# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ms_rh_sc_znbpy_clo4_rt_autored
_database_code_depnum_ccdc_archive 'CCDC 2376339'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C30 H24 Cl2 N6 O8 Zn'
_chemical_formula_weight         732.82
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.9073(8)
_cell_length_b                   14.4467(4)
_cell_length_c                   21.7890(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.642(4)
_cell_angle_gamma                90
_cell_volume                     6554.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17300
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      20.2100
_cell_measurement_theta_min      1.7050
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103786
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.716
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    2.00  21.10 -20.73 -31.50    --   360
  2  ω    -76.23   6.77   1.00    2.00    --  -20.73  89.85-137.66   83
  3  ω    -76.23   6.77   1.00    2.00    --  -20.73  89.85  69.33   83
  4  ω   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 -33.92  141
  5  ω   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 173.08  141
  6  ω    -76.23   6.77   1.00    2.00    --  -20.73  89.85 -32.66   83
  7  ω   -123.75  17.25   1.00    2.00    --  -20.73 -59.25  20.08  141
  8  ω    -76.23   6.77   1.00    2.00    --  -20.73  89.85  18.34   83
  9  ω    -76.23   6.77   1.00    2.00    --  -20.73  89.85 171.34   83
 10  φ    -10.27 349.73   1.00    2.00  70.13 -20.73  31.50    --   360
 11  ω   -123.75  17.25   1.00    2.00    --  -20.73 -59.25 -84.92  141
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029244000
_diffrn_orient_matrix_UB_12      -0.0128874000
_diffrn_orient_matrix_UB_13      -0.0325654000
_diffrn_orient_matrix_UB_21      0.0057994000
_diffrn_orient_matrix_UB_22      -0.0468675000
_diffrn_orient_matrix_UB_23      0.0105385000
_diffrn_orient_matrix_UB_31      -0.0334413000
_diffrn_orient_matrix_UB_32      -0.0069607000
_diffrn_orient_matrix_UB_33      -0.0105464000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8062
_reflns_number_total             11534
_reflns_odcompleteness_completeness 94.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Flack x determined using 2917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1874P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2631
_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically except the disordered
anion. Displacement parameter and geometrical restraints were you to model
the disordered anions molecules. On the framework hydrogen atoms were
placed geometrically calculated position. 
;
_vrf_PLAT341_ms_rh_sc_znbpy_clo4_rt_autored 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02502 Ang.  
RESPONSE: Despite the all the atoms converged nicely with more than 40 L.S
cycles, the low bond precision is likely due to the data was collected
at room temperature. The data collected at low temperature (150 K) do not
have this issue.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C36-C35
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(O11D)=Sof(O12D)=Sof(O13D)=Sof(O14D)=1-FVAR(1)
 Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A), C37A(H37A), C38A(H38A), C39A(H39A),
 C40A(H40A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.84706(6) 0.42381(9) 0.51008(7) 0.0699(4) Uani 1 1 d . . . . .
N11 N 0.7904(5) 0.4688(8) 0.5613(5) 0.074(2) Uani 1 1 d . . . . .
N12 N 0.7526(4) 0.3681(8) 0.4493(5) 0.071(2) Uani 1 1 d . . . . .
N21 N 0.8316(5) 0.5502(7) 0.4491(5) 0.074(3) Uani 1 1 d . . . . .
N22 N 0.9272(5) 0.5086(8) 0.5671(6) 0.078(3) Uani 1 1 d . . . . .
N31 N 0.8777(5) 0.2979(8) 0.5686(5) 0.074(3) Uani 1 1 d . . . . .
N32 N 0.8897(5) 0.3407(7) 0.4563(5) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.9138(8) 0.1426(11) 0.5708(9) 0.101(4) Uani 1 1 d . . . . .
H1 H 0.924468 0.094684 0.548787 0.121 Uiso 1 1 calc R . . . .
C11 C 0.8130(8) 0.5171(11) 0.6201(8) 0.088(4) Uani 1 1 d . . . . .
H11 H 0.856070 0.534093 0.639604 0.105 Uiso 1 1 calc R . . . .
C12 C 0.7740(9) 0.5421(11) 0.6522(9) 0.099(4) Uani 1 1 d . . . . .
H12 H 0.789924 0.577478 0.691426 0.119 Uiso 1 1 calc R . . . .
C13 C 0.7143(8) 0.5143(12) 0.6256(8) 0.095(4) Uani 1 1 d . . . . .
H13 H 0.688465 0.527714 0.647914 0.114 Uiso 1 1 calc R . . . .
C14 C 0.6882(7) 0.4659(12) 0.5657(8) 0.093(4) Uani 1 1 d . . . . .
H14 H 0.645274 0.448396 0.546700 0.111 Uiso 1 1 calc R . . . .
C15 C 0.7290(5) 0.4443(9) 0.5346(6) 0.072(3) Uani 1 1 d . . . . .
C16 C 0.7066(6) 0.3894(9) 0.4716(6) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.6431(7) 0.3606(14) 0.4363(8) 0.100(5) Uani 1 1 d . . . . .
H17 H 0.611644 0.376030 0.450935 0.120 Uiso 1 1 calc R . . . .
C18 C 0.6283(7) 0.3066(12) 0.3769(8) 0.094(4) Uani 1 1 d . . . . .
H18 H 0.586401 0.286187 0.352447 0.113 Uiso 1 1 calc R . . . .
C19 C 0.6742(7) 0.2845(11) 0.3555(8) 0.091(4) Uani 1 1 d . . . . .
H19 H 0.664793 0.248654 0.317057 0.109 Uiso 1 1 calc R . . . .
C20 C 0.7357(6) 0.3174(10) 0.3929(7) 0.083(3) Uani 1 1 d . . . . .
H20 H 0.767262 0.303567 0.377985 0.100 Uiso 1 1 calc R . . . .
C21 C 0.7847(7) 0.5663(12) 0.3909(7) 0.092(4) Uani 1 1 d . . . . .
H21 H 0.755895 0.518881 0.369611 0.110 Uiso 1 1 calc R . . . .
C22 C 0.7761(9) 0.6503(13) 0.3597(9) 0.104(5) Uani 1 1 d . . . . .
H22 H 0.739010 0.661826 0.320974 0.125 Uiso 1 1 calc R . . . .
C23 C 0.8193(11) 0.7138(13) 0.3838(11) 0.118(6) Uani 1 1 d . . . . .
H23 H 0.815750 0.769312 0.360863 0.141 Uiso 1 1 calc R . . . .
C25 C 0.8754(6) 0.6164(9) 0.4766(7) 0.074(3) Uani 1 1 d . . . . .
C26 C 0.9307(6) 0.5916(9) 0.5436(7) 0.077(3) Uani 1 1 d . . . . .
C27 C 0.9795(6) 0.6523(10) 0.5765(7) 0.084(4) Uani 1 1 d . . . . .
H27 H 0.980384 0.709974 0.557959 0.101 Uiso 1 1 calc R . . . .
C28 C 1.0278(8) 0.6265(16) 0.6382(10) 0.115(6) Uani 1 1 d . . . . .
H28 H 1.060177 0.667884 0.662802 0.138 Uiso 1 1 calc R . . . .
C29 C 1.0270(6) 0.5411(14) 0.6616(8) 0.094(5) Uani 1 1 d . . . . .
H29 H 1.059846 0.521589 0.701865 0.113 Uiso 1 1 calc R . . . .
C30 C 0.9772(6) 0.4828(12) 0.6257(7) 0.089(4) Uani 1 1 d . . . . .
H30 H 0.977465 0.423195 0.642018 0.107 Uiso 1 1 calc R . . . .
