# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_259a-rsk
_database_code_depnum_ccdc_archive 'CCDC 1900503'
loop_
_audit_author_name
_audit_author_address
'Dr. Ravi Kumar Kottalanka'
;Vignan Foundation for Science Technology and Research
India
;
_audit_update_record             
;
2019-03-01 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C84H98N8Zn
_chemical_formula_moiety         'C84 H98 N8 Zn'
_chemical_formula_sum            'C84 H98 N8 Zn'
_chemical_formula_weight         1285.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.06630(10)
_cell_length_b                   12.93910(10)
_cell_length_c                   46.6200(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0010(10)
_cell_angle_gamma                90
_cell_volume                     7805.14(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      74.0630
_cell_measurement_theta_min      3.9120
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            88203
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9829
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.370
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -58.00   0.50    1.00    --    0.00 -82.00  60.00   50
  2  ω     35.00  89.00   0.50    1.00    --    0.00  77.00 150.00  108
  3  ω    -88.00 -48.00   0.50    1.00    --    0.00 -37.00  90.00   80
  4  ω    -41.00 -14.00   0.50    1.00    --    0.00 -82.00  60.00   54
  5  ω    -19.00   6.00   0.50    1.00    --    0.00 -37.00  90.00   50
  6  ω    -30.00  34.00   0.50    1.00    --    0.00  77.00 150.00  128
  7  ω    -72.00 -45.00   0.50    1.00    --    0.00 -77.00 -90.00   54
  8  ω    -28.00   6.00   0.50    1.00    --    0.00  77.00 -60.00   68
  9  ω     20.00  47.00   0.50    1.00    --    0.00  37.00  90.00   54
 10  ω     34.00  89.00   0.50    1.00    --    0.00  77.00 -30.00  110
 11  ω     16.00  42.00   0.50    4.00    --   95.80 -82.00  30.00   52
 12  ω    116.00 154.00   0.50    4.00    --   95.80  30.00 -30.00   76
 13  ω      6.00 115.00   0.50    4.00    --   95.80 -30.00   0.00  218
 14  ω     68.00 114.00   0.50    4.00    --   95.80  15.00-150.00   92
 15  ω     73.00 185.00   0.50    4.00    --   95.80  15.00 120.00  224
 16  ω     75.00 184.00   0.50    4.00    --   95.80  45.00  30.00  218
 17  ω     52.00  98.00   0.50    4.00    --   95.80 -82.00 -60.00   92
 18  ω     20.00 128.00   0.50    4.00    --   95.80 -82.00 -30.00  216
 19  ω     88.00 126.00   0.50    4.00    --   95.80 -82.00-120.00   76
 20  ω     12.00 128.00   0.50    4.00    --   95.80 -82.00-180.00  232
 21  ω     55.00  84.00   0.50    4.00    --   95.80 -15.00 120.00   58
 22  ω     92.00 123.00   0.50    4.00    --   95.80 -15.00 120.00   62
 23  ω     43.00 114.00   0.50    4.00    --   95.80 -82.00 120.00  142
 24  ω     85.00 116.00   0.50    4.00    --   95.80 -82.00  60.00   62
 25  ω     11.00 119.00   0.50    4.00    --   95.80 -61.00-180.00  216
 26  ω    160.00 185.00   0.50    4.00    --   95.80  15.00-150.00   50
 27  ω     91.00 117.00   0.50    4.00    --   95.80 -82.00   0.00   52
 28  ω     80.00 105.00   0.50    4.00    --   95.80 -82.00 -90.00   50
 29  ω     77.00 102.00   0.50    4.00    --   95.80 -82.00-150.00   50
 30  ω     32.00  58.00   0.50    4.00    --   95.80 -82.00 -90.00   52
 31  ω    117.00 143.00   0.50    4.00    --   95.80  15.00-150.00   52
 32  ω     60.00 128.00   0.50    4.00    --   95.80 -82.00  30.00  136
 33  ω      6.00 115.00   0.50    4.00    --   95.80 -61.00 -60.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741027000
_diffrn_orient_matrix_UB_12      0.0859104000
_diffrn_orient_matrix_UB_13      -0.0071508000
_diffrn_orient_matrix_UB_21      -0.0716413000
_diffrn_orient_matrix_UB_22      0.0820349000
_diffrn_orient_matrix_UB_23      0.0105215000
_diffrn_orient_matrix_UB_31      0.0595287000
_diffrn_orient_matrix_UB_32      -0.0080237000
_diffrn_orient_matrix_UB_33      0.0308630000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12978
_reflns_number_total             14046
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.292
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         14046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+7.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1361
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C65) = Uanis(C66)
Uanis(C65) = Uanis(C67)
Uanis(C16) = Uanis(C18)
Uanis(C16) = Uanis(C17)
Uanis(C33) = Uanis(C35)
3.a Ternary CH refined with riding coordinates:
 C16(H16), C40(H40), C75(H75), C65(H65), C23(H23), C58(H58), C82(H82), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N3(H3), C55(H55), C52(H52), C11(H11), C53(H53), C13(H13), C70(H70),
 C19(H19), C10(H10), C30(H30), C61(H61), C69(H69), C50(H50), C37(H37), C28(H28),
  C8(H8), C80(H80), C21(H21), C72(H72), C62(H62), C48(H48), C49(H49), C79(H79),
 C4(H4), C27(H27), C20(H20), C38(H38), C46(H46), C63(H63), C47(H47), C36(H36),
 C78(H78), C6(H6), C7(H7A), C5(H5)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C43(H43A,H43B,H43C), C60(H60A,H60B,H60C), C41(H41A,H41B,
 H41C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C42(H42A,H42B,H42C), C18(H18A,
 H18B,H18C), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C), C84(H84A,H84B,H84C),
 C83(H83A,H83B,H83C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C67(H67A,H67B,
 H67C), C66(H66A,H66B,H66C), C35(H35A,H35B,H35C), C59(H59A,H59B,H59C)
;
_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 0.83626(2) 0.09954(2) 0.86801(2) 0.02100(8) Uani 1 1 d . . . . .
N5 N 0.81233(12) -0.03377(12) 0.88864(3) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.97348(12) 0.17292(12) 0.86331(3) 0.0227(3) Uani 1 1 d . . . . .
N8 N 1.06591(14) -0.39274(14) 0.92999(4) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.78968(12) 0.23998(12) 0.88070(3) 0.0219(3) Uani 1 1 d . . . . .
N7 N 0.98069(13) -0.19634(13) 0.94262(4) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.937324 -0.231253 0.930850 0.032 Uiso 1 1 calc R . . . .
N6 N 0.78385(12) 0.01843(13) 0.83059(3) 0.0234(3) Uani 1 1 d . . . . .
N4 N 0.55628(14) 0.59211(15) 0.82436(4) 0.0338(4) Uani 1 1 d . . . . .
N3 N 0.55202(13) 0.40862(13) 0.85771(4) 0.0272(3) Uani 1 1 d . . . . .
H3 H 0.605398 0.445676 0.863665 0.033 Uiso 1 1 calc R . . . .
C12 C 0.87479(15) 0.30429(15) 0.88197(4) 0.0242(4) Uani 1 1 d . . . . .
C54 C 0.76484(15) -0.10159(15) 0.86769(4) 0.0241(4) Uani 1 1 d . . . . .
C55 C 0.75468(15) -0.07179(16) 0.83822(4) 0.0249(4) Uani 1 1 d . . . . .
H55 H 0.726402 -0.118092 0.824036 0.030 Uiso 1 1 calc R . . . .
C15 C 1.12934(16) 0.07071(16) 0.86100(5) 0.0279(4) Uani 1 1 d . . . . .
C52 C 0.76133(17) -0.17783(16) 0.91015(5) 0.0290(4) Uani 1 1 d . . . . .
H52 H 0.749901 -0.224354 0.924577 0.035 Uiso 1 1 calc R . . . .
C57 C 0.85699(16) -0.01789(17) 0.78582(4) 0.0292(4) Uani 1 1 d . . . . .
C11 C 0.85385(16) 0.40098(15) 0.89282(5) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.898261 0.457390 0.895519 0.033 Uiso 1 1 calc R . . . .
C9 C 0.71485(15) 0.29620(15) 0.89083(4) 0.0239(4) Uani 1 1 d . . . . .
C53 C 0.73305(15) -0.19082(15) 0.88063(4) 0.0262(4) Uani 1 1 d . . . . .
H53 H 0.699634 -0.247572 0.871345 0.031 Uiso 1 1 calc R . . . .
C13 C 0.96535(15) 0.26765(15) 0.87212(4) 0.0237(4) Uani 1 1 d . . . . .
H13 H 1.020906 0.312445 0.871913 0.028 Uiso 1 1 calc R . . . .
C51 C 0.81069(15) -0.08095(15) 0.91430(4) 0.0243(4) Uani 1 1 d . . . . .
C70 C 1.12082(17) -0.15311(18) 0.97247(5) 0.0324(4) Uani 1 1 d . . . . .
H70 H 1.185657 -0.155020 0.983597 0.039 Uiso 1 1 calc R . . . .
C56 C 0.78513(15) 0.03621(16) 0.80024(4) 0.0246(4) Uani 1 1 d . . . . .
C19 C 1.21906(16) 0.05355(17) 0.84843(5) 0.0308(4) Uani 1 1 d . . . . .
H19 H 1.265832 0.003334 0.856187 0.037 Uiso 1 1 calc R . . . .
C14 C 1.06107(15) 0.14865(15) 0.84946(4) 0.0239(4) Uani 1 1 d . . . . .
C68 C 0.96418(16) -0.09859(15) 0.95211(4) 0.0258(4) Uani 1 1 d . . . . .
C22 C 1.07933(16) 0.20492(16) 0.82462(4) 0.0278(4) Uani 1 1 d . . . . .
C16 C 1.1102(3) 0.0097(2) 0.88767(6) 0.0513(4) Uani 1 1 d . . . . .
H16 H 1.036224 0.014755 0.889035 0.062 Uiso 1 1 calc R . . . .
C10 C 0.75220(16) 0.39567(16) 0.89883(5) 0.0279(4) Uani 1 1 d . . . . .
H10 H 0.715943 0.448055 0.906648 0.033 Uiso 1 1 calc R . . . .
C30 C 0.48192(17) 0.52852(19) 0.81877(5) 0.0349(5) Uani 1 1 d . . . . .
H30 H 0.431392 0.541025 0.803043 0.042 Uiso 1 1 calc R . . . .
C26 C 0.53271(16) 0.31261(16) 0.86826(4) 0.0275(4) Uani 1 1 d . . . . .
C61 C 0.85022(18) -0.00559(19) 0.75589(5) 0.0347(5) Uani 1 1 d . . . . .
H61 H 0.895705 -0.041636 0.745897 0.042 Uiso 1 1 calc R . . . .
C39 C 0.64477(17) 0.65752(17) 0.78575(5) 0.0303(4) Uani 1 1 d . . . . .
C69 C 1.05075(17) -0.07050(17) 0.97096(4) 0.0308(4) Uani 1 1 d . . . . .
H69 H 1.060777 -0.008114 0.980861 0.037 Uiso 1 1 calc R . . . .
C50 C 0.79865(19) -0.14249(18) 0.98437(5) 0.0336(5) Uani 1 1 d . . . . .
H50 H 0.850991 -0.190412 0.983250 0.040 Uiso 1 1 calc R . . . .
C37 C 0.60819(18) 0.82940(17) 0.76638(5) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.622813 0.882626 0.754176 0.040 Uiso 1 1 calc R . . . .
C64 C 0.71394(17) 0.10503(16) 0.78546(4) 0.0291(4) Uani 1 1 d . . . . .
C31 C 0.56841(17) 0.67242(18) 0.80421(5) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.59483(16) 0.14201(16) 0.88780(5) 0.0295(4) Uani 1 1 d . . . . .
H1A H 0.609756 0.123906 0.868849 0.044 Uiso 1 1 calc GR . . . .
H1B H 0.525597 0.121246 0.889745 0.044 Uiso 1 1 calc GR . . . .
H1C H 0.642586 0.107480 0.902176 0.044 Uiso 1 1 calc GR . . . .
C71 C 1.07714(16) -0.23084(17) 0.95467(4) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.57548(16) 0.28585(16) 0.92233(4) 0.0279(4) Uani 1 1 d . . . . .
C45 C 0.78943(16) -0.05662(16) 0.96599(4) 0.0274(4) Uani 1 1 d . . . . .
