 C1 C2 110.4(4) . . ?
N5 C1 N4 126.9(4) . . ?
N5 C1 C2 122.6(4) . . ?
C78 C77 C76 178.4(5) . . ?
C1 C2 C3 127.0(4) . . ?
C136 C2 C1 104.9(4) . . ?
C136 C2 C3 128.0(4) . . ?
C77 C76 C89 125.4(4) . . ?
C69 C76 C89 106.7(4) . . ?
C69 C76 C77 127.7(4) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C61 C60 C59 120.3(4) . . ?
C61 C56 C55 121.9(4) . . ?
C61 C56 C57 117.9(4) . . ?
C57 C56 C55 119.9(4) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C22 120.9(4) . . ?
C22 C27 H27 119.5 . . ?
C84 C85 C80 119.1(4) . . ?
C86 C85 C80 119.5(4) . . ?
C86 C85 C84 121.5(4) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 H92 119.1 . . ?
C93 C92 C91 121.8(4) . . ?
C111 C110 C135 123.9(4) . . ?
C103 C110 C111 128.7(4) . . ?
C103 C110 C135 107.2(4) . . ?
C45 C46 C51 118.4(4) . . ?
C47 C46 C51 118.8(4) . . ?
C47 C46 C45 122.8(4) . . ?
C91 C90 C89 120.6(4) . . ?
C95 C90 C89 120.8(4) . . ?
C95 C90 C91 118.1(4) . . ?
N3 C102 C103 109.9(4) . . ?
N2 C102 N3 127.3(4) . . ?
N2 C102 C103 122.6(4) . . ?
C75 C70 C69 120.7(4) . . ?
C75 C70 C71 117.8(4) . . ?
C71 C70 C69 121.4(4) . . ?
C95 C94 H94 119.4 . . ?
C95 C94 C93 121.2(4) . . ?
C93 C94 H94 119.4 . . ?
N1 C68 C69 109.6(4) . . ?
N2 C68 N1 128.0(4) . . ?
N2 C68 C69 122.4(4) . . ?
C44 C43 C42 177.7(5) . . ?
C92 C91 C90 120.0(4) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C35 C42 C55 106.6(4) . . ?
C35 C42 C43 128.2(4) . . ?
C43 C42 C55 124.9(4) . . ?
C81 C80 C85 118.3(4) . . ?
C81 C80 C79 123.1(4) . . ?
C79 C80 C85 118.6(4) . . ?
C114 C113 C112 119.7(4) . . ?
C122 C113 C114 120.0(4) . . ?
C122 C113 C112 120.4(5) . . ?
C2 C136 C10 128.4(4) . . ?
C2 C136 C137 107.2(4) . . ?
C10 C136 C137 124.4(4) . . ?
C124 C123 C135 120.9(4) . . ?
C128 C123 C124 118.1(4) . . ?
C128 C123 C135 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.5(4) . . ?
C26 C25 C28 123.1(4) . . ?
C24 C25 C26 117.5(4) . . ?
C24 C25 C28 119.3(4) . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 C41 118.2(4) . . ?
C41 C36 C35 120.4(4) . . ?
C16 C21 C12 118.3(4) . . ?
C20 C21 C12 122.4(4) . . ?
C20 C21 C16 119.2(4) . . ?
C43 C44 C45 176.5(5) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 C80 121.3(5) . . ?
C82 C81 H81 119.3 . . ?
C77 C78 C79 179.3(5) . . ?
C112 C111 C110 176.3(5) . . ?
C11 C10 C136 178.8(5) . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C123 C124 H124 120.2 . . ?
C125 C124 C123 119.6(4) . . ?
C125 C124 H124 120.2 . . ?
C10 C11 C12 176.7(5) . . ?
C90 C95 H95 119.5 . . ?
C94 C95 C90 121.1(4) . . ?
C94 C95 H95 119.5 . . ?
C76 C69 C70 128.0(4) . . ?
C76 C69 C68 105.6(4) . . ?
C68 C69 C70 126.3(4) . . ?
C123 C128 H128 119.3 . . ?
C127 C128 C123 121.3(4) . . ?
C127 C128 H128 119.3 . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C137 121.8(4) . . ?
C23 C22 C137 120.2(4) . . ?
C124 C125 H125 118.8 . . ?
C124 C125 C126 122.4(4) . . ?
C126 C125 H125 118.8 . . ?