C31 C 0.8752(8) 0.2810(13) 0.6289(8) 0.097(4) Uani 1 1 d . . . . .
H31 H 0.863523 0.328599 0.650197 0.116 Uiso 1 1 calc R . . . .
C32 C 0.8895(9) 0.1961(13) 0.6589(9) 0.105(5) Uani 1 1 d . . . . .
H32 H 0.883888 0.184885 0.698106 0.125 Uiso 1 1 calc R . . . .
C33 C 0.9117(9) 0.1284(14) 0.6316(10) 0.116(6) Uani 1 1 d . . . . .
H33 H 0.925483 0.072518 0.654158 0.139 Uiso 1 1 calc R . . . .
C34 C 0.8724(9) 0.6967(11) 0.4461(9) 0.099(4) Uani 1 1 d . . . . .
H34 H 0.904387 0.740957 0.465218 0.118 Uiso 1 1 calc R . . . .
C35 C 0.8996(6) 0.2306(8) 0.5423(5) 0.070(3) Uani 1 1 d D . . . .
C36 C 0.9042(5) 0.2557(9) 0.4776(5) 0.075(3) Uani 1 1 d D . . . .
C37 C 0.9236(8) 0.1923(10) 0.4415(8) 0.093(4) Uani 1 1 d . . . . .
H37 H 0.934845 0.132434 0.457853 0.111 Uiso 1 1 calc R . . . .
C38 C 0.9263(7) 0.2174(11) 0.3828(8) 0.085(4) Uani 1 1 d . . . . .
H38 H 0.937329 0.174992 0.357349 0.102 Uiso 1 1 calc R . . . .
C39 C 0.9120(7) 0.3078(13) 0.3623(7) 0.094(4) Uani 1 1 d . . . . .
H39 H 0.914962 0.328616 0.323322 0.113 Uiso 1 1 calc R . . . .
C40 C 0.8929(6) 0.3680(11) 0.4007(7) 0.085(4) Uani 1 1 d . . . . .
H40 H 0.882203 0.428790 0.386346 0.102 Uiso 1 1 calc R . . . .
Zn02 Zn 0.64965(7) 0.46017(11) -0.07618(7) 0.0767(5) Uani 1 1 d . . . . .
N11A N 0.6331(6) 0.5797(8) -0.0280(6) 0.079(3) Uani 1 1 d . . . . .
N12A N 0.5496(5) 0.4921(8) -0.1393(5) 0.077(3) Uani 1 1 d . . . . .
N21A N 0.6937(6) 0.5361(9) -0.1291(5) 0.086(3) Uani 1 1 d . . . . .
N22A N 0.7504(5) 0.4506(10) -0.0099(5) 0.091(3) Uani 1 1 d . . . . .
N31A N 0.6230(5) 0.3633(9) -0.0158(5) 0.081(3) Uani 1 1 d . . . . .
N32A N 0.6488(5) 0.3308(9) -0.1243(5) 0.079(3) Uani 1 1 d . . . . .
C11A C 0.6770(9) 0.6212(12) 0.0251(9) 0.104(5) Uani 1 1 d . . . . .
H11A H 0.718083 0.596106 0.045570 0.125 Uiso 1 1 calc R . . . .
C12A C 0.6627(9) 0.7030(13) 0.0511(9) 0.105(5) Uani 1 1 d . . . . .
H12A H 0.693741 0.730390 0.089417 0.126 Uiso 1 1 calc R . . . .
C13A C 0.6040(10) 0.7417(13) 0.0205(10) 0.107(5) Uani 1 1 d . . . . .
H13A H 0.594304 0.796607 0.036520 0.129 Uiso 1 1 calc R . . . .
C14A C 0.5592(9) 0.6982(11) -0.0347(8) 0.097(4) Uani 1 1 d . . . . .
H14A H 0.518848 0.724971 -0.057085 0.117 Uiso 1 1 calc R . . . .
C15A C 0.5722(7) 0.6167(10) -0.0577(7) 0.081(3) Uani 1 1 d . . . . .
C16A C 0.5255(6) 0.5624(9) -0.1163(6) 0.074(3) Uani 1 1 d . . . . .
C17A C 0.4603(8) 0.5818(13) -0.1412(8) 0.099(4) Uani 1 1 d . . . . .
H17A H 0.444703 0.630252 -0.124220 0.119 Uiso 1 1 calc R . . . .
C18A C 0.4202(8) 0.5260(14) -0.1921(9) 0.105(5) Uani 1 1 d . . . . .
H18A H 0.376219 0.537369 -0.210450 0.126 Uiso 1 1 calc R . . . .
C19A C 0.4426(7) 0.4544(13) -0.2166(7) 0.097(4) Uani 1 1 d . . . . .
H19A H 0.414922 0.416664 -0.250972 0.116 Uiso 1 1 calc R . . . .
C20A C 0.5096(7) 0.4398(12) -0.1875(7) 0.095(4) Uani 1 1 d . . . . .
H20A H 0.526041 0.390934 -0.203322 0.114 Uiso 1 1 calc R . . . .
C21A C 0.6640(8) 0.5861(13) -0.1830(8) 0.099(5) Uani 1 1 d . . . . .
H21A H 0.619351 0.584774 -0.203666 0.119 Uiso 1 1 calc R . . . .
C22A C 0.6961(10) 0.6411(15) -0.2107(10) 0.116(6) Uani 1 1 d . . . . .
H22A H 0.673436 0.681030 -0.246132 0.139 Uiso 1 1 calc R . . . .
C23A C 0.7588(11) 0.6366(13) -0.1866(11) 0.115(6) Uani 1 1 d . . . . .
H23A H 0.780948 0.669876 -0.206654 0.138 Uiso 1 1 calc R . . . .
C24A C 0.7913(9) 0.5820(14) -0.1314(9) 0.109(5) Uani 1 1 d . . . . .
H24A H 0.835873 0.578331 -0.113838 0.131 Uiso 1 1 calc R . . . .
C25A C 0.7593(7) 0.5333(9) -0.1021(7) 0.079(3) Uani 1 1 d . . . . .
C26A C 0.7895(7) 0.4814(10) -0.0378(7) 0.091(4) Uani 1 1 d . . . . .
C27A C 0.8579(8) 0.4697(13) -0.0082(10) 0.109(5) Uani 1 1 d . . . . .
H27A H 0.883817 0.488927 -0.029204 0.130 Uiso 1 1 calc R . . . .
C28A C 0.8832(9) 0.4254(14) 0.0574(10) 0.117(6) Uani 1 1 d . . . . .
H28A H 0.927349 0.418284 0.080822 0.141 Uiso 1 1 calc R . . . .
C29A C 0.8439(10) 0.3936(15) 0.0859(9) 0.114(6) Uani 1 1 d . . . . .
H29A H 0.860810 0.366310 0.128412 0.137 Uiso 1 1 calc R . . . .
C30A C 0.7781(8) 0.4035(12) 0.0493(7) 0.099(5) Uani 1 1 d . . . . .
H30A H 0.751185 0.376141 0.066417 0.118 Uiso 1 1 calc R . . . .
C31A C 0.6098(8) 0.3870(12) 0.0358(8) 0.093(4) Uani 1 1 d . . . . .
H31A H 0.615485 0.447892 0.051008 0.112 Uiso 1 1 calc R . . . .
C32A C 0.5878(10) 0.3213(16) 0.0670(9) 0.110(5) Uani 1 1 d . . . . .
H32A H 0.581957 0.336682 0.105475 0.132 Uiso 1 1 calc R . . . .
C33A C 0.5751(11) 0.2376(18) 0.0424(10) 0.123(6) Uani 1 1 d . . . . .