C29 C 0.47393(16) 0.43733(18) 0.83623(5) 0.0332(5) Uani 1 1 d . . . . .
C73 C 1.11549(15) -0.48485(17) 0.92215(5) 0.0291(4) Uani 1 1 d . . . . .
C43 C 0.89079(17) 0.07521(15) 0.94131(4) 0.0285(4) Uani 1 1 d . . . . .
H43A H 0.945462 0.083195 0.929698 0.043 Uiso 1 1 calc GR . . . .
H43B H 0.912884 0.101630 0.960408 0.043 Uiso 1 1 calc GR . . . .
H43C H 0.831012 0.112725 0.932619 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.40215(17) 0.3585(2) 0.83356(5) 0.0358(5) Uani 1 1 d . . . . .
H28 H 0.340775 0.356940 0.820788 0.043 Uiso 1 1 calc R . . . .
C8 C 0.64770(19) 0.27813(18) 0.94687(5) 0.0346(5) Uani 1 1 d . . . . .
H8 H 0.715532 0.260510 0.945089 0.042 Uiso 1 1 calc R . . . .
C44 C 0.86350(16) -0.04023(15) 0.94323(4) 0.0249(4) Uani 1 1 d . . . . .
C80 C 1.21023(17) -0.57385(19) 0.88919(5) 0.0357(5) Uani 1 1 d . . . . .
H80 H 1.244206 -0.574116 0.872939 0.043 Uiso 1 1 calc R . . . .
C21 C 1.16985(17) 0.18411(17) 0.81293(5) 0.0310(4) Uani 1 1 d . . . . .
H21 H 1.183633 0.221204 0.796818 0.037 Uiso 1 1 calc R . . . .
C81 C 1.16437(17) -0.48370(18) 0.89690(5) 0.0332(5) Uani 1 1 d . . . . .
C40 C 0.7035(2) 0.55588(19) 0.78694(5) 0.0391(5) Uani 1 1 d . . . . .
H40 H 0.652708 0.500838 0.788124 0.047 Uiso 1 1 calc R . . . .
C2 C 0.60536(15) 0.25981(15) 0.89203(4) 0.0252(4) Uani 1 1 d . . . . .
C74 C 1.11064(18) -0.57453(18) 0.93842(5) 0.0350(5) Uani 1 1 d . . . . .
C75 C 1.0583(2) -0.5744(2) 0.96560(6) 0.0474(6) Uani 1 1 d . . . . .
H75 H 1.012045 -0.514529 0.964432 0.057 Uiso 1 1 calc R . . . .
C72 C 1.11794(16) -0.32868(17) 0.94705(5) 0.0299(4) Uani 1 1 d . . . . .
H72 H 1.185107 -0.346088 0.954873 0.036 Uiso 1 1 calc R . . . .
C62 C 0.7776(2) 0.05885(19) 0.74073(5) 0.0369(5) Uani 1 1 d . . . . .
H62 H 0.773704 0.064844 0.720728 0.044 Uiso 1 1 calc R . . . .
C48 C 0.65289(19) -0.08531(19) 1.00710(5) 0.0363(5) Uani 1 1 d . . . . .
H48 H 0.608483 -0.094067 1.020866 0.044 Uiso 1 1 calc R . . . .
C49 C 0.7297(2) -0.15681(19) 1.00443(5) 0.0376(5) Uani 1 1 d . . . . .
H49 H 0.735610 -0.215266 1.016152 0.045 Uiso 1 1 calc R . . . .
C79 C 1.20675(17) -0.66402(19) 0.90514(5) 0.0369(5) Uani 1 1 d . . . . .
H79 H 1.237671 -0.724123 0.899561 0.044 Uiso 1 1 calc R . . . .
C4 C 0.47498(19) 0.3139(2) 0.92555(5) 0.0408(5) Uani 1 1 d . . . . .
H4 H 0.425261 0.319791 0.909298 0.049 Uiso 1 1 calc R . . . .
C27 C 0.43824(17) 0.28097(18) 0.85356(5) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.404659 0.219238 0.856433 0.040 Uiso 1 1 calc R . . . .
C20 C 1.23943(17) 0.11012(18) 0.82459(5) 0.0322(5) Uani 1 1 d . . . . .
H20 H 1.299589 0.098231 0.816535 0.039 Uiso 1 1 calc R . . . .
C60 C 0.9166(2) -0.2006(2) 0.79802(6) 0.0425(5) Uani 1 1 d . . . . .
H60A H 0.856385 -0.216437 0.806871 0.064 Uiso 1 1 calc GR . . . .
H60B H 0.974097 -0.240471 0.807113 0.064 Uiso 1 1 calc GR . . . .
H60C H 0.903741 -0.217175 0.777767 0.064 Uiso 1 1 calc GR . . . .
C41 C 0.7830(2) 0.5474(2) 0.81414(6) 0.0440(6) Uani 1 1 d . . . . .
H41A H 0.837607 0.596348 0.813049 0.066 Uiso 1 1 calc GR . . . .
H41B H 0.811184 0.478799 0.815566 0.066 Uiso 1 1 calc GR . . . .
H41C H 0.750322 0.561862 0.830910 0.066 Uiso 1 1 calc GR . . . .
C24 C 1.0522(2) 0.39232(18) 0.81145(5) 0.0386(5) Uani 1 1 d . . . . .
H24A H 1.076658 0.408669 0.831312 0.058 Uiso 1 1 calc GR . . . .
H24B H 1.001151 0.442058 0.803756 0.058 Uiso 1 1 calc GR . . . .
H24C H 1.109013 0.394024 0.800425 0.058 Uiso 1 1 calc GR . . . .
C38 C 0.66232(18) 0.73699(18) 0.76698(5) 0.0339(5) Uani 1 1 d . . . . .
H38 H 0.711444 0.728034 0.754552 0.041 Uiso 1 1 calc R . . . .
C46 C 0.71028(17) 0.01339(18) 0.96846(5) 0.0352(5) Uani 1 1 d . . . . .
H46 H 0.701958 0.070465 0.956236 0.042 Uiso 1 1 calc R . . . .
C63 C 0.71028(19) 0.11473(18) 0.75544(5) 0.0336(5) Uani 1 1 d . . . . .
H63 H 0.662339 0.159011 0.745210 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5117(2) 0.7643(2) 0.80340(6) 0.0425(6) Uani 1 1 d . . . . .
C47 C 0.64355(19) -0.0004(2) 0.98884(6) 0.0406(5) Uani 1 1 d . . . . .
H47 H 0.591861 0.047961 0.990253 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9676(2) 0.2539(2) 0.77834(5) 0.0394(5) Uani 1 1 d . . . . .
H25A H 1.024970 0.255842 0.767526 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.915442 0.301577 0.770001 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.939364 0.185360 0.777735 0.059 Uiso 1 1 calc GR . . . .
C65 C 0.6401(3) 0.1684(2) 0.80117(8) 0.0598(5) Uani 1 1 d . . . . .
H65 H 0.654242 0.151749 0.821848 0.072 Uiso 1 1 calc R . . . .
C23 C 1.00412(18) 0.28416(17) 0.80964(4) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.943509 0.285865 0.819875 0.038 Uiso 1 1 calc R . . . .
C36 C 0.5326(2) 0.84185(19) 0.78397(5) 0.0398(5) Uani 1 1 d . . . . .
H36 H 0.494723 0.902893 0.782957 0.048 Uiso 1 1 calc R . . . .
C78 C 1.15691(19) -0.66357(19) 0.92938(6) 0.0400(5) Uani 1 1 d . . . . .
H78 H 1.154158 -0.724235 0.939944 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5198(2) 0.3243(2) 0.97716(6) 0.0487(6) Uani 1 1 d . . . . .
H6 H 0.501434 0.336716 0.995423 0.058 Uiso 1 1 calc R . . . .
C58 C 0.94144(18) -0.08529(18) 0.80171(5) 0.0342(5) Uani 1 1 d . . . . .
H58 H 0.947111 -0.068939 0.822392 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6202(2) 0.2964(2) 0.97431(5) 0.0425(5) Uani 1 1 d . . . . .
H7A H 0.669343 0.289928 0.990671 0.051 Uiso 1 1 calc R . . . .
C5 C 0.4481(2) 0.3333(3) 0.95322(6) 0.0496(7) Uani 1 1 d . . . . .
H5 H 0.380753 0.352451 0.955141 0.059 Uiso 1 1 calc R . . . .
C42 C 0.7536(3) 0.5349(2) 0.75974(7) 0.0551(7) Uani 1 1 d . . . . .
H42A H 0.703097 0.543713 0.742879 0.083 Uiso 1 1 calc GR . . . .
H42B H 0.779489 0.465408 0.760312 0.083 Uiso 1 1 calc GR . . . .
H42C H 0.809531 0.582434 0.758974 0.083 Uiso 1 1 calc GR . . . .
C82 C 1.1614(2) -0.38581(19) 0.87882(6) 0.0449(6) Uani 1 1 d . . . . .
H82 H 1.180145 -0.327992 0.892100 0.054 Uiso 1 1 calc R . . . .
C33 C 0.4329(3) 0.7856(3) 0.82384(8) 0.0752(8) Uani 1 1 d . . . . .
H33 H 0.425825 0.725546 0.836231 0.090 Uiso 1 1 calc R . . . .
C18 C 1.1349(3) -0.1038(2) 0.88499(6) 0.0513(4) Uani 1 1 d . . . . .
H18A H 1.096419 -0.131020 0.867579 0.077 Uiso 1 1 calc GR . . . .
H18B H 1.116333 -0.140468 0.901421 0.077 Uiso 1 1 calc GR . . . .
H18C H 1.207484 -0.112061 0.884275 0.077 Uiso 1 1 calc GR . . . .
C77 C 0.9921(2) -0.6713(2) 0.96800(7) 0.0547(7) Uani 1 1 d . . . . .
H77A H 0.943926 -0.679004 0.950604 0.082 Uiso 1 1 calc GR . . . .
H77B H 0.954974 -0.664359 0.984274 0.082 Uiso 1 1 calc GR . . . .
H77C H 1.035993 -0.731004 0.970613 0.082 Uiso 1 1 calc GR . . . .
C76 C 1.1379(3) -0.5607(2) 0.99232(6) 0.0609(8) Uani 1 1 d . . . . .
H76A H 1.187961 -0.615331 0.993198 0.091 Uiso 1 1 calc GR . . . .
H76B H 1.104152 -0.562701 1.009328 0.091 Uiso 1 1 calc GR . . . .
H76C H 1.172014 -0.495311 0.991331 0.091 Uiso 1 1 calc GR . . . .
C84 C 1.2380(4) -0.3871(3) 0.85696(8) 0.0727(11) Uani 1 1 d . . . . .
H84A H 1.306336 -0.399668 0.866866 0.109 Uiso 1 1 calc GR . . . .
H84B H 1.236481 -0.321632 0.847236 0.109 Uiso 1 1 calc GR . . . .
H84C H 1.219468 -0.440905 0.843020 0.109 Uiso 1 1 calc GR . . . .
C83 C 1.0529(3) -0.3664(2) 0.86377(6) 0.0572(8) Uani 1 1 d . . . . .
H83A H 1.031227 -0.423341 0.851190 0.086 Uiso 1 1 calc GR . . . .
H83B H 1.051863 -0.303972 0.852584 0.086 Uiso 1 1 calc GR . . . .
H83C H 1.006772 -0.359406 0.877981 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.3302(2) 0.8185(3) 0.80879(7) 0.0586(8) Uani 1 1 d . . . . .
H34A H 0.338139 0.879421 0.797559 0.088 Uiso 1 1 calc GR . . . .
H34B H 0.285078 0.833177 0.822859 0.088 Uiso 1 1 calc GR . . . .
H34C H 0.301046 0.764082 0.796217 0.088 Uiso 1 1 calc GR . . . .
C17 C 1.1656(3) 0.0570(2) 0.91398(6) 0.0513(4) Uani 1 1 d . . . . .
H17A H 1.238693 0.049919 0.913943 0.077 Uiso 1 1 calc GR . . . .
H17B H 1.146159 0.023098 0.930723 0.077 Uiso 1 1 calc GR . . . .
H17C H 1.148071 0.128994 0.914468 0.077 Uiso 1 1 calc GR . . . .
C67 C 0.5298(2) 0.1440(3) 0.79106(8) 0.0598(5) Uani 1 1 d . . . . .
H67A H 0.516293 0.151110 0.770378 0.090 Uiso 1 1 calc GR . . . .