C60 C59 C62 120.0(4) . . ?
C58 C59 C60 117.9(4) . . ?
C58 C59 C62 122.1(4) . . ?
C110 C103 C102 105.2(4) . . ?
C110 C103 C104 127.9(4) . . ?
C102 C103 C104 126.9(4) . . ?
C50 C51 C46 118.6(5) . . ?
C50 C51 C52 122.1(5) . . ?
C52 C51 C46 119.3(4) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C13 C12 C21 120.0(4) . . ?
C13 C12 C11 119.6(4) . . ?
C21 C12 C11 120.4(4) . . ?
C60 C61 C56 121.7(4) . . ?
C60 C61 H61 119.1 . . ?
C56 C61 H61 119.1 . . ?
C128 C127 H127 119.6 . . ?
C128 C127 C126 120.9(4) . . ?
C126 C127 H127 119.6 . . ?
C80 C79 C78 120.0(4) . . ?
C88 C79 C80 119.7(4) . . ?
C88 C79 C78 120.2(4) . . ?
C119 C114 C113 118.6(4) . . ?
C115 C114 C113 122.9(4) . . ?
C115 C114 C119 118.5(4) . . ?
C111 C112 C113 179.1(6) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 C85 120.5(5) . . ?
C83 C84 H84 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.5(5) . . ?
C23 C24 H24 119.3 . . ?
C46 C45 C44 121.2(4) . . ?
C54 C45 C46 120.4(4) . . ?
C54 C45 C44 118.4(4) . . ?
N3 C135 C110 110.4(4) . . ?
N3 C135 C123 122.2(4) . . ?
C110 C135 C123 127.3(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
N4 C137 C136 110.3(4) . . ?
N4 C137 C22 121.5(4) . . ?
C136 C137 C22 128.2(4) . . ?
C15 C16 C21 119.4(4) . . ?
C15 C16 C17 122.4(5) . . ?
C17 C16 C21 118.2(5) . . ?
C120 C119 C114 119.1(5) . . ?
C120 C119 C118 122.1(5) . . ?
C118 C119 C114 118.9(5) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C106 C105 C104 121.3(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(4) . . ?
C87 C86 H86 119.3 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C79 C88 H88 119.3 . . ?
C79 C88 C87 121.5(4) . . ?
C87 C88 H88 119.3 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(4) . . ?
C58 C57 H57 119.7 . . ?
C92 C93 C94 117.7(4) . . ?
C92 C93 C96 122.7(4) . . ?
C94 C93 C96 119.6(4) . . ?
C105 C104 C103 121.8(4) . . ?
C105 C104 C109 117.8(4) . . ?
C109 C104 C103 120.3(4) . . ?
C104 C109 H109 120.0 . . ?
C108 C109 C104 120.1(5) . . ?
C108 C109 H109 120.0 . . ?
C119 C120 H120 119.2 . . ?
C121 C120 C119 121.6(5) . . ?
C121 C120 H120 119.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C70 C75 H75 119.5 . . ?
C74 C75 C70 120.9(5) . . ?
C74 C75 H75 119.5 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(5) . . ?
C72 C71 H71 119.7 . . ?
C120 C121 H121 119.8 . . ?
C120 C121 C122 120.4(5) . . ?
C122 C121 H121 119.8 . . ?
H97A C97 H97B 107.7 . . ?
C96 C97 H97A 108.9 . . ?
C96 C97 H97B 108.9 . . ?
C96 C97 C98 113.3(4) . . ?
C98 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.2 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C93 C96 C97 116.1(4) . . ?
C93 C96 H96A 108.3 . . ?
C93 C96 H96B 108.3 . . ?
C97 C96 H96A 108.3 . . ?
C97 C96 H96B 108.3 . . ?
H96A C96 H96B 107.4 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 119.9(5) . . ?
C73 C74 H74 120.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C114 C115 H115 119.7 . . ?
C116 C115 C114 120.6(5) . . ?
C116 C115 H115 119.7 . . ?
C125 C126 C127 117.6(4) . . ?
C125 C126 C129 121.3(5) . . ?
C127 C126 C129 120.9(4) . . ?
H29A C29 H29B 107.6 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C28 C29 C30 114.1(4) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C113 C122 C121 120.4(5) . . ?
C113 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(5) . . ?
C73 C72 H72 119.6 . . ?