H33A H 0.554855 0.195421 0.059236 0.148 Uiso 1 1 calc R . . . .
C34A C 0.5920(8) 0.2129(13) -0.0082(9) 0.104(5) Uani 1 1 d . . . . .
H34A H 0.588009 0.151497 -0.022284 0.125 Uiso 1 1 calc R . . . .
C35A C 0.6146(7) 0.2768(10) -0.0385(6) 0.077(3) Uani 1 1 d . . . . .
C36A C 0.6358(6) 0.2571(10) -0.0967(6) 0.076(3) Uani 1 1 d . . . . .
C37A C 0.6383(7) 0.1684(11) -0.1164(8) 0.093(4) Uani 1 1 d . . . . .
H37A H 0.627697 0.119312 -0.095446 0.112 Uiso 1 1 calc R . . . .
C38A C 0.6563(8) 0.1531(14) -0.1664(10) 0.111(6) Uani 1 1 d . . . . .
H38A H 0.658537 0.092952 -0.180505 0.133 Uiso 1 1 calc R . . . .
C39A C 0.6718(8) 0.2283(13) -0.1977(8) 0.101(5) Uani 1 1 d . . . . .
H39A H 0.684727 0.220050 -0.232562 0.121 Uiso 1 1 calc R . . . .
C40A C 0.6669(9) 0.3159(12) -0.1735(8) 0.097(4) Uani 1 1 d . . . . .
H40A H 0.676865 0.366989 -0.193254 0.116 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9555(2) 0.6444(3) -0.2025(2) 0.1054(12) Uani 1 1 d . . . . .
O21A O 0.8935(9) 0.652(2) -0.2048(11) 0.210(11) Uani 1 1 d . . . . .
O22A O 0.9824(10) 0.7282(13) -0.1896(18) 0.259(15) Uani 1 1 d . . . . .
O23A O 0.947(2) 0.598(3) -0.257(2) 0.34(2) Uani 1 1 d . . . . .
O24A O 0.9940(12) 0.5904(16) -0.1521(15) 0.276(18) Uani 1 1 d . . . . .
Cl2 Cl 0.6558(3) 0.8274(4) 0.2033(3) 0.1249(16) Uani 1 1 d . . . . .
O11A O 0.667(2) 0.8650(18) 0.2611(12) 0.294(19) Uani 1 1 d . . . . .
O12A O 0.6724(12) 0.8702(13) 0.1575(9) 0.182(8) Uani 1 1 d . . . . .
O13A O 0.5870(17) 0.820(3) 0.173(3) 0.32(2) Uani 1 1 d . . . . .
O14A O 0.6639(11) 0.7327(13) 0.2027(9) 0.175(7) Uani 1 1 d . . . . .
Cl11 Cl 0.45350(16) 0.4265(3) 0.3671(2) 0.0902(9) Uani 1 1 d . . . . .
O11 O 0.510(3) 0.461(4) 0.434(3) 0.27(2) Uiso 0.67(3) 1 d . U P A 1
O12 O 0.411(2) 0.489(4) 0.315(3) 0.25(2) Uiso 0.67(3) 1 d . U P A 1
O13 O 0.4886(17) 0.389(3) 0.337(2) 0.206(15) Uiso 0.67(3) 1 d . . P A 1
O14 O 0.4082(19) 0.365(3) 0.357(2) 0.196(14) Uiso 0.67(3) 1 d . . P A 1
O11D O 0.457(2) 0.493(3) 0.423(2) 0.124(16) Uiso 0.33(3) 1 d . . P A 2
O12D O 0.420(3) 0.508(5) 0.380(4) 0.16(2) Uiso 0.33(3) 1 d . . P A 2
O13D O 0.382(2) 0.407(4) 0.321(3) 0.143(18) Uiso 0.33(3) 1 d . . P A 2
O14D O 0.497(5) 0.354(8) 0.403(5) 0.25(4) Uiso 0.33(3) 1 d . . P A 2
Cl21 Cl 0.76201(17) 0.4364(3) 0.22186(16) 0.0935(10) Uani 1 1 d . . . . .
O21 O 0.7316(9) 0.409(2) 0.2609(8) 0.217(12) Uani 1 1 d . . . . .
O22 O 0.8179(7) 0.4868(16) 0.2615(9) 0.200(11) Uani 1 1 d . . . . .
O23 O 0.7244(7) 0.4928(15) 0.1658(7) 0.160(7) Uani 1 1 d . . . . .
O24 O 0.780(2) 0.358(2) 0.1993(14) 0.287(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 2.135(10) . ?
Zn1 N12 2.168(9) . ?
Zn1 N21 2.198(10) . ?
Zn1 N22 2.124(10) . ?
Zn1 N31 2.163(10) . ?
Zn1 N32 2.174(10) . ?
N11 C11 1.357(18) . ?
N11 C15 1.327(15) . ?
N12 C16 1.367(16) . ?
N12 C20 1.341(17) . ?
N21 C21 1.296(18) . ?
N21 C25 1.334(17) . ?
N22 C26 1.319(18) . ?
N22 C30 1.365(17) . ?
N31 C31 1.360(18) . ?
N31 C35 1.329(16) . ?
N32 C36 1.306(16) . ?
N32 C40 1.303(17) . ?
C1 C33 1.36(3) . ?
C1 C35 1.39(2) . ?
C11 C12 1.39(2) . ?
C12 C13 1.30(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.398(18) . ?
C15 C16 1.479(18) . ?
C16 C17 1.395(19) . ?
C17 C18 1.43(2) . ?
C18 C19 1.35(2) . ?
C19 C20 1.38(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.29(3) . ?
C23 C34 1.42(3) . ?
C25 C26 1.525(19) . ?
C25 C34 1.32(2) . ?
C26 C27 1.365(18) . ?
C27 C28 1.39(3) . ?
C28 C29 1.34(3) . ?
C29 C30 1.37(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.35(3) . ?
C35 C36 1.500(3) . ?
C36 C37 1.396(19) . ?
C37 C38 1.35(2) . ?
C38 C39 1.38(2) . ?
C39 C40 1.40(2) . ?
Zn02 N11A 2.136(11) . ?
Zn02 N12A 2.175(11) . ?
Zn02 N21A 2.127(12) . ?
Zn02 N22A 2.157(11) . ?
Zn02 N31A 2.175(12) . ?
Zn02 N32A 2.139(12) . ?
N11A C11A 1.318(19) . ?
N11A C15A 1.377(18) . ?
N12A C16A 1.348(17) . ?
N12A C20A 1.309(17) . ?
N21A C21A 1.30(2) . ?
N21A C25A 1.367(18) . ?
N22A C26A 1.35(2) . ?
N22A C30A 1.360(19) . ?
N31A C31A 1.325(18) . ?
N31A C35A 1.327(18) . ?
N32A C36A 1.316(18) . ?
N32A C40A 1.318(18) . ?
C11A C12A 1.41(2) . ?
C12A C13A 1.35(3) . ?
C13A C14A 1.37(2) . ?
C14A C15A 1.36(2) . ?
C15A C16A 1.50(2) . ?
C16A C17A 1.39(2) . ?
C17A C18A 1.37(2) . ?
C18A C19A 1.36(3) . ?
C19A C20A 1.41(2) . ?
C21A C22A 1.38(2) . ?
C22A C23A 1.31(3) . ?
C23A C24A 1.37(3) . ?
C24A C25A 1.35(2) . ?
C25A C26A 1.48(2) . ?
C26A C27A 1.43(2) . ?
C27A C28A 1.45(3) . ?