H67B H 0.486508 0.190839 0.799889 0.090 Uiso 1 1 calc GR . . . .
H67C H 0.515448 0.074387 0.796369 0.090 Uiso 1 1 calc GR . . . .
C66 C 0.6561(3) 0.2817(2) 0.79787(8) 0.0598(5) Uani 1 1 d . . . . .
H66A H 0.726348 0.298963 0.805218 0.090 Uiso 1 1 calc GR . . . .
H66B H 0.610231 0.318958 0.808518 0.090 Uiso 1 1 calc GR . . . .
H66C H 0.642156 0.300025 0.777754 0.090 Uiso 1 1 calc GR . . . .
C35 C 0.4705(3) 0.8917(3) 0.84428(8) 0.0752(8) Uani 1 1 d . . . . .
H35A H 0.538488 0.880478 0.854596 0.113 Uiso 1 1 calc GR . . . .
H35B H 0.422882 0.903491 0.857862 0.113 Uiso 1 1 calc GR . . . .
H35C H 0.471482 0.950879 0.831905 0.113 Uiso 1 1 calc GR . . . .
C59 C 1.04640(19) -0.0646(2) 0.79198(6) 0.0426(6) Uani 1 1 d . . . . .
H59A H 1.044635 -0.085767 0.772176 0.064 Uiso 1 1 calc GR . . . .
H59B H 1.098804 -0.102926 0.803988 0.064 Uiso 1 1 calc GR . . . .
H59C H 1.061746 0.007880 0.793644 0.064 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 N5 2.0203(16) . ?
Zn1 N2 2.0673(16) . ?
Zn1 N1 2.0305(16) . ?
Zn1 N6 2.0690(16) . ?
N5 C54 1.393(2) . ?
N5 C51 1.346(2) . ?
N2 C13 1.302(3) . ?
N2 C14 1.425(2) . ?
N8 C73 1.428(3) . ?
N8 C72 1.277(3) . ?
N1 C12 1.384(2) . ?
N1 C9 1.355(2) . ?
N7 H7 0.8600 . ?
N7 C68 1.367(3) . ?
N7 C71 1.381(3) . ?
N6 C55 1.293(3) . ?
N6 C56 1.436(2) . ?
N4 C30 1.272(3) . ?
N4 C31 1.425(3) . ?
N3 H3 0.8600 . ?
N3 C26 1.373(3) . ?
N3 C29 1.377(3) . ?
C12 C11 1.391(3) . ?
C12 C13 1.410(3) . ?
C54 C55 1.415(3) . ?
C54 C53 1.393(3) . ?
C55 H55 0.9300 . ?
C15 C19 1.399(3) . ?
C15 C14 1.403(3) . ?
C15 C16 1.523(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(3) . ?
C52 C51 1.411(3) . ?
C57 C56 1.414(3) . ?
C57 C61 1.395(3) . ?
C57 C58 1.516(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.397(3) . ?
C9 C10 1.408(3) . ?
C9 C2 1.515(3) . ?
C53 H53 0.9300 . ?
C13 H13 0.9300 . ?
C51 C44 1.521(3) . ?
C70 H70 0.9300 . ?
C70 C69 1.403(3) . ?
C70 C71 1.376(3) . ?
C56 C64 1.398(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C14 C22 1.416(3) . ?
C68 C69 1.381(3) . ?
C68 C44 1.523(3) . ?
C22 C21 1.396(3) . ?
C22 C23 1.521(3) . ?
C16 H16 0.9800 . ?
C16 C18 1.513(4) . ?
C16 C17 1.468(4) . ?
C10 H10 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.445(3) . ?
C26 C2 1.517(3) . ?
C26 C27 1.388(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.381(4) . ?
C39 C31 1.418(3) . ?
C39 C40 1.520(3) . ?
C39 C38 1.390(3) . ?
C69 H69 0.9300 . ?
C50 H50 0.9300 . ?
C50 C45 1.398(3) . ?
C50 C49 1.398(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(3) . ?
C37 C36 1.378(3) . ?
C64 C63 1.400(3) . ?
C64 C65 1.529(4) . ?
C31 C32 1.399(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.541(3) . ?
C71 C72 1.437(3) . ?
C3 C8 1.382(3) . ?
C3 C2 1.554(3) . ?
C3 C4 1.390(3) . ?
C45 C44 1.547(3) . ?
C45 C46 1.392(3) . ?
C29 C28 1.379(3) . ?
C73 C81 1.416(3) . ?
C73 C74 1.392(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.541(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.406(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.396(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.382(3) . ?
C80 C79 1.388(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(3) . ?
C81 C82 1.519(3) . ?
C40 H40 0.9800 . ?
C40 C41 1.528(4) . ?
C40 C42 1.530(3) . ?
C74 C75 1.521(3) . ?
C74 C78 1.393(3) . ?
C75 H75 0.9800 . ?
C75 C77 1.536(4) . ?
C75 C76 1.518(5) . ?
C72 H72 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.391(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(3) . ?
C48 C47 1.384(3) . ?
C49 H49 0.9300 . ?
C79 H79 0.9300 . ?
C79 C78 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(3) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C58 1.531(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.532(3) . ?
C38 H38 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.388(3) . ?
C63 H63 0.9300 . ?
C32 C36 1.404(3) . ?
C32 C33 1.522(4) . ?
C47 H47 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C23 1.522(3) . ?
C65 H65 0.9800 . ?
C65 C67 1.486(5) . ?
C65 C66 1.492(5) . ?
C23 H23 0.9800 . ?
C36 H36 0.9300 . ?
C78 H78 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.385(4) . ?
C6 C5 1.359(4) . ?
C58 H58 0.9800 . ?
C58 C59 1.527(3) . ?
C7 H7A 0.9300 . ?
C5 H5 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C84 1.525(4) . ?
C82 C83 1.513(5) . ?
C33 H33 0.9800 . ?
C33 C34 1.487(5) . ?
C33 C35 1.704(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N2 129.54(6) . . ?
N5 Zn1 N1 123.56(6) . . ?
N5 Zn1 N6 85.02(6) . . ?
N2 Zn1 N6 109.50(6) . . ?
N1 Zn1 N2 85.38(6) . . ?
N1 Zn1 N6 128.48(6) . . ?
C54 N5 Zn1 106.70(12) . . ?
C51 N5 Zn1 146.41(14) . . ?
C51 N5 C54 106.07(16) . . ?
C13 N2 Zn1 106.80(12) . . ?
C13 N2 C14 117.15(16) . . ?
C14 N2 Zn1 135.22(13) . . ?
C72 N8 C73 118.67(19) . . ?
C12 N1 Zn1 106.19(12) . . ?
C9 N1 Zn1 147.35(13) . . ?
C9 N1 C12 106.08(16) . . ?
C68 N7 H7 125.0 . . ?
C68 N7 C71 110.09(17) . . ?
C71 N7 H7 125.0 . . ?
C55 N6 Zn1 107.56(13) . . ?
C55 N6 C56 117.38(16) . . ?
C56 N6 Zn1 134.56(13) . . ?
C30 N4 C31 119.2(2) . . ?
C26 N3 H3 124.7 . . ?
C26 N3 C29 110.50(18) . . ?
C29 N3 H3 124.7 . . ?
N1 C12 C11 111.03(17) . . ?
N1 C12 C13 119.34(17) . . ?
C11 C12 C13 129.61(18) . . ?
N5 C54 C55 118.78(17) . . ?
C53 C54 N5 110.42(17) . . ?
C53 C54 C55 130.79(18) . . ?
N6 C55 C54 121.44(18) . . ?
N6 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C19 C15 C14 118.57(19) . . ?
C19 C15 C16 120.1(2) . . ?
C14 C15 C16 121.2(2) . . ?
C53 C52 H52 126.3 . . ?
C53 C52 C51 107.32(17) . . ?
C51 C52 H52 126.3 . . ?
C56 C57 C58 122.60(18) . . ?
C61 C57 C56 117.7(2) . . ?
C61 C57 C58 119.65(19) . . ?
C12 C11 H11 127.2 . . ?
C12 C11 C10 105.62(18) . . ?
C10 C11 H11 127.2 . . ?
N1 C9 C10 110.04(17) . . ?
N1 C9 C2 125.25(17) . . ?
C10 C9 C2 124.65(17) . . ?
C54 C53 H53 127.0 . . ?
C52 C53 C54 106.00(17) . . ?
C52 C53 H53 127.0 . . ?
N2 C13 C12 121.90(18) . . ?
N2 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N5 C51 C52 110.17(17) . . ?
N5 C51 C44 124.72(17) . . ?
C52 C51 C44 124.87(17) . . ?
C69 C70 H70 125.9 . . ?
C71 C70 H70 125.9 . . ?
C71 C70 C69 108.27(19) . . ?
C57 C56 N6 119.26(18) . . ?
C64 C56 N6 119.30(18) . . ?
C64 C56 C57 121.42(18) . . ?
C15 C19 H19 119.4 . . ?
C20 C19 C15 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C14 N2 119.49(17) . . ?
C15 C14 C22 120.86(18) . . ?
C22 C14 N2 119.64(18) . . ?
N7 C68 C69 107.30(19) . . ?
N7 C68 C44 122.67(18) . . ?
C69 C68 C44 129.98(19) . . ?
C14 C22 C23 123.40(18) . . ?
C21 C22 C14 117.9(2) . . ?
C21 C22 C23 118.64(18) . . ?
C15 C16 H16 107.1 . . ?
C18 C16 C15 112.0(2) . . ?
C18 C16 H16 107.1 . . ?
C17 C16 C15 110.4(2) . . ?
C17 C16 H16 107.1 . . ?
C17 C16 C18 112.9(3) . . ?
C11 C10 C9 107.22(18) . . ?
C11 C10 H10 126.4 . . ?
C9 C10 H10 126.4 . . ?
N4 C30 H30 119.1 . . ?
N4 C30 C29 121.7(2) . . ?
C29 C30 H30 119.1 . . ?
N3 C26 C2 122.81(18) . . ?
N3 C26 C27 106.56(19) . . ?
C27 C26 C2 130.61(19) . . ?
C57 C61 H61 119.2 . . ?
C62 C61 C57 121.6(2) . . ?
C62 C61 H61 119.2 . . ?
C31 C39 C40 119.31(19) . . ?
C38 C39 C31 118.2(2) . . ?
C38 C39 C40 122.5(2) . . ?
C70 C69 H69 126.2 . . ?
C68 C69 C70 107.61(19) . . ?
C68 C69 H69 126.2 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C45 120.5(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(2) . . ?
C56 C64 C63 118.5(2) . . ?
C56 C64 C65 121.8(2) . . ?
C63 C64 C65 119.7(2) . . ?
C39 C31 N4 116.95(19) . . ?
C32 C31 N4 122.0(2) . . ?
C32 C31 C39 120.9(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N7 C71 C72 122.22(19) . . ?
C70 C71 N7 106.71(19) . . ?
C70 C71 C72 131.0(2) . . ?
C8 C3 C2 120.52(19) . . ?
C8 C3 C4 118.4(2) . . ?
C4 C3 C2 121.0(2) . . ?
C50 C45 C44 121.38(19) . . ?
C46 C45 C50 117.9(2) . . ?
C46 C45 C44 120.72(18) . . ?
N3 C29 C30 121.7(2) . . ?
N3 C29 C28 106.97(19) . . ?
C28 C29 C30 130.9(2) . . ?
C81 C73 N8 118.51(19) . . ?
C74 C73 N8 119.97(19) . . ?
C74 C73 C81 121.4(2) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C29 C28 H28 126.1 . . ?
C29 C28 C27 107.86(19) . . ?
C27 C28 H28 126.1 . . ?
C3 C8 H8 119.6 . . ?
C3 C8 C7 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C51 C44 C68 109.72(16) . . ?
C51 C44 C45 108.10(16) . . ?
C51 C44 C43 111.36(16) . . ?
C68 C44 C45 110.15(16) . . ?
C68 C44 C43 107.35(17) . . ?
C43 C44 C45 110.15(16) . . ?
C81 C80 H80 119.2 . . ?
C81 C80 C79 121.5(2) . . ?
C79 C80 H80 119.2 . . ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.1 . . ?
C73 C81 C82 119.4(2) . . ?
C80 C81 C73 118.0(2) . . ?
C80 C81 C82 122.6(2) . . ?
C39 C40 H40 106.8 . . ?
C39 C40 C41 111.9(2) . . ?