C97 C98 H98A 108.8 . . ?
C97 C98 H98B 108.8 . . ?
C97 C98 C99 113.8(4) . . ?
H98A C98 H98B 107.7 . . ?
C99 C98 H98A 108.8 . . ?
C99 C98 H98B 108.8 . . ?
C4 C3 C2 122.0(4) . . ?
C8 C3 C2 120.4(4) . . ?
C8 C3 C4 117.5(4) . . ?
C109 C108 H108 119.1 . . ?
C107 C108 C109 121.7(5) . . ?
C107 C108 H108 119.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.2 . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C45 C54 C53 121.0(5) . . ?
C45 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C8 C3 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C25 C28 H28A 108.0 . . ?
C25 C28 H28B 108.0 . . ?
C29 C28 C25 117.2(4) . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C115 C116 H116 119.5 . . ?
C115 C116 C117 121.0(5) . . ?
C117 C116 H116 119.5 . . ?
C84 C83 H83 119.8 . . ?
C84 C83 C82 120.3(5) . . ?
C82 C83 H83 119.8 . . ?
C59 C62 H62A 108.7 . . ?
C59 C62 H62B 108.7 . . ?
C59 C62 C63 114.2(4) . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C81 C82 C83 120.5(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.0(4) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C119 C118 H118 119.4 . . ?
C117 C118 C119 121.3(5) . . ?
C117 C118 H118 119.4 . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.9(5) . . ?
C107 C106 H106 120.1 . . ?
C126 C129 H12A 108.1 . . ?
C126 C129 H12B 108.1 . . ?
C126 C129 C130 116.8(5) . . ?
H12A C129 H12B 107.3 . . ?
C130 C129 H12A 108.1 . . ?
C130 C129 H12B 108.1 . . ?
C108 C107 C106 119.1(5) . . ?
C108 C107 H107 120.5 . . ?
C106 C107 H107 120.5 . . ?
C62 C63 H63A 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 C62 113.5(5) . . ?
C64 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 119.9(5) . . ?
C72 C73 H73 120.0 . . ?
C86 C87 C88 119.3(5) . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 C131 110.7(5) . . ?
H13A C130 H13B 108.1 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
Cl2 C138 H13L 109.0 . . ?
Cl2 C138 H13M 109.0 . . ?
Cl1 C138 Cl2 112.8(4) . . ?
Cl1 C138 H13L 109.0 . . ?
Cl1 C138 H13M 109.0 . . ?
H13L C138 H13M 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 C65 110.9(5) . . ?
H64A C64 H64B 108.0 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C98 C99 H99A 108.8 . . ?
C98 C99 H99B 108.8 . . ?
H99A C99 H99B 107.7 . . ?
C100 C99 C98 114.0(5) . . ?
C100 C99 H99A 108.8 . . ?
C100 C99 H99B 108.8 . . ?
C130 C131 H13C 108.7 . . ?
C130 C131 H13D 108.7 . . ?
H13C C131 H13D 107.6 . . ?
C132 C131 C130 114.4(5) . . ?
C132 C131 H13C 108.7 . . ?
C132 C131 H13D 108.7 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
H32A C32 H32B 107.8 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C33 C32 C31 112.8(5) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 C116 119.7(5) . . ?
C118 C117 H117 120.2 . . ?
C99 C100 H10A 109.0 . . ?
C99 C100 H10B 109.0 . . ?
H10A C100 H10B 107.8 . . ?
C101 C100 C99 113.1(5) . . ?
C101 C100 H10A 109.0 . . ?
C101 C100 H10B 109.0 . . ?
C30 C31 C32 114.6(4) . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C131 C132 H13E 108.6 . . ?
C131 C132 H13F 108.6 . . ?
C131 C132 C133 114.6(6) . . ?
H13E C132 H13F 107.6 . . ?
C133 C132 H13E 108.6 . . ?
C133 C132 H13F 108.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C64 C65 H65A 108.8 . . ?
C64 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C66 C65 C64 113.6(5) . . ?
C66 C65 H65A 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
C65 C66 C67 114.3(5) . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C132 C133 H13J 108.8 . . ?
C132 C133 H13K 108.8 . . ?
C134 C133 C132 113.9(6) . . ?
C134 C133 H13J 108.8 . . ?
C134 C133 H13K 108.8 . . ?
H13J C133 H13K 107.7 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and acetonitrile'