C28A C29A 1.37(3) . ?
C29A C30A 1.39(2) . ?
C31A C32A 1.38(3) . ?
C32A C33A 1.31(3) . ?
C33A C34A 1.36(2) . ?
C34A C35A 1.36(2) . ?
C35A C36A 1.562(19) . ?
C36A C37A 1.36(2) . ?
C37A C38A 1.33(2) . ?
C38A C39A 1.40(3) . ?
C39A C40A 1.40(2) . ?
Cl1 O21A 1.406(16) . ?
Cl1 O22A 1.335(18) . ?
Cl1 O23A 1.31(2) . ?
Cl1 O24A 1.335(19) . ?
Cl2 O11A 1.294(17) . ?
Cl2 O12A 1.355(16) . ?
Cl2 O13A 1.44(4) . ?
Cl2 O14A 1.382(19) . ?
Cl11 O11 1.58(5) . ?
Cl11 O12 1.46(5) . ?
Cl11 O13 1.34(4) . ?
Cl11 O14 1.32(4) . ?
Cl11 O11D 1.53(5) . ?
Cl11 O12D 1.50(6) . ?
Cl11 O13D 1.55(5) . ?
Cl11 O14D 1.44(11) . ?
O11D O12D 0.99(7) . ?
Cl21 O21 1.364(14) . ?
Cl21 O22 1.411(15) . ?
Cl21 O23 1.421(15) . ?
Cl21 O24 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Zn1 N12 76.3(4) . . ?
N11 Zn1 N21 94.8(4) . . ?
N11 Zn1 N31 93.8(4) . . ?
N11 Zn1 N32 163.3(4) . . ?
N12 Zn1 N21 94.1(4) . . ?
N12 Zn1 N32 91.4(4) . . ?
N22 Zn1 N11 94.8(4) . . ?
N22 Zn1 N12 166.2(4) . . ?
N22 Zn1 N21 75.9(4) . . ?
N22 Zn1 N31 98.7(4) . . ?
N22 Zn1 N32 99.3(4) . . ?
N31 Zn1 N12 92.5(4) . . ?
N31 Zn1 N21 170.2(4) . . ?
N31 Zn1 N32 75.3(4) . . ?
N32 Zn1 N21 97.3(4) . . ?
C11 N11 Zn1 125.1(9) . . ?
C15 N11 Zn1 117.0(8) . . ?
C15 N11 C11 117.9(11) . . ?
C16 N12 Zn1 114.8(8) . . ?
C20 N12 Zn1 126.5(8) . . ?
C20 N12 C16 118.6(10) . . ?
C21 N21 Zn1 126.8(10) . . ?
C21 N21 C25 118.2(12) . . ?
C25 N21 Zn1 115.0(8) . . ?
C26 N22 Zn1 118.4(9) . . ?
C26 N22 C30 116.6(12) . . ?
C30 N22 Zn1 125.0(10) . . ?
C31 N31 Zn1 125.9(10) . . ?
C35 N31 Zn1 116.7(7) . . ?
C35 N31 C31 117.4(12) . . ?
C36 N32 Zn1 115.5(8) . . ?
C40 N32 Zn1 123.0(9) . . ?
C40 N32 C36 120.8(12) . . ?
C33 C1 C35 118.3(16) . . ?
N11 C11 C12 122.4(15) . . ?
C13 C12 C11 118.0(16) . . ?
C12 C13 C14 122.5(14) . . ?
C13 C14 C15 117.3(14) . . ?
N11 C15 C14 121.9(13) . . ?
N11 C15 C16 116.3(10) . . ?
C14 C15 C16 121.7(12) . . ?
N12 C16 C15 115.5(10) . . ?
N12 C16 C17 121.0(13) . . ?
C17 C16 C15 123.5(13) . . ?
C16 C17 C18 117.7(15) . . ?
C19 C18 C17 121.0(13) . . ?
C18 C19 C20 117.5(15) . . ?
N12 C20 C19 124.1(14) . . ?
N21 C21 C22 122.4(16) . . ?
C23 C22 C21 120.2(18) . . ?
C22 C23 C34 118.2(17) . . ?
N21 C25 C26 115.5(11) . . ?
C34 C25 N21 122.1(14) . . ?
C34 C25 C26 122.4(14) . . ?
N22 C26 C25 115.1(11) . . ?
N22 C26 C27 123.3(13) . . ?
C27 C26 C25 121.6(13) . . ?
C26 C27 C28 118.9(15) . . ?
C29 C28 C27 119.0(15) . . ?
C28 C29 C30 119.3(15) . . ?
N22 C30 C29 122.7(16) . . ?
N31 C31 C32 121.8(17) . . ?
C33 C32 C31 119.9(16) . . ?
C32 C33 C1 119.6(16) . . ?
C25 C34 C23 118.6(16) . . ?
N31 C35 C1 122.5(11) . . ?
N31 C35 C36 114.5(10) . . ?
C1 C35 C36 122.9(13) . . ?
N32 C36 C35 117.1(11) . . ?
N32 C36 C37 120.5(11) . . ?
C37 C36 C35 122.4(12) . . ?
C38 C37 C36 120.5(14) . . ?
C37 C38 C39 117.6(14) . . ?
C38 C39 C40 119.2(15) . . ?
N32 C40 C39 121.3(15) . . ?
N11A Zn02 N12A 77.5(4) . . ?
N11A Zn02 N22A 94.7(5) . . ?
N11A Zn02 N31A 94.1(5) . . ?
N11A Zn02 N32A 168.6(4) . . ?
N12A Zn02 N31A 91.8(4) . . ?
N21A Zn02 N11A 94.1(5) . . ?
N21A Zn02 N12A 99.3(4) . . ?
N21A Zn02 N22A 77.2(5) . . ?
N21A Zn02 N31A 167.5(5) . . ?
N21A Zn02 N32A 95.4(5) . . ?
N22A Zn02 N12A 171.3(5) . . ?
N22A Zn02 N31A 92.7(5) . . ?
N32A Zn02 N12A 94.8(4) . . ?
N32A Zn02 N22A 93.5(4) . . ?
N32A Zn02 N31A 77.7(4) . . ?
C11A N11A Zn02 124.8(11) . . ?
C11A N11A C15A 119.3(13) . . ?
C15A N11A Zn02 115.8(9) . . ?
C16A N12A Zn02 114.3(8) . . ?
C20A N12A Zn02 125.8(10) . . ?
C20A N12A C16A 118.5(12) . . ?
C21A N21A Zn02 125.9(11) . . ?
C21A N21A C25A 118.2(13) . . ?
C25A N21A Zn02 115.9(9) . . ?
C26A N22A Zn02 113.8(9) . . ?
C26A N22A C30A 117.3(13) . . ?
C30A N22A Zn02 127.7(11) . . ?
C31A N31A Zn02 124.6(11) . . ?
C31A N31A C35A 120.7(13) . . ?
C35A N31A Zn02 114.4(9) . . ?
C36A N32A Zn02 116.2(8) . . ?
C36A N32A C40A 116.5(14) . . ?
C40A N32A Zn02 126.8(11) . . ?
N11A C11A C12A 120.9(17) . . ?
C13A C12A C11A 120.1(16) . . ?
C12A C13A C14A 118.2(16) . . ?
C15A C14A C13A 121.5(17) . . ?
N11A C15A C16A 114.9(12) . . ?
C14A C15A N11A 119.7(14) . . ?
C14A C15A C16A 125.3(14) . . ?
N12A C16A C15A 117.0(11) . . ?
N12A C16A C17A 123.2(13) . . ?
C17A C16A C15A 119.7(13) . . ?