C39 C40 C42 113.3(2) . . ?
C41 C40 H40 106.8 . . ?
C41 C40 C42 110.8(2) . . ?
C42 C40 H40 106.8 . . ?
C9 C2 C26 109.33(16) . . ?
C9 C2 C1 111.76(16) . . ?
C9 C2 C3 108.94(16) . . ?
C26 C2 C1 108.44(17) . . ?
C26 C2 C3 110.82(16) . . ?
C1 C2 C3 107.56(16) . . ?
C73 C74 C75 120.8(2) . . ?
C73 C74 C78 118.0(2) . . ?
C78 C74 C75 121.1(2) . . ?
C74 C75 H75 107.4 . . ?
C74 C75 C77 112.5(2) . . ?
C77 C75 H75 107.4 . . ?
C76 C75 C74 110.3(2) . . ?
C76 C75 H75 107.4 . . ?
C76 C75 C77 111.4(2) . . ?
N8 C72 C71 122.8(2) . . ?
N8 C72 H72 118.6 . . ?
C71 C72 H72 118.6 . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.9(2) . . ?
C63 C62 H62 120.1 . . ?
C49 C48 H48 120.7 . . ?
C49 C48 C47 118.6(2) . . ?
C47 C48 H48 120.7 . . ?
C50 C49 H49 119.5 . . ?
C48 C49 C50 121.0(2) . . ?
C48 C49 H49 119.5 . . ?
C80 C79 H79 120.3 . . ?
C78 C79 C80 119.3(2) . . ?
C78 C79 H79 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C26 C27 C28 108.1(2) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 H27 126.0 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.52(19) . . ?
C21 C20 H20 120.2 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.5(2) . . ?
C37 C38 H38 119.3 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C64 C63 H63 119.6 . . ?
C62 C63 C64 120.7(2) . . ?
C62 C63 H63 119.6 . . ?
C31 C32 C36 118.3(2) . . ?
C31 C32 C33 122.6(2) . . ?
C36 C32 C33 119.0(2) . . ?
C48 C47 C46 120.9(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C64 C65 H65 107.9 . . ?
C67 C65 C64 112.5(2) . . ?
C67 C65 H65 107.9 . . ?
C67 C65 C66 108.7(3) . . ?
C66 C65 C64 111.7(3) . . ?
C66 C65 H65 107.9 . . ?
C22 C23 C24 110.90(19) . . ?
C22 C23 C25 111.30(19) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 C24 111.04(18) . . ?
C25 C23 H23 107.8 . . ?
C37 C36 C32 121.4(2) . . ?
C37 C36 H36 119.3 . . ?
C32 C36 H36 119.3 . . ?
C74 C78 H78 119.2 . . ?
C79 C78 C74 121.7(2) . . ?
C79 C78 H78 119.2 . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(2) . . ?
C57 C58 C60 112.15(19) . . ?
C57 C58 H58 107.9 . . ?
C57 C58 C59 112.1(2) . . ?
C60 C58 H58 107.9 . . ?
C59 C58 C60 108.82(19) . . ?
C59 C58 H58 107.9 . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7A 120.0 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C81 C82 H82 107.5 . . ?
C81 C82 C84 113.2(3) . . ?
C84 C82 H82 107.5 . . ?
C83 C82 C81 110.2(2) . . ?
C83 C82 H82 107.5 . . ?
C83 C82 C84 110.6(3) . . ?
C32 C33 H33 110.6 . . ?
C32 C33 C35 109.1(3) . . ?
C34 C33 C32 113.6(3) . . ?
C34 C33 H33 110.6 . . ?
C34 C33 C35 101.8(3) . . ?
C35 C33 H33 110.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N5 C54 C55 7.0(2) . . . . ?
Zn1 N5 C54 C53 -172.08(14) . . . . ?
Zn1 N5 C51 C52 166.21(19) . . . . ?
Zn1 N5 C51 C44 -19.2(4) . . . . ?
Zn1 N2 C13 C12 -1.1(2) . . . . ?
Zn1 N2 C14 C15 -70.4(3) . . . . ?
Zn1 N2 C14 C22 111.0(2) . . . . ?
Zn1 N1 C12 C11 -175.05(14) . . . . ?
Zn1 N1 C12 C13 6.4(2) . . . . ?
Zn1 N1 C9 C10 170.38(19) . . . . ?
Zn1 N1 C9 C2 -12.4(4) . . . . ?
Zn1 N6 C55 C54 -2.2(2) . . . . ?
Zn1 N6 C56 C57 103.5(2) . . . . ?
Zn1 N6 C56 C64 -77.8(2) . . . . ?
N5 C54 C55 N6 -3.4(3) . . . . ?
N5 C54 C53 C52 0.1(2) . . . . ?
N5 C51 C44 C68 -101.5(2) . . . . ?
N5 C51 C44 C45 138.34(19) . . . . ?
N5 C51 C44 C43 17.2(3) . . . . ?
N2 C14 C22 C21 175.38(18) . . . . ?
N2 C14 C22 C23 -6.5(3) . . . . ?
N8 C73 C81 C80 -178.7(2) . . . . ?
N8 C73 C81 C82 -0.8(3) . . . . ?
N8 C73 C74 C75 -3.6(3) . . . . ?
N8 C73 C74 C78 177.7(2) . . . . ?
N1 C12 C11 C10 0.7(2) . . . . ?
N1 C12 C13 N2 -3.9(3) . . . . ?
N1 C9 C10 C11 1.1(2) . . . . ?
N1 C9 C2 C26 -105.4(2) . . . . ?
N1 C9 C2 C1 14.7(3) . . . . ?
N1 C9 C2 C3 133.37(19) . . . . ?
N7 C68 C69 C70 0.6(2) . . . . ?
N7 C68 C44 C51 -25.2(2) . . . . ?
N7 C68 C44 C45 93.7(2) . . . . ?
N7 C68 C44 C43 -146.33(18) . . . . ?
N7 C71 C72 N8 -4.1(3) . . . . ?
N6 C56 C64 C63 -174.55(19) . . . . ?
N6 C56 C64 C65 4.8(3) . . . . ?
N4 C30 C29 N3 -7.4(4) . . . . ?
N4 C30 C29 C28 -178.3(2) . . . . ?
N4 C31 C32 C36 176.4(2) . . . . ?
N4 C31 C32 C33 -0.1(4) . . . . ?
N3 C26 C2 C9 -28.7(3) . . . . ?
N3 C26 C2 C1 -150.77(18) . . . . ?
N3 C26 C2 C3 91.4(2) . . . . ?
N3 C26 C27 C28 1.3(2) . . . . ?
N3 C29 C28 C27 -0.5(3) . . . . ?
C12 N1 C9 C10 -0.6(2) . . . . ?
C12 N1 C9 C2 176.57(18) . . . . ?
C12 C11 C10 C9 -1.1(2) . . . . ?
C54 N5 C51 C52 -0.8(2) . . . . ?
C54 N5 C51 C44 173.74(18) . . . . ?
C55 N6 C56 C57 -67.2(2) . . . . ?
C55 N6 C56 C64 111.5(2) . . . . ?
C55 C54 C53 C52 -178.8(2) . . . . ?
C15 C19 C20 C21 -0.4(3) . . . . ?
C15 C14 C22 C21 -3.2(3) . . . . ?
C15 C14 C22 C23 174.94(19) . . . . ?
C52 C51 C44 C68 72.3(2) . . . . ?
C52 C51 C44 C45 -47.9(3) . . . . ?
C52 C51 C44 C43 -169.0(2) . . . . ?
C57 C56 C64 C63 4.1(3) . . . . ?
C57 C56 C64 C65 -176.5(2) . . . . ?
C57 C61 C62 C63 1.2(4) . . . . ?
C11 C12 C13 N2 177.9(2) . . . . ?
C9 N1 C12 C11 -0.1(2) . . . . ?
C9 N1 C12 C13 -178.60(17) . . . . ?
C53 C54 C55 N6 175.4(2) . . . . ?
C53 C52 C51 N5 0.9(2) . . . . ?
C53 C52 C51 C44 -173.66(19) . . . . ?
C13 N2 C14 C15 121.6(2) . . . . ?
C13 N2 C14 C22 -57.0(2) . . . . ?
C13 C12 C11 C10 179.1(2) . . . . ?
C51 N5 C54 C55 179.53(18) . . . . ?
C51 N5 C54 C53 0.5(2) . . . . ?
C51 C52 C53 C54 -0.6(2) . . . . ?
C70 C71 C72 N8 179.8(2) . . . . ?
C56 N6 C55 C54 170.82(18) . . . . ?
C56 C57 C61 C62 1.4(3) . . . . ?
C56 C57 C58 C60 103.9(2) . . . . ?
C56 C57 C58 C59 -133.3(2) . . . . ?
C56 C64 C63 C62 -1.4(3) . . . . ?
C56 C64 C65 C67 -118.0(3) . . . . ?
C56 C64 C65 C66 119.4(3) . . . . ?
C19 C15 C14 N2 -175.10(18) . . . . ?
C19 C15 C14 C22 3.5(3) . . . . ?
C19 C15 C16 C18 -43.9(3) . . . . ?
C19 C15 C16 C17 82.7(3) . . . . ?
C14 N2 C13 C12 170.02(18) . . . . ?
C14 C15 C19 C20 -1.6(3) . . . . ?
C14 C15 C16 C18 139.5(3) . . . . ?
C14 C15 C16 C17 -93.8(3) . . . . ?
C14 C22 C21 C20 1.1(3) . . . . ?
C14 C22 C23 C24 116.1(2) . . . . ?
C14 C22 C23 C25 -119.8(2) . . . . ?
C68 N7 C71 C70 1.0(2) . . . . ?
C68 N7 C71 C72 -175.87(18) . . . . ?
C22 C21 C20 C19 0.7(3) . . . . ?
C16 C15 C19 C20 -178.3(2) . . . . ?
C16 C15 C14 N2 1.5(3) . . . . ?
C16 C15 C14 C22 -179.9(2) . . . . ?
C10 C9 C2 C26 71.4(2) . . . . ?
C10 C9 C2 C1 -168.55(19) . . . . ?
C10 C9 C2 C3 -49.8(3) . . . . ?
C30 N4 C31 C39 -101.0(3) . . . . ?
C30 N4 C31 C32 82.1(3) . . . . ?
C30 C29 C28 C27 171.3(2) . . . . ?
C26 N3 C29 C30 -171.4(2) . . . . ?
C26 N3 C29 C28 1.4(3) . . . . ?
C61 C57 C56 N6 174.56(19) . . . . ?
C61 C57 C56 C64 -4.1(3) . . . . ?
C61 C57 C58 C60 -77.8(3) . . . . ?
C61 C57 C58 C59 45.0(3) . . . . ?
C61 C62 C63 C64 -1.2(4) . . . . ?
C39 C31 C32 C36 -0.4(4) . . . . ?
C39 C31 C32 C33 -176.9(3) . . . . ?
C69 C70 C71 N7 -0.6(2) . . . . ?
C69 C70 C71 C72 175.9(2) . . . . ?
C69 C68 C44 C51 158.0(2) . . . . ?
C69 C68 C44 C45 -83.1(3) . . . . ?
C69 C68 C44 C43 36.8(3) . . . . ?
C50 C45 C44 C51 96.8(2) . . . . ?
C50 C45 C44 C68 -23.1(3) . . . . ?
C50 C45 C44 C43 -141.3(2) . . . . ?
C50 C45 C46 C47 1.1(3) . . . . ?
C31 N4 C30 C29 171.2(2) . . . . ?
C31 C39 C40 C41 -74.1(3) . . . . ?
C31 C39 C40 C42 159.8(2) . . . . ?
C31 C39 C38 C37 0.9(3) . . . . ?
C31 C32 C36 C37 -1.1(4) . . . . ?
C31 C32 C33 C34 -128.4(3) . . . . ?
C31 C32 C33 C35 118.7(3) . . . . ?
C71 N7 C68 C69 -1.0(2) . . . . ?
C71 N7 C68 C44 -178.46(17) . . . . ?
C71 C70 C69 C68 0.0(2) . . . . ?
C3 C8 C7 C6 -1.0(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C45 C50 C49 C48 -1.8(4) . . . . ?
C45 C46 C47 C48 -0.9(4) . . . . ?
C29 N3 C26 C2 179.65(18) . . . . ?
C29 N3 C26 C27 -1.6(2) . . . . ?
C29 C28 C27 C26 -0.5(3) . . . . ?
C73 N8 C72 C71 175.77(19) . . . . ?
C73 C81 C82 C84 165.9(2) . . . . ?
C73 C81 C82 C83 -69.6(3) . . . . ?
C73 C74 C75 C77 138.3(2) . . . . ?
C73 C74 C75 C76 -96.6(3) . . . . ?
C73 C74 C78 C79 0.3(4) . . . . ?
C8 C3 C2 C9 -36.9(3) . . . . ?
C8 C3 C2 C26 -157.23(19) . . . . ?
C8 C3 C2 C1 84.4(2) . . . . ?
C8 C3 C4 C5 -0.3(4) . . . . ?
C44 C68 C69 C70 177.81(19) . . . . ?
C44 C45 C46 C47 -179.9(2) . . . . ?
C80 C81 C82 C84 -16.3(4) . . . . ?
C80 C81 C82 C83 108.1(3) . . . . ?
C80 C79 C78 C74 -0.5(4) . . . . ?
C21 C22 C23 C24 -65.8(3) . . . . ?
C21 C22 C23 C25 58.4(3) . . . . ?
C81 C73 C74 C75 179.7(2) . . . . ?
C81 C73 C74 C78 1.0(3) . . . . ?
C81 C80 C79 C78 -0.4(4) . . . . ?
C40 C39 C31 N4 4.0(3) . . . . ?
C40 C39 C31 C32 -179.0(2) . . . . ?
C40 C39 C38 C37 -179.6(2) . . . . ?
C2 C9 C10 C11 -176.11(18) . . . . ?
C2 C26 C27 C28 179.8(2) . . . . ?
C2 C3 C8 C7 -176.8(2) . . . . ?
C2 C3 C4 C5 177.5(2) . . . . ?
C74 C73 C81 C80 -1.9(3) . . . . ?
C74 C73 C81 C82 176.0(2) . . . . ?
C75 C74 C78 C79 -178.4(2) . . . . ?
C72 N8 C73 C81 -91.4(3) . . . . ?
C72 N8 C73 C74 91.7(3) . . . . ?
C49 C50 C45 C44 -178.8(2) . . . . ?
C49 C50 C45 C46 0.2(3) . . . . ?
C49 C48 C47 C46 -0.6(4) . . . . ?
C79 C80 C81 C73 1.6(3) . . . . ?
C79 C80 C81 C82 -176.2(2) . . . . ?
C4 C3 C8 C7 1.0(3) . . . . ?
C4 C3 C2 C9 145.4(2) . . . . ?
C4 C3 C2 C26 25.0(3) . . . . ?
C4 C3 C2 C1 -93.3(2) . . . . ?
C27 C26 C2 C9 152.9(2) . . . . ?
C27 C26 C2 C1 30.8(3) . . . . ?
C27 C26 C2 C3 -87.0(3) . . . . ?
C38 C39 C31 N4 -176.5(2) . . . . ?
C38 C39 C31 C32 0.5(3) . . . . ?
C38 C39 C40 C41 106.5(3) . . . . ?
C38 C39 C40 C42 -19.7(3) . . . . ?
C38 C37 C36 C32 2.5(4) . . . . ?
C46 C45 C44 C51 -82.2(2) . . . . ?
C46 C45 C44 C68 157.88(19) . . . . ?
C46 C45 C44 C43 39.7(3) . . . . ?
C63 C64 C65 C67 61.4(4) . . . . ?
C63 C64 C65 C66 -61.2(4) . . . . ?
C47 C48 C49 C50 1.9(4) . . . . ?
C65 C64 C63 C62 179.2(2) . . . . ?
C23 C22 C21 C20 -177.2(2) . . . . ?
C36 C37 C38 C39 -2.4(4) . . . . ?
C36 C32 C33 C34 55.1(5) . . . . ?
C36 C32 C33 C35 -57.8(4) . . . . ?
C78 C74 C75 C77 -43.0(4) . . . . ?
C78 C74 C75 C76 82.0(3) . . . . ?
C58 C57 C56 N6 -7.1(3) . . . . ?
C58 C57 C56 C64 174.2(2) . . . . ?
C58 C57 C61 C62 -176.9(2) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C33 C32 C36 C37 175.5(3) . . . . ?

_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 -0.055 0.133 0.713 22.1 0.0 ?
2 -0.055 0.367 0.213 22.1 0.0 ?
3 0.055 0.633 0.787 22.1 0.0 ?
4 0.055 0.867 0.287 22.1 0.0 ?
5 0.500 0.000 0.500 526.7 98.8 Hexane
6 0.500 0.500 0.000 526.7 98.8 Hexane

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.593
_oxdiff_exptl_absorpt_empirical_full_min 0.641
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1939817'
loop_
_audit_author_name
_audit_author_address
'Ravi Kumar Kottalanka'
;VIgnans Foundation for Science Technology and Research 
India
;
_audit_update_record             
;
2019-11-04 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C39 Check
RESPONSE: This is mainly due to the terminal isopropyl groups.
;
_vrf_PLAT242_shelx_2             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C42 Check
RESPONSE: This is mainly due to the terminal isopropyl groups.
;
# Added during the CSD deposition process: Monday 04 November 2019 09:42 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H53 N4 O2'
_chemical_formula_weight         669.90

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

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

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

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

_cell_length_a                   12.0275(7)
_cell_length_b                   12.8465(6)
_cell_length_c                   14.5982(8)
_cell_angle_alpha                104.022(4)
_cell_angle_beta                 93.333(5)
_cell_angle_gamma                108.901(4)
_cell_volume                     2047.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3735
_cell_measurement_theta_min      2.6150
_cell_measurement_theta_max      23.3520

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15950
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9346
_reflns_number_gt                4868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.5726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0065(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9346
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2128
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.83984(17) 0.13311(16) 0.85692(14) 0.0460(5) Uani 1 1 d . . . . .
H3 H 0.793469 0.141871 0.814602 0.055 Uiso 1 1 calc R U . . .
N1 N 0.91490(18) 0.16605(17) 0.64990(14) 0.0481(5) Uani 1 1 d . . . . .
H1 H 0.840401 0.151817 0.652691 0.058 Uiso 1 1 calc R U . . .
N4 N 0.70208(19) 0.26889(17) 0.96006(15) 0.0521(5) Uani 1 1 d . . . . .
O1 O 0.67973(19) 0.1379(2) 0.71129(14) 0.0765(6) Uani 1 1 d . . . . .
N2 N 0.8263(2) 0.29891(18) 0.55441(16) 0.0584(6) Uani 1 1 d . . . . .
C28 C 0.9189(2) 0.0782(2) 0.83748(17) 0.0461(6) Uani 1 1 d . . . . .
O2 O 0.6076(3) 0.2641(3) 0.78846(17) 0.1096(9) Uani 1 1 d . . . . .
H2 H 0.640835 0.254991 0.835006 0.164 Uiso 1 1 calc R U . . .
C4 C 0.9315(2) 0.0225(2) 0.73639(17) 0.0472(6) Uani 1 1 d . . . . .
C5 C 0.8117(2) -0.0655(2) 0.68177(18) 0.0495(6) Uani 1 1 d . . . . .
C32 C 0.7774(2) 0.2364(2) 0.99978(18) 0.0519(6) Uani 1 1 d . . . . .
H32 H 0.789342 0.256898 1.066169 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9821(2) 0.1135(2) 0.68605(18) 0.0480(6) Uani 1 1 d . . . . .
C14 C 0.9833(2) 0.2448(2) 0.60849(18) 0.0529(6) Uani 1 1 d . . . . .
C31 C 0.8448(2) 0.1724(2) 0.95360(17) 0.0489(6) Uani 1 1 d . . . . .
C29 C 0.9765(2) 0.0836(2) 0.9236(2) 0.0601(7) Uani 1 1 d . . . . .
H29 H 1.035903 0.053719 0.932166 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7828(2) 0.3625(2) 0.5031(2) 0.0567(7) Uani 1 1 d . . . . .
C33 C 0.6496(2) 0.3399(2) 1.02174(19) 0.0557(7) Uani 1 1 d . . . . .
C6 C 0.7233(2) -0.1193(2) 0.7287(2) 0.0635(7) Uani 1 1 d . . . . .
H6 H 0.734772 -0.098946 0.795118 0.076 Uiso 1 1 calc R U . . .
C17 C 0.7506(2) 0.3208(2) 0.4035(2) 0.0620(7) Uani 1 1 d . . . . .
C15 C 0.9353(3) 0.3106(2) 0.56152(18) 0.0567(7) Uani 1 1 d . . . . .
H15 H 0.986120 0.363643 0.535500 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7921(2) -0.0999(2) 0.5829(2) 0.0603(7) Uani 1 1 d . . . . .
H10 H 0.850411 -0.066328 0.549280 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7195(3) 0.4531(2) 1.0703(2) 0.0657(8) Uani 1 1 d . . . . .
C12 C 1.0952(2) 0.1598(2) 0.6673(2) 0.0629(7) Uani 1 1 d . . . . .
H12 H 1.160211 0.140396 0.683641 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0180(2) -0.0431(2) 0.7402(2) 0.0630(7) Uani 1 1 d . . . . .
H3A H 1.093553 0.009065 0.775163 0.094 Uiso 1 1 calc R U . . .
H3B H 1.027772 -0.077283 0.676439 0.094 Uiso 1 1 calc R U . . .
H3C H 0.986373 -0.101816 0.771362 0.094 Uiso 1 1 calc R U . . .
C1 C 0.6176(3) 0.1944(3) 0.7114(2) 0.0647(8) Uani 1 1 d . . . . .
C34 C 0.5281(3) 0.2950(3) 1.0266(2) 0.0699(8) Uani 1 1 d . . . . .
C18 C 0.7025(3) 0.3816(3) 0.3571(3) 0.0750(9) Uani 1 1 d . . . . .
H18 H 0.682226 0.356427 0.291052 0.090 Uiso 1 1 calc R U . . .
C13 C 1.0953(3) 0.2414(3) 0.6191(2) 0.0678(8) Uani 1 1 d . . . . .
H13 H 1.160726 0.285879 0.597871 0.081 Uiso 1 1 calc R U . . .
C21 C 0.7635(3) 0.4606(2) 0.5550(2) 0.0656(8) Uani 1 1 d . . . . .
C30 C 0.9299(3) 0.1416(2) 0.9956(2) 0.0632(7) Uani 1 1 d . . . . .
H30 H 0.952563 0.156988 1.060877 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7655(3) 0.2101(3) 0.3499(2) 0.0718(8) Uani 1 1 d . . . . .
H25 H 0.843866 0.212589 0.375299 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6189(3) -0.2023(3) 0.6790(3) 0.0763(9) Uani 1 1 d . . . . .
H7 H 0.560610 -0.237070 0.712048 0.092 Uiso 1 1 calc R U . . .
C9 C 0.6872(3) -0.1836(3) 0.5335(2) 0.0712(8) Uani 1 1 d . . . . .
H9 H 0.675904 -0.205703 0.467152 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7135(3) 0.5171(3) 0.5038(3) 0.0822(10) Uani 1 1 d . . . . .
H20 H 0.699823 0.582510 0.536430 0.099 Uiso 1 1 calc R U . . .
C8 C 0.5997(3) -0.2343(3) 0.5807(3) 0.0742(9) Uani 1 1 d . . . . .
H8 H 0.528593 -0.289503 0.547104 0.089 Uiso 1 1 calc R U . . .
C42 C 0.4537(3) 0.1727(3) 0.9704(3) 0.0851(10) Uani 1 1 d . . . . .
C22 C 0.7984(3) 0.5044(3) 0.6620(3) 0.0834(10) Uani 1 1 d . . . . .
H22 H 0.804928 0.440530 0.684790 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6646(3) 0.5184(3) 1.1275(3) 0.0929(11) Uani 1 1 d . . . . .
H37 H 0.709011 0.593383 1.161594 0.111 Uiso 1 1 calc R U . . .
C2 C 0.5463(3) 0.1927(4) 0.6246(2) 0.0949(12) Uani 1 1 d . . . . .
H2A H 0.593905 0.247213 0.595003 0.142 Uiso 1 1 calc R U . . .
H2B H 0.478262 0.212171 0.641792 0.142 Uiso 1 1 calc R U . . .
H2C H 0.520491 0.117499 0.580817 0.142 Uiso 1 1 calc R U . . .
C39 C 0.8471(3) 0.5069(3) 1.0563(2) 0.0769(9) Uani 1 1 d . . . . .