C18A C17A C16A 116.6(17) . . ?
C19A C18A C17A 122.0(16) . . ?
C18A C19A C20A 117.2(14) . . ?
N12A C20A C19A 122.6(15) . . ?
N21A C21A C22A 122.6(16) . . ?
C23A C22A C21A 119.4(17) . . ?
C22A C23A C24A 119.0(18) . . ?
C25A C24A C23A 120.7(18) . . ?
N21A C25A C26A 114.7(13) . . ?
C24A C25A N21A 119.7(14) . . ?
C24A C25A C26A 125.3(14) . . ?
N22A C26A C25A 117.2(12) . . ?
N22A C26A C27A 124.3(15) . . ?
C27A C26A C25A 118.5(15) . . ?
C26A C27A C28A 114.1(17) . . ?
C29A C28A C27A 122.0(16) . . ?
C28A C29A C30A 117.9(17) . . ?
N22A C30A C29A 124.1(17) . . ?
N31A C31A C32A 120.0(16) . . ?
C33A C32A C31A 119.9(16) . . ?
C32A C33A C34A 119(2) . . ?
C35A C34A C33A 120.7(19) . . ?
N31A C35A C34A 119.0(14) . . ?
N31A C35A C36A 115.4(12) . . ?
C34A C35A C36A 125.5(13) . . ?
N32A C36A C35A 115.3(12) . . ?
N32A C36A C37A 124.8(13) . . ?
C37A C36A C35A 119.8(14) . . ?
C38A C37A C36A 118.8(17) . . ?
C37A C38A C39A 119.7(16) . . ?
C40A C39A C38A 116.2(15) . . ?
N32A C40A C39A 124.0(17) . . ?
O22A Cl1 O21A 107.7(18) . . ?
O22A Cl1 O24A 105.6(15) . . ?
O23A Cl1 O21A 104(2) . . ?
O23A Cl1 O22A 122(2) . . ?
O23A Cl1 O24A 105(3) . . ?
O24A Cl1 O21A 113(2) . . ?
O11A Cl2 O12A 121.3(15) . . ?
O11A Cl2 O13A 103(2) . . ?
O11A Cl2 O14A 116.8(16) . . ?
O12A Cl2 O13A 107(2) . . ?
O12A Cl2 O14A 111.4(13) . . ?
O14A Cl2 O13A 92.6(18) . . ?
O12 Cl11 O11 123(3) . . ?
O13 Cl11 O11 99(3) . . ?
O13 Cl11 O12 102(3) . . ?
O14 Cl11 O11 131(3) . . ?
O14 Cl11 O12 94(3) . . ?
O14 Cl11 O13 104(2) . . ?
O11D Cl11 O13D 109(3) . . ?
O12D Cl11 O11D 38(3) . . ?
O12D Cl11 O13D 77(3) . . ?
O14D Cl11 O11D 104(5) . . ?
O14D Cl11 O12D 140(5) . . ?
O14D Cl11 O13D 122(5) . . ?
O12D O11D Cl11 69(5) . . ?
O11D O12D Cl11 73(5) . . ?
O21 Cl21 O22 109.7(12) . . ?
O21 Cl21 O23 114.6(13) . . ?
O21 Cl21 O24 107(2) . . ?
O22 Cl21 O23 107.5(11) . . ?
O24 Cl21 O22 108(2) . . ?
O24 Cl21 O23 109.4(14) . . ?

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
Zn1 N11 C11 C12 -178.0(11) . . . . ?
Zn1 N11 C15 C14 176.7(11) . . . . ?
Zn1 N11 C15 C16 -0.8(14) . . . . ?
Zn1 N12 C16 C15 -1.9(13) . . . . ?
Zn1 N12 C16 C17 178.0(11) . . . . ?
Zn1 N12 C20 C19 -179.1(11) . . . . ?
Zn1 N21 C21 C22 173.9(13) . . . . ?
Zn1 N21 C25 C26 3.2(13) . . . . ?
Zn1 N21 C25 C34 -179.5(11) . . . . ?
Zn1 N22 C26 C25 -0.3(14) . . . . ?
Zn1 N22 C26 C27 179.1(10) . . . . ?
Zn1 N22 C30 C29 -178.2(10) . . . . ?
Zn1 N31 C31 C32 173.2(13) . . . . ?
Zn1 N31 C35 C1 -172.3(11) . . . . ?
Zn1 N31 C35 C36 4.3(13) . . . . ?
Zn1 N32 C36 C35 -9.5(13) . . . . ?
Zn1 N32 C36 C37 171.3(10) . . . . ?
Zn1 N32 C40 C39 -170.5(10) . . . . ?
N11 C11 C12 C13 3(2) . . . . ?
N11 C15 C16 N12 1.9(16) . . . . ?
N11 C15 C16 C17 -178.1(13) . . . . ?
N12 C16 C17 C18 1(2) . . . . ?
N21 C21 C22 C23 8(3) . . . . ?
N21 C25 C26 N22 -2.0(16) . . . . ?
N21 C25 C26 C27 178.6(12) . . . . ?
N21 C25 C34 C23 3(2) . . . . ?
N22 C26 C27 C28 -1(2) . . . . ?
N31 C31 C32 C33 6(3) . . . . ?
N31 C35 C36 N32 3.6(15) . . . . ?
N31 C35 C36 C37 -177.2(12) . . . . ?
N32 C36 C37 C38 -2(2) . . . . ?
C1 C35 C36 N32 -179.9(12) . . . . ?
C1 C35 C36 C37 -1(2) . . . . ?
C11 N11 C15 C14 -0.7(19) . . . . ?
C11 N11 C15 C16 -178.3(11) . . . . ?
C11 C12 C13 C14 -3(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 N11 0(2) . . . . ?
C13 C14 C15 C16 177.6(13) . . . . ?
C14 C15 C16 N12 -175.7(12) . . . . ?
C14 C15 C16 C17 4(2) . . . . ?
C15 N11 C11 C12 -1(2) . . . . ?
C15 C16 C17 C18 -178.9(13) . . . . ?
C16 N12 C20 C19 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 N12 1(2) . . . . ?
C20 N12 C16 C15 179.2(11) . . . . ?
C20 N12 C16 C17 -0.9(19) . . . . ?
C21 N21 C25 C26 -177.7(12) . . . . ?
C21 N21 C25 C34 0(2) . . . . ?
C21 C22 C23 C34 -6(3) . . . . ?
C22 C23 C34 C25 0(3) . . . . ?
C25 N21 C21 C22 -5(2) . . . . ?
C25 C26 C27 C28 178.6(13) . . . . ?
C26 N22 C30 C29 4(2) . . . . ?
C26 C25 C34 C23 179.9(13) . . . . ?
C26 C27 C28 C29 4(2) . . . . ?
C27 C28 C29 C30 -3(3) . . . . ?
C28 C29 C30 N22 -1(2) . . . . ?
C30 N22 C26 C25 177.5(11) . . . . ?
C30 N22 C26 C27 -3.1(19) . . . . ?
C31 N31 C35 C1 6(2) . . . . ?
C31 N31 C35 C36 -177.1(11) . . . . ?
C31 C32 C33 C1 -6(3) . . . . ?
C33 C1 C35 N31 -7(2) . . . . ?
C33 C1 C35 C36 176.4(14) . . . . ?
C34 C25 C26 N22 -179.3(13) . . . . ?
C34 C25 C26 C27 1.4(19) . . . . ?
C35 N31 C31 C32 -5(2) . . . . ?
C35 C1 C33 C32 7(3) . . . . ?
C35 C36 C37 C38 179.1(13) . . . . ?