H39 H 0.873595 0.444300 1.025064 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4801(3) 0.3662(3) 1.0853(3) 0.0979(12) Uani 1 1 d . . . . .
H35 H 0.399939 0.338377 1.090926 0.118 Uiso 1 1 calc R U . . .
C27 C 0.7629(4) 0.1948(4) 0.2429(2) 0.1018(12) Uani 1 1 d . . . . .
H27A H 0.685453 0.187116 0.214824 0.153 Uiso 1 1 calc R U . . .
H27B H 0.780261 0.127287 0.214464 0.153 Uiso 1 1 calc R U . . .
H27C H 0.821235 0.260351 0.232068 0.153 Uiso 1 1 calc R U . . .
C19 C 0.6842(3) 0.4785(3) 0.4069(3) 0.0867(11) Uani 1 1 d . . . . .
H19 H 0.651532 0.518100 0.374250 0.104 Uiso 1 1 calc R U . . .
C36 C 0.5468(4) 0.4753(4) 1.1349(3) 0.1087(14) Uani 1 1 d . . . . .
H36 H 0.512182 0.520719 1.174066 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6738(4) 0.1070(3) 0.3685(3) 0.1081(13) Uani 1 1 d . . . . .
H26A H 0.680004 0.115231 0.435975 0.162 Uiso 1 1 calc R U . . .
H26B H 0.687834 0.038642 0.336827 0.162 Uiso 1 1 calc R U . . .
H26C H 0.595622 0.101915 0.344614 0.162 Uiso 1 1 calc R U . . .
C24 C 0.9185(4) 0.5976(4) 0.6885(3) 0.1390(19) Uani 1 1 d . . . . .
H24A H 0.976389 0.569085 0.659562 0.209 Uiso 1 1 calc R U . . .
H24B H 0.940207 0.621962 0.756685 0.209 Uiso 1 1 calc R U . . .
H24C H 0.915742 0.661321 0.666304 0.209 Uiso 1 1 calc R U . . .
C23 C 0.7046(5) 0.5434(5) 0.7123(3) 0.1428(19) Uani 1 1 d . . . . .
H23A H 0.701718 0.610973 0.696658 0.214 Uiso 1 1 calc R U . . .
H23B H 0.725071 0.559982 0.780094 0.214 Uiso 1 1 calc R U . . .
H23C H 0.628318 0.483666 0.691563 0.214 Uiso 1 1 calc R U . . .
C40 C 0.9314(4) 0.5730(6) 1.1465(4) 0.188(3) Uani 1 1 d . . . . .
H40A H 0.908145 0.635226 1.179187 0.283 Uiso 1 1 calc R U . . .
H40B H 1.010307 0.602619 1.131703 0.283 Uiso 1 1 calc R U . . .
H40C H 0.930020 0.523513 1.186640 0.283 Uiso 1 1 calc R U . . .
C41 C 0.8512(4) 0.5789(6) 0.9887(5) 0.198(3) Uani 1 1 d . . . . .
H41A H 0.791921 0.535993 0.933665 0.297 Uiso 1 1 calc R U . . .
H41B H 0.928342 0.600076 0.969135 0.297 Uiso 1 1 calc R U . . .
H41C H 0.835922 0.646657 1.020049 0.297 Uiso 1 1 calc R U . . .
C44 C 0.3485(5) 0.1715(5) 0.9062(5) 0.195(3) Uani 1 1 d . . . A -1
H44A H 0.293700 0.193682 0.944868 0.292 Uiso 1 1 calc R U . A -1
H44B H 0.309365 0.095813 0.864480 0.292 Uiso 1 1 calc R U . A -1
H44C H 0.376258 0.224284 0.868879 0.292 Uiso 1 1 calc R U . A -1
C43 C 0.4129(6) 0.1011(4) 1.0382(4) 0.212(4) Uani 1 1 d . . . B -1
H43A H 0.480702 0.104577 1.078520 0.317 Uiso 1 1 calc R U . B -1
H43B H 0.370361 0.023108 1.002352 0.317 Uiso 1 1 calc R U . B -1
H43C H 0.361697 0.129946 1.076748 0.317 Uiso 1 1 calc R U . B -1


_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
N3 C28 1.360(3) . ?
N3 C31 1.370(3) . ?
N3 H3 0.8600 . ?
N1 C11 1.365(3) . ?
N1 C14 1.371(3) . ?
N1 H1 0.8600 . ?
N4 C32 1.278(3) . ?
N4 C33 1.443(3) . ?
O1 C1 1.198(3) . ?
N2 C15 1.265(3) . ?
N2 C16 1.425(3) . ?
C28 C29 1.375(3) . ?
C28 C4 1.516(3) . ?
O2 C1 1.295(4) . ?
O2 H2 0.8200 . ?
C4 C11 1.512(3) . ?
C4 C5 1.537(3) . ?
C4 C3 1.542(3) . ?
C5 C6 1.384(3) . ?
C5 C10 1.385(4) . ?
C32 C31 1.419(3) . ?
C32 H32 0.9300 . ?
C11 C12 1.370(3) . ?
C14 C13 1.363(4) . ?
C14 C15 1.439(4) . ?
C31 C30 1.375(3) . ?
C29 C30 1.390(4) . ?
C29 H29 0.9300 . ?
C16 C21 1.401(4) . ?
C16 C17 1.405(4) . ?
C33 C34 1.400(4) . ?
C33 C38 1.401(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C17 C18 1.380(4) . ?
C17 C25 1.520(4) . ?
C15 H15 0.9300 . ?
C10 C9 1.381(4) . ?
C10 H10 0.9300 . ?
C38 C37 1.386(4) . ?
C38 C39 1.515(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 C2 1.479(4) . ?
C34 C35 1.386(4) . ?
C34 C42 1.524(4) . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C21 C20 1.393(4) . ?
C21 C22 1.509(5) . ?
C30 H30 0.9300 . ?
C25 C26 1.520(4) . ?
C25 C27 1.523(4) . ?
C25 H25 0.9800 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C9 C8 1.365(4) . ?
C9 H9 0.9300 . ?
C20 C19 1.365(5) . ?
C20 H20 0.9300 . ?
C8 H8 0.9300 . ?
C42 C43 1.507(6) . ?
C42 C44 1.523(6) . ?
C22 C24 1.504(5) . ?
C22 C23 1.532(5) . ?
C22 H22 0.9800 . ?
C37 C36 1.365(5) . ?
C37 H37 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C39 C40 1.493(5) . ?
C39 C41 1.500(6) . ?
C39 H39 0.9800 . ?
C35 C36 1.358(5) . ?
C35 H35 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C19 H19 0.9300 . ?
C36 H36 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 N3 C31 110.2(2) . . ?
C28 N3 H3 124.9 . . ?
C31 N3 H3 124.9 . . ?
C11 N1 C14 110.2(2) . . ?
C11 N1 H1 124.9 . . ?
C14 N1 H1 124.9 . . ?
C32 N4 C33 117.3(2) . . ?
C15 N2 C16 119.8(2) . . ?
N3 C28 C29 107.1(2) . . ?
N3 C28 C4 122.4(2) . . ?
C29 C28 C4 130.4(2) . . ?
C1 O2 H2 109.5 . . ?
C11 C4 C28 109.73(19) . . ?
C11 C4 C5 111.5(2) . . ?
C28 C4 C5 110.9(2) . . ?
C11 C4 C3 108.6(2) . . ?
C28 C4 C3 108.9(2) . . ?
C5 C4 C3 107.1(2) . . ?
C6 C5 C10 117.5(3) . . ?
C6 C5 C4 121.6(2) . . ?
C10 C5 C4 120.6(2) . . ?
N4 C32 C31 127.1(2) . . ?
N4 C32 H32 116.5 . . ?
C31 C32 H32 116.5 . . ?
N1 C11 C12 106.9(2) . . ?
N1 C11 C4 122.6(2) . . ?
C12 C11 C4 130.4(2) . . ?
C13 C14 N1 106.7(2) . . ?
C13 C14 C15 130.7(2) . . ?
N1 C14 C15 122.6(2) . . ?
N3 C31 C30 106.7(2) . . ?
N3 C31 C32 125.8(2) . . ?
C30 C31 C32 127.5(2) . . ?
C28 C29 C30 107.8(2) . . ?
C28 C29 H29 126.1 . . ?
C30 C29 H29 126.1 . . ?
C21 C16 C17 121.5(3) . . ?
C21 C16 N2 118.4(3) . . ?
C17 C16 N2 119.8(2) . . ?
C34 C33 C38 122.0(3) . . ?
C34 C33 N4 118.5(2) . . ?
C38 C33 N4 119.4(2) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C25 121.6(3) . . ?
C16 C17 C25 120.3(2) . . ?
N2 C15 C14 122.3(2) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C37 C38 C33 117.2(3) . . ?
C37 C38 C39 120.2(3) . . ?
C33 C38 C39 122.4(3) . . ?
C11 C12 C13 107.7(2) . . ?
C11 C12 H12 126.1 . . ?
C13 C12 H12 126.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C1 O2 122.6(3) . . ?
O1 C1 C2 123.8(3) . . ?
O2 C1 C2 113.5(3) . . ?
C35 C34 C33 117.0(3) . . ?
C35 C34 C42 122.3(3) . . ?
C33 C34 C42 120.7(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C14 C13 C12 108.4(2) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C20 C21 C16 117.4(3) . . ?
C20 C21 C22 121.6(3) . . ?
C16 C21 C22 121.0(3) . . ?
C31 C30 C29 108.2(2) . . ?
C31 C30 H30 125.9 . . ?
C29 C30 H30 125.9 . . ?
C17 C25 C26 111.1(3) . . ?
C17 C25 C27 113.8(3) . . ?
C26 C25 C27 110.3(3) . . ?
C17 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C43 C42 C44 111.2(4) . . ?
C43 C42 C34 109.8(3) . . ?
C44 C42 C34 110.4(3) . . ?
C24 C22 C21 111.0(3) . . ?
C24 C22 C23 111.4(4) . . ?
C21 C22 C23 112.5(3) . . ?
C24 C22 H22 107.2 . . ?
C21 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C40 C39 C41 111.5(4) . . ?
C40 C39 C38 114.6(3) . . ?
C41 C39 C38 109.2(3) . . ?
C40 C39 H39 107.1 . . ?
C41 C39 H39 107.1 . . ?
C38 C39 H39 107.1 . . ?
C36 C35 C34 121.9(3) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 N3 C28 C29 -0.6(3) . . . . ?
C31 N3 C28 C4 178.3(2) . . . . ?
N3 C28 C4 C11 67.5(3) . . . . ?
C29 C28 C4 C11 -113.8(3) . . . . ?
N3 C28 C4 C5 -56.1(3) . . . . ?
C29 C28 C4 C5 122.5(3) . . . . ?
N3 C28 C4 C3 -173.7(2) . . . . ?
C29 C28 C4 C3 5.0(4) . . . . ?
C11 C4 C5 C6 -147.9(2) . . . . ?
C28 C4 C5 C6 -25.3(3) . . . . ?
C3 C4 C5 C6 93.4(3) . . . . ?
C11 C4 C5 C10 37.0(3) . . . . ?
C28 C4 C5 C10 159.6(2) . . . . ?
C3 C4 C5 C10 -81.7(3) . . . . ?
C33 N4 C32 C31 -176.0(2) . . . . ?
C14 N1 C11 C12 0.0(3) . . . . ?
C14 N1 C11 C4 179.9(2) . . . . ?
C28 C4 C11 N1 -78.1(3) . . . . ?
C5 C4 C11 N1 45.1(3) . . . . ?
C3 C4 C11 N1 162.9(2) . . . . ?
C28 C4 C11 C12 101.7(3) . . . . ?
C5 C4 C11 C12 -135.1(3) . . . . ?
C3 C4 C11 C12 -17.3(4) . . . . ?
C11 N1 C14 C13 -0.1(3) . . . . ?
C11 N1 C14 C15 177.9(2) . . . . ?
C28 N3 C31 C30 0.4(3) . . . . ?
C28 N3 C31 C32 178.1(2) . . . . ?
N4 C32 C31 N3 -0.6(4) . . . . ?
N4 C32 C31 C30 176.7(3) . . . . ?
N3 C28 C29 C30 0.6(3) . . . . ?
C4 C28 C29 C30 -178.2(2) . . . . ?
C15 N2 C16 C21 -100.9(3) . . . . ?
C15 N2 C16 C17 84.6(3) . . . . ?
C32 N4 C33 C34 -113.0(3) . . . . ?
C32 N4 C33 C38 70.7(3) . . . . ?
C10 C5 C6 C7 -1.3(4) . . . . ?
C4 C5 C6 C7 -176.6(3) . . . . ?
C21 C16 C17 C18 2.1(4) . . . . ?
N2 C16 C17 C18 176.4(2) . . . . ?
C21 C16 C17 C25 -176.2(3) . . . . ?
N2 C16 C17 C25 -1.9(4) . . . . ?
C16 N2 C15 C14 -177.0(2) . . . . ?
C13 C14 C15 N2 176.5(3) . . . . ?
N1 C14 C15 N2 -0.9(4) . . . . ?
C6 C5 C10 C9 1.1(4) . . . . ?
C4 C5 C10 C9 176.4(2) . . . . ?
C34 C33 C38 C37 2.8(5) . . . . ?
N4 C33 C38 C37 179.0(3) . . . . ?
C34 C33 C38 C39 -172.5(3) . . . . ?
N4 C33 C38 C39 3.7(4) . . . . ?
N1 C11 C12 C13 0.0(3) . . . . ?
C4 C11 C12 C13 -179.8(3) . . . . ?
C38 C33 C34 C35 -2.8(5) . . . . ?
N4 C33 C34 C35 -179.0(3) . . . . ?
C38 C33 C34 C42 178.0(3) . . . . ?
N4 C33 C34 C42 1.8(4) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C25 C17 C18 C19 176.8(3) . . . . ?
N1 C14 C13 C12 0.1(3) . . . . ?
C15 C14 C13 C12 -177.6(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C17 C16 C21 C20 -1.4(4) . . . . ?
N2 C16 C21 C20 -175.8(2) . . . . ?
C17 C16 C21 C22 180.0(3) . . . . ?
N2 C16 C21 C22 5.6(4) . . . . ?
N3 C31 C30 C29 0.1(3) . . . . ?
C32 C31 C30 C29 -177.6(2) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C18 C17 C25 C26 -105.9(3) . . . . ?
C16 C17 C25 C26 72.3(4) . . . . ?
C18 C17 C25 C27 19.2(4) . . . . ?
C16 C17 C25 C27 -162.6(3) . . . . ?
C5 C6 C7 C8 0.2(5) . . . . ?
C5 C10 C9 C8 0.2(4) . . . . ?
C16 C21 C20 C19 0.1(5) . . . . ?
C22 C21 C20 C19 178.7(3) . . . . ?
C10 C9 C8 C7 -1.3(5) . . . . ?
C6 C7 C8 C9 1.1(5) . . . . ?
C35 C34 C42 C43 -66.2(5) . . . . ?
C33 C34 C42 C43 113.0(4) . . . . ?
C35 C34 C42 C44 56.7(5) . . . . ?
C33 C34 C42 C44 -124.1(4) . . . . ?
C20 C21 C22 C24 -82.3(4) . . . . ?
C16 C21 C22 C24 96.2(4) . . . . ?
C20 C21 C22 C23 43.2(4) . . . . ?
C16 C21 C22 C23 -138.2(3) . . . . ?
C33 C38 C37 C36 -1.2(6) . . . . ?
C39 C38 C37 C36 174.2(4) . . . . ?
C37 C38 C39 C40 50.1(5) . . . . ?
C33 C38 C39 C40 -134.7(4) . . . . ?
C37 C38 C39 C41 -75.6(5) . . . . ?
C33 C38 C39 C41 99.5(4) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C42 C34 C35 C36 -179.7(4) . . . . ?
C21 C20 C19 C18 0.6(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C34 C35 C36 C37 0.4(7) . . . . ?
C38 C37 C36 C35 -0.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O1 0.86 1.96 2.810(3) 171.8 . yes
N1 H1 O1 0.86 2.13 2.954(3) 159.9 . yes
O2 H2 N4 0.82 1.87 2.668(3) 163.1 . yes

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_exp_356_a_2
_database_code_depnum_ccdc_archive 'CCDC 1902678'
loop_
_audit_author_name
_audit_author_address
'Ravi Kumar Kottalanka'
;VIgnan's Foundation for Science Technology and Research 
India
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ZnCl2N4C63H54
_chemical_formula_moiety         'C56 H46 Cl2 N4 Zn, C7 H8'
_chemical_formula_sum            'C63 H54 Cl2 N4 Zn'
_chemical_formula_weight         1003.46
_chemical_oxdiff_usercomment     'PALE YELLOW BLOCK'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.8769(3)
_cell_length_b                   13.4192(4)
_cell_length_c                   17.2498(4)
_cell_angle_alpha                85.646(2)
_cell_angle_beta                 89.156(2)
_cell_angle_gamma                73.944(3)
_cell_volume                     2634.32(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14885
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      73.9700
_cell_measurement_theta_min      4.4050
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2650
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.8798
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26749
_diffrn_reflns_theta_full        74.4658
_diffrn_reflns_theta_max         74.47
_diffrn_reflns_theta_min         4.14
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9941
_diffrn_measured_fraction_theta_max 0.9581
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  17.00   0.50   10.00    --    0.00 -57.00  60.00   54
  2  ω    -32.00  16.00   0.50   10.00    --    0.00 -37.00 -30.00   96
  3  ω    -22.00  50.00   0.50   10.00    --    0.00  57.00-120.00  144
  4  ω    -88.00 -36.00   0.50   10.00    --    0.00 -37.00 -30.00  104
  5  ω    -72.00 -47.00   0.50   10.00    --    0.00 -57.00  60.00   50
  6  ω      0.00  26.00   0.50   10.00    --    0.00  37.00-180.00   52
  7  ω     16.00  84.00   0.50   10.00    --    0.00  37.00 -60.00  136
  8  ω     63.00  88.00   0.50   10.00    --    0.00  57.00-120.00   50
  9  ω     87.00 113.00   0.50   10.00    --   95.80 -82.00 -90.00   52
 10  ω      7.00 115.00   0.50   10.00    --   95.80 -30.00 -30.00  216
 11  ω     12.00  85.00   0.50   10.00    --   95.80 -15.00-150.00  146
 12  ω    141.00 184.00   0.50   10.00    --   95.80  61.00 -60.00   86
 13  ω     76.00 121.00   0.50   10.00    --   95.80  45.00   0.00   90
 14  ω     66.00 106.00   0.50   10.00    --   95.80 -82.00 150.00   80
 15  ω     68.00 176.00   0.50   10.00    --   95.80  15.00 120.00  216
 16  ω     17.00  44.00   0.50   10.00    --   95.80 -82.00 150.00   54
 17  ω      9.00 120.00   0.50   10.00    --   95.80 -61.00-150.00  222
 18  ω     18.00  91.00   0.50   10.00    --   95.80 -61.00 120.00  146
 19  ω     52.00 127.00   0.50   10.00    --   95.80 -82.00   0.00  150
 20  ω     85.00 124.00   0.50   10.00    --   95.80 -82.00  60.00   78
 21  ω     10.00 127.00   0.50   10.00    --   95.80 -82.00-150.00  234
 22  ω     20.00 119.00   0.50   10.00    --   95.80 -61.00   0.00  198
 23  ω     86.00 120.00   0.50   10.00    --   95.80  30.00   0.00   68
 24  ω    144.00 170.00   0.50   10.00    --   95.80  30.00   0.00   52
 25  ω     97.00 122.00   0.50   10.00    --   95.80 -15.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0362430000
_diffrn_orient_matrix_UB_12      0.0639232000
_diffrn_orient_matrix_UB_13      -0.0780977000
_diffrn_orient_matrix_UB_21      -0.1204773000
_diffrn_orient_matrix_UB_22      0.0529182000
_diffrn_orient_matrix_UB_23      0.0340534000
_diffrn_orient_matrix_UB_31      0.0488960000
_diffrn_orient_matrix_UB_32      0.0864009000
_diffrn_orient_matrix_UB_33      0.0276370000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                8926
_reflns_number_total             10280
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.2754
_refine_diff_density_min         -0.8652
_refine_diff_density_rms         0.0870
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             10.6897
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.0445
_refine_ls_shift/su_max          0.0021
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0876P)²+3.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1560
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C4)
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8ba), C59(H59), C11(H2aa), C54(H48), C41(H41), C23(H31), C22(H32),
 C16(H2ba), C53(H47), C40(H40), C30(H24), C56(H50), C29(H23), C35(H35),
 C24(H30), C17(H0ba), C20(H7aa), C26(H28), C34(H34), C19(H8aa), C25(H29),
 C18(H9aa), C52(H46), C28(H22), C44(H44), C62(H62), C13(H4aa), C32(H26),
 C31(H25), C63(H63), C55(H49), C60(H60), C4(H4ba), C43(H43), C61(H61)
3.b Idealised Me refined as rotating group:
 C57(H57a,H57b,H57c), C1(H0aa,H0ab,H0ac)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Zn1 Zn 0.45956(3) 0.76612(3) 0.73007(2) 0.02679(12) Uani 1.000000 .
Cl02 Cl 0.42201(6) 0.71416(5) 0.85292(4) 0.03032(15) Uani 1.000000 .
Cl3 Cl 0.61809(6) 0.66084(6) 0.67938(4) 0.03555(17) Uani 1.000000 .
N004 N 0.3560(2) 0.55710(17) 0.72212(13) 0.0259(5) Uani 1.000000 .
C3aa C 0.5558(2) 0.95131(19) 0.74887(15) 0.0250(5) Uani 1.000000 .
N5 N 0.4654(2) 0.91241(18) 0.72519(13) 0.0283(5) Uani 1.000000 .
C52 C 0.4293(3) 0.4418(2) 0.87581(16) 0.0279(5) Uani 1.000000 .
C5aa C 0.7560(2) 0.7748(2) 0.90255(15) 0.0243(5) Uani 1.000000 .
C8ba C 0.3135(4) 1.0402(3) 0.5096(2) 0.0483(8) Uani 1.000000 .
H8ba H 0.3751(4) 0.9797(3) 0.5099(2) 0.0580(10) Uiso 1.000000 R
C1ba C 0.2756(3) 0.9841(2) 0.64797(17) 0.0339(6) Uani 1.000000 .
N6 N 0.3181(2) 0.78780(17) 0.66469(13) 0.0280(5) Uani 1.000000 .
C59 C 0.8672(3) 0.2174(3) 0.7506(2) 0.0485(8) Uani 1.000000 .
H59 H 0.8717(3) 0.2798(3) 0.7686(2) 0.0582(10) Uiso 1.000000 R
C2aa C 0.5405(3) 1.0523(2) 0.71183(17) 0.0305(6) Uani 1.000000 .
H2aa H 0.5885(3) 1.0956(2) 0.71745(17) 0.0365(7) Uiso 1.000000 R
N14 N 0.6593(2) 0.81448(17) 0.84417(13) 0.0246(4) Uani 1.000000 .
C9ba C 0.3970(3) 0.9869(2) 0.67652(17) 0.0311(6) Uani 1.000000 .
C48 C 0.5134(3) 0.3317(2) 0.51406(16) 0.0352(6) Uani 1.000000 .
H48 H 0.5441(3) 0.3085(2) 0.46667(16) 0.0423(8) Uiso 1.000000 R
C3ba C 0.2456(3) 1.0605(2) 0.57500(18) 0.0371(5) Uani 1.000000 .
C38 C 0.3736(2) 0.44243(19) 0.73470(15) 0.0253(5) Uani 1.000000 .
C45 C 0.4230(2) 0.3975(2) 0.65780(15) 0.0261(5) Uani 1.000000 .
C1aa C 0.4425(3) 1.0740(2) 0.66653(17) 0.0324(6) Uani 1.000000 .
C0aa C 0.1892(3) 1.0166(3) 0.71597(19) 0.0421(7) Uani 1.000000 .
C41 C 0.0558(3) 0.4726(3) 0.80167(18) 0.0369(7) Uani 1.000000 .
H41 H -0.0117(3) 0.5255(3) 0.81002(18) 0.0442(8) Uiso 1.000000 R
C54 C 0.5842(3) 0.3051(2) 0.93837(17) 0.0325(6) Uani 1.000000 .
C31 C 0.7475(3) 0.4930(2) 0.89122(17) 0.0317(6) Uani 1.000000 .
H31 H 0.7220(3) 0.4536(2) 0.85680(17) 0.0380(7) Uiso 1.000000 R
C58 C 0.9031(3) 0.1272(2) 0.79870(18) 0.0357(6) Uani 1.000000 .