C36 N32 C40 C39 -0.3(19) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C38 C39 C40 N32 2(2) . . . . ?
C40 N32 C36 C35 179.5(11) . . . . ?
C40 N32 C36 C37 0.3(18) . . . . ?
Zn02 N11A C11A C12A 176.2(13) . . . . ?
Zn02 N11A C15A C14A -173.2(11) . . . . ?
Zn02 N11A C15A C16A 4.6(15) . . . . ?
Zn02 N12A C16A C15A 8.7(14) . . . . ?
Zn02 N12A C16A C17A -167.0(11) . . . . ?
Zn02 N12A C20A C19A 165.9(11) . . . . ?
Zn02 N21A C21A C22A 173.2(15) . . . . ?
Zn02 N21A C25A C24A -178.0(12) . . . . ?
Zn02 N21A C25A C26A -3.0(15) . . . . ?
Zn02 N22A C26A C25A 11.9(15) . . . . ?
Zn02 N22A C26A C27A -170.3(12) . . . . ?
Zn02 N22A C30A C29A 173.7(13) . . . . ?
Zn02 N31A C31A C32A 174.2(12) . . . . ?
Zn02 N31A C35A C34A -173.8(11) . . . . ?
Zn02 N31A C35A C36A 9.3(14) . . . . ?
Zn02 N32A C36A C35A 7.3(14) . . . . ?
Zn02 N32A C36A C37A -174.2(11) . . . . ?
Zn02 N32A C40A C39A 172.6(12) . . . . ?
N11A C11A C12A C13A -2(3) . . . . ?
N11A C15A C16A N12A -9.0(17) . . . . ?
N11A C15A C16A C17A 166.8(13) . . . . ?
N12A C16A C17A C18A -1(2) . . . . ?
N21A C21A C22A C23A 7(3) . . . . ?
N21A C25A C26A N22A -6.1(18) . . . . ?
N21A C25A C26A C27A 176.0(13) . . . . ?
N22A C26A C27A C28A -3(2) . . . . ?
N31A C31A C32A C33A -5(3) . . . . ?
N31A C35A C36A N32A -11.3(17) . . . . ?
N31A C35A C36A C37A 170.2(13) . . . . ?
N32A C36A C37A C38A 1(2) . . . . ?
C11A N11A C15A C14A 4(2) . . . . ?
C11A N11A C15A C16A -178.2(13) . . . . ?
C11A C12A C13A C14A 2(3) . . . . ?
C12A C13A C14A C15A 2(3) . . . . ?
C13A C14A C15A N11A -5(2) . . . . ?
C13A C14A C15A C16A 177.9(15) . . . . ?
C14A C15A C16A N12A 168.7(14) . . . . ?
C14A C15A C16A C17A -16(2) . . . . ?
C15A N11A C11A C12A -1(2) . . . . ?
C15A C16A C17A C18A -176.2(14) . . . . ?
C16A N12A C20A C19A 0(2) . . . . ?
C16A C17A C18A C19A 1(2) . . . . ?
C17A C18A C19A C20A 0(3) . . . . ?
C18A C19A C20A N12A 0(2) . . . . ?
C20A N12A C16A C15A 175.7(12) . . . . ?
C20A N12A C16A C17A 0(2) . . . . ?
C21A N21A C25A C24A 0(2) . . . . ?
C21A N21A C25A C26A 175.1(14) . . . . ?
C21A C22A C23A C24A -4(3) . . . . ?
C22A C23A C24A C25A 0(3) . . . . ?
C23A C24A C25A N21A 2(2) . . . . ?
C23A C24A C25A C26A -172.2(15) . . . . ?
C24A C25A C26A N22A 168.5(15) . . . . ?
C24A C25A C26A C27A -9(2) . . . . ?
C25A N21A C21A C22A -5(3) . . . . ?
C25A C26A C27A C28A 174.7(14) . . . . ?
C26A N22A C30A C29A 7(2) . . . . ?
C26A C27A C28A C29A 3(3) . . . . ?
C27A C28A C29A C30A 1(3) . . . . ?
C28A C29A C30A N22A -7(3) . . . . ?
C30A N22A C26A C25A -179.5(13) . . . . ?
C30A N22A C26A C27A -2(2) . . . . ?
C31A N31A C35A C34A 0(2) . . . . ?
C31A N31A C35A C36A -176.5(12) . . . . ?
C31A C32A C33A C34A 9(3) . . . . ?
C32A C33A C34A C35A -8(3) . . . . ?
C33A C34A C35A N31A 3(2) . . . . ?
C33A C34A C35A C36A 179.7(16) . . . . ?
C34A C35A C36A N32A 172.0(14) . . . . ?
C34A C35A C36A C37A -7(2) . . . . ?
C35A N31A C31A C32A 1(2) . . . . ?
C35A C36A C37A C38A 179.7(13) . . . . ?
C36A N32A C40A C39A 1(2) . . . . ?
C36A C37A C38A C39A 0(2) . . . . ?
C37A C38A C39A C40A 0(2) . . . . ?
C38A C39A C40A N32A 0(3) . . . . ?
C40A N32A C36A C35A 180.0(12) . . . . ?
C40A N32A C36A C37A -2(2) . . . . ?
O13D Cl11 O11D O12D -36(6) . . . . ?
O13D Cl11 O12D O11D 146(5) . . . . ?
O14D Cl11 O11D O12D -167(6) . . . . ?
O14D Cl11 O12D O11D 20(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.027 0.582 0.276 65.1 15.6 ?
2 -0.027 0.582 0.724 65.1 15.5 ?
3 0.000 0.742 0.500 50.3 13.8 ?
4 0.244 0.440 0.997 20.0 1.4 ?
5 0.256 0.940 0.003 20.0 1.4 ?
6 0.473 0.082 0.724 65.1 15.5 ?
7 0.527 0.082 0.276 65.1 15.6 ?
8 0.500 0.242 0.500 50.3 13.8 ?
9 0.756 0.440 0.003 20.0 1.4 ?
10 0.744 0.940 0.997 20.0 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.967
_oxdiff_exptl_absorpt_empirical_full_min 0.654
####################################################################### 
# 
# 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_ms_rh_znbpyclo4_340k_autored
_database_code_depnum_ccdc_archive 'CCDC 2376340'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N6 Zn, 2(Cl O4)'
_chemical_formula_sum            'C30 H24 Cl2 N6 O8 Zn'
_chemical_formula_weight         732.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.5478(6)
_cell_length_b                   10.8370(4)
_cell_length_c                   16.1007(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.106(3)
_cell_angle_gamma                90
_cell_volume                     3061.23(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    340.00(10)
_cell_measurement_theta_max      20.1990
_cell_measurement_theta_min      2.1870
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25  20.08  124
  2  φ    -49.73 134.27   1.00    2.00   9.42 -12.98 -31.50    --   184
  3  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25 -33.92  124
  4  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25 173.08  124
  5  ω   -108.63  15.37   1.00    2.00    --  -12.98 -59.25  71.08  124
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129128000
_diffrn_orient_matrix_UB_12      -0.0550762000
_diffrn_orient_matrix_UB_13      -0.0194624000
_diffrn_orient_matrix_UB_21      -0.0061923000
_diffrn_orient_matrix_UB_22      -0.0267274000
_diffrn_orient_matrix_UB_23      0.0395229000
_diffrn_orient_matrix_UB_31      -0.0378028000
_diffrn_orient_matrix_UB_32      0.0231783000
_diffrn_orient_matrix_UB_33      -0.0007168000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1943
_reflns_number_total             2688
_reflns_odcompleteness_completeness 89.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.25
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.037
_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)+(0.0754P)²+4.2881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C20(H20), C17(H17), C21(H21), C24(H24), C22(H22), C19(H19),
 C23(H23), C14(H14), C18(H18), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.52312(6) 0.750000 0.0497(3) Uani 1 2 d S T P . .
Cl11 Cl 0.32538(8) 0.00851(12) 0.36498(8) 0.0734(4) Uani 1 1 d . . . . .
N21 N 0.54210(18) 0.6772(3) 0.8191(2) 0.0495(8) Uani 1 1 d . . . . .
N11 N 0.43723(19) 0.3812(3) 0.6846(2) 0.0511(8) Uani 1 1 d . . . . .
N12 N 0.3990(2) 0.4991(3) 0.8216(2) 0.0538(9) Uani 1 1 d . . . . .
C25 C 0.5196(2) 0.7871(4) 0.7911(2) 0.0490(10) Uani 1 1 d . . . . .
C16 C 0.3553(2) 0.4036(4) 0.7997(2) 0.0508(10) Uani 1 1 d . . . . .
C15 C 0.3751(2) 0.3408(3) 0.7219(3) 0.0513(10) Uani 1 1 d . . . . .
C11 C 0.4582(3) 0.3276(4) 0.6134(3) 0.0628(12) Uani 1 1 d . . . . .
H11 H 0.502198 0.354925 0.587897 0.075 Uiso 1 1 calc R . . . .
C20 C 0.3821(3) 0.5615(5) 0.8900(3) 0.0654(12) Uani 1 1 d . . . . .
H20 H 0.411350 0.630475 0.903473 0.078 Uiso 1 1 calc R . . . .
C17 C 0.2965(3) 0.3668(4) 0.8492(3) 0.0688(13) Uani 1 1 d . . . . .
H17 H 0.266981 0.298731 0.834267 0.083 Uiso 1 1 calc R . . . .
C21 C 0.5790(3) 0.6711(4) 0.8924(3) 0.0641(12) Uani 1 1 d . . . . .
H21 H 0.596571 0.594625 0.910693 0.077 Uiso 1 1 calc R . . . .
O13 O 0.2523(3) -0.0440(5) 0.3625(4) 0.1377(19) Uani 1 1 d . . . . .
C24 C 0.5306(3) 0.8920(4) 0.8371(3) 0.0698(13) Uani 1 1 d . . . . .
H24 H 0.513825 0.968156 0.817417 0.084 Uiso 1 1 calc R . . . .
C22 C 0.5921(3) 0.7709(4) 0.9413(3) 0.0660(12) Uani 1 1 d . . . . .
H22 H 0.617288 0.763380 0.992370 0.079 Uiso 1 1 calc R . . . .
C19 C 0.3243(3) 0.5300(5) 0.9414(3) 0.0690(13) Uani 1 1 d . . . . .
H19 H 0.314824 0.575229 0.989173 0.083 Uiso 1 1 calc R . . . .
C23 C 0.5672(3) 0.8824(5) 0.9132(3) 0.0743(14) Uani 1 1 d . . . . .
H23 H 0.574857 0.952531 0.945566 0.089 Uiso 1 1 calc R . . . .
C14 C 0.3322(3) 0.2476(5) 0.6883(3) 0.0745(14) Uani 1 1 d . . . . .
H14 H 0.288818 0.220243 0.715032 0.089 Uiso 1 1 calc R . . . .
C18 C 0.2813(3) 0.4304(5) 0.9205(3) 0.0752(14) Uani 1 1 d . . . . .
H18 H 0.241747 0.405481 0.954288 0.090 Uiso 1 1 calc R . . . .
C12 C 0.4176(3) 0.2352(4) 0.5777(3) 0.0711(13) Uani 1 1 d . . . . .
H12 H 0.433259 0.199874 0.528215 0.085 Uiso 1 1 calc R . . . .
C13 C 0.3534(3) 0.1947(5) 0.6152(4) 0.0889(17) Uani 1 1 d . . . . .
H13 H 0.324306 0.131776 0.591399 0.107 Uiso 1 1 calc R . . . .
O12 O 0.3822(3) -0.0829(5) 0.3728(4) 0.172(3) Uani 1 1 d . . . . .
O11 O 0.3324(4) 0.0818(8) 0.4319(4) 0.206(3) Uani 1 1 d . . . . .
O14 O 0.3368(3) 0.0702(7) 0.2938(3) 0.173(3) Uani 1 1 d . . . . .


_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 N21 2.130(3) 2_656 ?
Zn1 N21 2.130(3) . ?
Zn1 N11 2.154(3) . ?
Zn1 N11 2.154(3) 2_656 ?
Zn1 N12 2.149(4) 2_656 ?
Zn1 N12 2.149(4) . ?
Cl11 O13 1.403(5) . ?
Cl11 O12 1.410(6) . ?
Cl11 O11 1.342(5) . ?
Cl11 O14 1.345(5) . ?
N21 C25 1.331(5) . ?
N21 C21 1.337(5) . ?
N11 C15 1.329(5) . ?
N11 C11 1.343(5) . ?
N12 C16 1.332(5) . ?
N12 C20 1.329(6) . ?
C25 C25 1.478(8) 2_656 ?
C25 C24 1.369(6) . ?
C16 C15 1.473(6) . ?
C16 C17 1.375(6) . ?
C15 C14 1.365(6) . ?
C11 C12 1.351(6) . ?
C20 C19 1.365(6) . ?
C17 C18 1.369(7) . ?
C21 C22 1.355(6) . ?
C24 C23 1.375(7) . ?
C22 C23 1.360(6) . ?
C19 C18 1.356(7) . ?
C14 C13 1.367(7) . ?
C12 C13 1.361(7) . ?

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
N21 Zn1 N21 76.78(17) 2_656 . ?
N21 Zn1 N11 169.54(13) 2_656 2_656 ?
N21 Zn1 N11 97.79(12) . 2_656 ?
N21 Zn1 N11 169.54(13) . . ?
N21 Zn1 N11 97.79(12) 2_656 . ?
N21 Zn1 N12 95.39(13) 2_656 . ?
N21 Zn1 N12 95.52(13) . . ?
N21 Zn1 N12 95.39(13) . 2_656 ?
N21 Zn1 N12 95.52(13) 2_656 2_656 ?
N11 Zn1 N11 88.91(17) . 2_656 ?
N12 Zn1 N11 94.03(13) 2_656 . ?
N12 Zn1 N11 75.92(13) 2_656 2_656 ?
N12 Zn1 N11 94.03(13) . 2_656 ?
N12 Zn1 N11 75.92(13) . . ?
N12 Zn1 N12 166.07(18) . 2_656 ?
O13 Cl11 O12 111.3(3) . . ?
O11 Cl11 O13 109.5(4) . . ?
O11 Cl11 O12 106.9(5) . . ?
O11 Cl11 O14 112.1(5) . . ?
O14 Cl11 O13 109.2(4) . . ?
O14 Cl11 O12 107.9(4) . . ?
C25 N21 Zn1 115.3(3) . . ?
C25 N21 C21 118.6(3) . . ?
C21 N21 Zn1 125.4(3) . . ?
C15 N11 Zn1 115.5(3) . . ?
C15 N11 C11 118.9(4) . . ?
C11 N11 Zn1 125.5(3) . . ?
C16 N12 Zn1 115.4(3) . . ?
C20 N12 Zn1 125.6(3) . . ?
C20 N12 C16 118.6(4) . . ?
N21 C25 C25 115.6(2) . 2_656 ?
N21 C25 C24 121.4(4) . . ?
C24 C25 C25 122.9(3) . 2_656 ?
N12 C16 C15 116.1(4) . . ?
N12 C16 C17 120.4(4) . . ?
C17 C16 C15 123.5(4) . . ?
N11 C15 C16 116.2(3) . . ?
N11 C15 C14 121.1(4) . . ?
C14 C15 C16 122.7(4) . . ?
N11 C11 C12 122.2(5) . . ?
N12 C20 C19 123.7(5) . . ?
C18 C17 C16 120.0(5) . . ?
N21 C21 C22 123.2(4) . . ?
C25 C24 C23 118.6(4) . . ?
C21 C22 C23 117.8(4) . . ?
C18 C19 C20 117.7(5) . . ?
C22 C23 C24 120.3(4) . . ?
C15 C14 C13 119.6(5) . . ?
C19 C18 C17 119.5(5) . . ?
C11 C12 C13 119.0(5) . . ?
C12 C13 C14 119.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.676
####################################################################### 
# 
# 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_ms_rh_znbpyclo4_400k_autored
_database_code_depnum_ccdc_archive 'CCDC 2376341'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-11-26 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N6 Zn1, 2(Cl1 O4)'
_chemical_formula_sum            'C30 H24 Cl2 N6 O10 Zn'
_chemical_formula_weight         764.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   10.5944(9)
_cell_length_b                   10.5944(9)
_cell_length_c                   16.2218(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1576.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    400.00(10)
_cell_measurement_theta_max      30.0570
_cell_measurement_theta_min      2.1960
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25  20.08  132
  2  ω   -115.72  16.28   1.00    2.00    --  -15.82 -59.25 -84.92  132
  3  φ     19.79 163.79   1.00    2.00  16.41 -15.82 -59.25    --   144
  4  φ    -10.56 141.44   1.00    2.00  75.04 -15.82  31.50    --   152
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420879000
_diffrn_orient_matrix_UB_12      0.0701258000
_diffrn_orient_matrix_UB_13      0.0177394000
_diffrn_orient_matrix_UB_21      0.0173178000
_diffrn_orient_matrix_UB_22      0.0314080000
_diffrn_orient_matrix_UB_23      -0.0399515000
_diffrn_orient_matrix_UB_31      -0.0624577000
_diffrn_orient_matrix_UB_32      0.0082639000
_diffrn_orient_matrix_UB_33      0.0008962000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                577
_reflns_number_total             935
_reflns_odcompleteness_completeness 94.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.96
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.091
_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)+(0.1866P)²+0.7139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.000000 1.000000 0.750000 0.0754(9) Uani 1 6 d S T P . .
Cl11 Cl 0.333333 0.666667 0.6331(2) 0.1027(13) Uani 1 3 d S T P . .
N11 N -0.0812(6) 0.7990(6) 0.6818(4) 0.0807(16) Uani 1 1 d . . . . .
C11 C -0.0395(6) 0.7074(7) 0.7105(4) 0.0735(16) Uani 1 1 d . . . . .
C15 C -0.1546(8) 0.7684(8) 0.6109(5) 0.094(2) Uani 1 1 d . . . . .
H15 H -0.184386 0.832436 0.592211 0.112 Uiso 1 1 calc R . . . .
C12 C -0.0723(9) 0.5827(8) 0.6681(5) 0.106(2) Uani 1 1 d . . . . .
H12 H -0.045533 0.517596 0.688842 0.127 Uiso 1 1 calc R . . . .
C14 C -0.1883(9) 0.6487(10) 0.5645(6) 0.102(3) Uani 1 1 d . . . . .
H14 H -0.238121 0.631557 0.514794 0.122 Uiso 1 1 calc R . . . .
C13 C -0.1462(10) 0.5551(9) 0.5935(5) 0.119(3) Uani 1 1 d . . . . .
H13 H -0.166971 0.472275 0.563351 0.142 Uiso 1 1 calc R . . . .
O12 O 0.3066(13) 0.7675(18) 0.6613(14) 0.391(12) Uani 1 1 d . . . . .
O11 O 0.333333 0.666667 0.5695(14) 0.50(5) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 2.161(6) 3_465 ?
Zn1 N11 2.161(6) 2_675 ?
Zn1 N11 2.161(6) 5_676 ?
Zn1 N11 2.161(6) 6_556 ?
Zn1 N11 2.161(6) . ?
Zn1 N11 2.161(6) 4_466 ?
Cl11 O12 1.317(13) . ?
Cl11 O12 1.317(13) 3_565 ?
Cl11 O12 1.317(13) 2_665 ?
Cl11 O11 1.03(2) . ?
N11 C11 1.336(8) . ?
N11 C15 1.334(9) . ?
C11 C11 1.472(12) 6_556 ?
C11 C12 1.371(9) . ?
C15 H15 0.9300 . ?
C15 C14 1.361(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.358(12) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Zn1 N11 169.1(3) 3_465 6_556 ?
N11 Zn1 N11 76.3(3) 5_676 2_675 ?
N11 Zn1 N11 96.1(2) 5_676 4_466 ?
N11 Zn1 N11 96.1(2) 3_465 . ?
N11 Zn1 N11 96.1(2) 6_556 4_466 ?
N11 Zn1 N11 76.3(3) 6_556 . ?
N11 Zn1 N11 92.4(3) 6_556 2_675 ?
N11 Zn1 N11 92.4(3) 3_465 5_676 ?
N11 Zn1 N11 76.3(3) 3_465 4_466 ?
N11 Zn1 N11 96.1(2) 6_556 5_676 ?
N11 Zn1 N11 92.4(3) . 4_466 ?
N11 Zn1 N11 169.1(3) . 5_676 ?
N11 Zn1 N11 169.1(3) 2_675 4_466 ?
N11 Zn1 N11 96.1(2) 3_465 2_675 ?
N11 Zn1 N11 96.1(2) . 2_675 ?
O12 Cl11 O12 108.6(11) . 2_665 ?
O12 Cl11 O12 108.6(11) 2_665 3_565 ?
O12 Cl11 O12 108.6(11) . 3_565 ?
O11 Cl11 O12 110.4(11) . 3_565 ?
O11 Cl11 O12 110.4(11) . . ?
O11 Cl11 O12 110.4(11) . 2_665 ?
C11 N11 Zn1 115.1(4) . . ?
C15 N11 Zn1 125.3(5) . . ?
C15 N11 C11 119.3(6) . . ?
N11 C11 C11 116.4(3) . 6_556 ?
N11 C11 C12 120.6(6) . . ?
C12 C11 C11 123.0(5) . 6_556 ?
N11 C15 H15 118.2 . . ?
N11 C15 C14 123.5(7) . . ?
C14 C15 H15 118.2 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(8) . . ?
C13 C12 H12 120.5 . . ?
C15 C14 H14 121.3 . . ?
C13 C14 C15 117.4(7) . . ?
C13 C14 H14 121.3 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 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
Zn1 N11 C11 C11 7.4(9) . . . 6_556 ?
Zn1 N11 C11 C12 -173.8(6) . . . . ?
Zn1 N11 C15 C14 171.5(6) . . . . ?
N11 C11 C12 C13 1.8(12) . . . . ?
N11 C15 C14 C13 1.2(12) . . . . ?
C11 N11 C15 C14 -1.1(11) . . . . ?
C11 C11 C12 C13 -179.5(7) 6_556 . . . ?
C11 C12 C13 C14 -1.7(13) . . . . ?
C15 N11 C11 C11 -179.2(7) . . . 6_556 ?
C15 N11 C11 C12 -0.4(10) . . . . ?
C15 C14 C13 C12 0.2(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.983
_oxdiff_exptl_absorpt_empirical_full_min 0.556