C42 C 0.0571(3) 0.3704(3) 0.81796(18) 0.0387(7) Uani 1.000000 .
C32 C 0.7318(2) 0.5983(2) 0.87293(16) 0.0284(5) Uani 1.000000 .
H32 H 0.6981(2) 0.6286(2) 0.82547(16) 0.0341(7) Uiso 1.000000 R
C56 C 0.5513(3) 0.3103(2) 0.80020(16) 0.0301(6) Uani 1.000000 .
C2ba C 0.9690(2) 0.7766(2) 0.91177(17) 0.0302(6) Uani 1.000000 .
H2ba H 0.9594(2) 0.7788(2) 0.96528(17) 0.0363(7) Uiso 1.000000 R
C55 C 0.6139(3) 0.2633(2) 0.86731(17) 0.0334(6) Uani 1.000000 .
C47 C 0.4096(3) 0.3148(2) 0.54026(16) 0.0338(6) Uani 1.000000 .
H47 H 0.3693(3) 0.2816(2) 0.50978(16) 0.0406(7) Uiso 1.000000 R
C6aa C 0.8743(2) 0.7760(2) 0.86516(15) 0.0258(5) Uani 1.000000 .
C40 C 0.1560(3) 0.4967(2) 0.77264(17) 0.0321(6) Uani 1.000000 .
H40 H 0.1547(3) 0.5660(2) 0.76189(17) 0.0385(7) Uiso 1.000000 R
C24 C 0.6363(3) 0.9867(2) 1.08315(17) 0.0353(6) Uani 1.000000 .
H24 H 0.6090(3) 1.0327(2) 1.12136(17) 0.0423(8) Uiso 1.000000 R
C36 C 0.2711(2) 0.7138(2) 0.63564(15) 0.0244(5) Uani 1.000000 .
C50 C 0.5267(3) 0.4173(2) 0.62952(16) 0.0311(6) Uani 1.000000 .
H50 H 0.5654(3) 0.4534(2) 0.65855(16) 0.0373(7) Uiso 1.000000 R
C23 C 0.7140(3) 1.0065(2) 1.02783(18) 0.0354(6) Uani 1.000000 .
H23 H 0.7385(3) 1.0666(2) 1.02832(18) 0.0425(8) Uiso 1.000000 R
C35 C 0.1873(2) 0.7627(2) 0.57727(16) 0.0292(6) Uani 1.000000 .
H35 H 0.1437(2) 0.7306(2) 0.54838(16) 0.0351(7) Uiso 1.000000 R
C30 C 0.8009(3) 0.4464(2) 0.96036(17) 0.0330(6) Uani 1.000000 .
H30 H 0.8115(3) 0.3757(2) 0.97258(17) 0.0396(7) Uiso 1.000000 R
C27 C 0.7658(2) 0.6594(2) 0.92471(15) 0.0253(5) Uani 1.000000 .
C0ba C 1.0773(2) 0.7738(2) 0.87936(18) 0.0326(6) Uani 1.000000 .
H0ba H 1.1398(2) 0.7743(2) 0.91108(18) 0.0391(7) Uiso 1.000000 R
C7aa C 0.8920(3) 0.7679(2) 0.78557(16) 0.0294(6) Uani 1.000000 .
H7aa H 0.8310(3) 0.7638(2) 0.75387(16) 0.0352(7) Uiso 1.000000 R
C28 C 0.8206(2) 0.6114(2) 0.99427(16) 0.0296(6) Uani 1.000000 .
H28 H 0.8452(2) 0.6506(2) 1.02923(16) 0.0355(7) Uiso 1.000000 R
C34 C 0.1825(3) 0.8659(2) 0.57139(16) 0.0303(6) Uani 1.000000 .
H34 H 0.1348(3) 0.9175(2) 0.53803(16) 0.0364(7) Uiso 1.000000 R
C39 C 0.2576(2) 0.4193(2) 0.75948(15) 0.0261(5) Uani 1.000000 .
C8aa C 1.0006(3) 0.7659(2) 0.75340(18) 0.0349(6) Uani 1.000000 .
H8aa H 1.0116(3) 0.7615(2) 0.70013(18) 0.0419(8) Uiso 1.000000 R
C29 C 0.8385(3) 0.5054(2) 1.01146(17) 0.0331(6) Uani 1.000000 .
H29 H 0.8761(3) 0.4739(2) 1.05755(17) 0.0397(7) Uiso 1.000000 R
C9aa C 1.0923(3) 0.7703(2) 0.80016(18) 0.0346(6) Uani 1.000000 .
H9aa H 1.1641(3) 0.7709(2) 0.77819(18) 0.0416(8) Uiso 1.000000 R
C46 C 0.3644(3) 0.3471(2) 0.61198(15) 0.0291(6) Uani 1.000000 .
H46 H 0.2946(3) 0.3348(2) 0.62926(15) 0.0349(7) Uiso 1.000000 R
C22 C 0.7559(3) 0.9370(2) 0.97139(16) 0.0315(6) Uani 1.000000 .
H22 H 0.8074(3) 0.9516(2) 0.93395(16) 0.0378(7) Uiso 1.000000 R
C44 C 0.2575(3) 0.3157(2) 0.77663(16) 0.0308(6) Uani 1.000000 .
H44 H 0.3250(3) 0.2625(2) 0.76873(16) 0.0369(7) Uiso 1.000000 R
C62 C 0.8542(3) 0.0355(3) 0.6954(2) 0.0474(8) Uani 1.000000 .
H62 H 0.8507(3) -0.0269(3) 0.6768(2) 0.0569(10) Uiso 1.000000 R
C4aa C 0.6430(2) 0.9035(2) 0.80197(15) 0.0257(5) Uani 1.000000 .
H4aa H 0.6985(2) 0.9392(2) 0.80911(15) 0.0309(6) Uiso 1.000000 R
C7ba C 0.2920(4) 1.1075(3) 0.4436(2) 0.0548(10) Uani 1.000000 .
C37 C 0.2949(2) 0.6100(2) 0.66180(16) 0.0270(5) Uani 1.000000 .
C6ba C 0.1976(4) 1.1969(3) 0.4433(2) 0.0530(10) Uani 1.000000 .
C57 C 0.9493(3) 0.1267(3) 0.8798(2) 0.0481(8) Uani 1.000000 .
H57a H 1.0329(4) 0.114(2) 0.8783(3) 0.0721(12) Uiso 1.000000 GR
H57b H 0.9147(18) 0.1929(8) 0.9001(6) 0.0721(12) Uiso 1.000000 GR
H57c H 0.930(2) 0.0730(14) 0.9126(4) 0.0721(12) Uiso 1.000000 GR
C26 C 0.6421(3) 0.8277(2) 1.02552(16) 0.0318(6) Uani 1.000000 .
H26 H 0.6173(3) 0.7678(2) 1.02520(16) 0.0382(7) Uiso 1.000000 R
C51 C 0.4577(2) 0.3994(2) 0.80394(15) 0.0259(5) Uani 1.000000 .
C21 C 0.7219(2) 0.8459(2) 0.97008(15) 0.0247(5) Uani 1.000000 .
C25 C 0.5993(3) 0.8977(2) 1.08118(17) 0.0364(7) Uani 1.000000 .
H25 H 0.5453(3) 0.8848(2) 1.11744(17) 0.0437(8) Uiso 1.000000 R
C33 C 0.2642(3) 0.8790(2) 0.62577(16) 0.0312(6) Uani 1.000000 .
C63 C 0.8958(3) 0.0360(3) 0.76946(19) 0.0405(7) Uani 1.000000 .
H63 H 0.9195(3) -0.0261(3) 0.80035(19) 0.0486(8) Uiso 1.000000 R
C49 C 0.5717(3) 0.3834(2) 0.55883(16) 0.0335(6) Uani 1.000000 .
H49 H 0.6416(3) 0.3953(2) 0.54120(16) 0.0402(7) Uiso 1.000000 R
C53 C 0.4922(3) 0.3953(2) 0.94198(16) 0.0304(6) Uani 1.000000 .
C5ba C 0.1282(4) 1.2191(3) 0.5057(2) 0.0514(10) Uani 1.000000 .
C60 C 0.8251(3) 0.2174(3) 0.6764(2) 0.0540(9) Uani 1.000000 .
H60 H 0.8016(3) 0.2791(3) 0.6450(2) 0.0648(11) Uiso 1.000000 R
C4ba C 0.1509(3) 1.1507(2) 0.57373(19) 0.0371(5) Uani 1.000000 .
H4ba H 0.1036(3) 1.1653(2) 0.61719(19) 0.0445(6) Uiso 1.000000 R
C43 C 0.1578(3) 0.2917(2) 0.80529(18) 0.0367(7) Uani 1.000000 .
H43 H 0.1584(3) 0.2226(2) 0.81606(18) 0.0440(8) Uiso 1.000000 R
C61 C 0.8179(3) 0.1259(3) 0.6492(2) 0.0496(9) Uani 1.000000 .
H61 H 0.7885(3) 0.1254(3) 0.5996(2) 0.0596(10) Uiso 1.000000 R
H55 H 0.684(3) 0.196(3) 0.8677(19) 0.035(9) Uiso 1.000000 .
H1aa H 0.408(3) 1.129(3) 0.6375(19) 0.029(8) Uiso 1.000000 .
H54 H 0.629(3) 0.271(3) 0.983(2) 0.035(8) Uiso 1.000000 .
H52 H 0.362(3) 0.501(2) 0.8802(17) 0.021(7) Uiso 1.000000 .
H56 H 0.571(3) 0.278(3) 0.750(2) 0.035(8) Uiso 1.000000 .
H6ba H 0.187(3) 1.247(3) 0.394(2) 0.057(11) Uiso 1.000000 .
H7ba H 0.356(4) 1.085(3) 0.393(3) 0.063(12) Uiso 1.000000 .
H53 H 0.471(3) 0.420(3) 0.990(2) 0.042(9) Uiso 1.000000 .
H5ba H 0.066(3) 1.270(3) 0.519(2) 0.041(10) Uiso 1.000000 .
H37 H 0.258(3) 0.569(3) 0.6296(19) 0.034(8) Uiso 1.000000 .
H42 H -0.008(3) 0.355(3) 0.841(2) 0.044(10) Uiso 1.000000 .
H004 H 0.388(3) 0.583(3) 0.7544(19) 0.029(8) Uiso 1.000000 .
H14 H 0.608(4) 0.791(3) 0.848(2) 0.049(12) Uiso 1.000000 .
H0aa H 0.2129(13) 0.9674(11) 0.7601(5) 0.0631(11) Uiso 1.000000 GR
H0ab H 0.1897(17) 1.0845(9) 0.7297(10) 0.0631(11) Uiso 1.000000 GR
H0ac H 0.1116(5) 1.0181(19) 0.7001(5) 0.0631(11) Uiso 1.000000 GR


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 Cl02 2.2573(7) . ?
Zn1 Cl3 2.2300(8) . ?
Zn1 N5 1.979(2) . ?
Zn1 N6 1.979(2) . ?
N004 C38 1.494(3) . ?
N004 C37 1.319(4) . ?
N004 H004 0.82(3) . ?
C3aa N5 1.395(3) . ?
C3aa C2aa 1.419(4) . ?
C3aa C4aa 1.377(4) . ?
N5 C9ba 1.345(4) . ?
C52 C51 1.401(4) . ?
C52 C53 1.382(4) . ?
C52 H52 0.97(3) . ?
C5aa N14 1.494(3) . ?
C5aa C6aa 1.541(4) . ?
C5aa C27 1.539(4) . ?
C5aa C21 1.540(3) . ?
C8ba H8ba 0.9300 . ?
C8ba C3ba 1.377(5) . ?
C8ba C7ba 1.378(5) . ?
C1ba C9ba 1.542(4) . ?
C1ba C3ba 1.542(4) . ?
C1ba C0aa 1.554(4) . ?
C1ba C33 1.530(4) . ?
N6 C36 1.392(3) . ?
N6 C33 1.346(3) . ?
C59 H59 0.9300 . ?
C59 C58 1.381(5) . ?
C59 C60 1.381(5) . ?
C2aa H2aa 0.9300 . ?
C2aa C1aa 1.362(4) . ?
N14 C4aa 1.319(3) . ?
N14 H14 0.76(4) . ?
C9ba C1aa 1.415(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.377(4) . ?
C48 C49 1.386(4) . ?
C3ba C4ba 1.405(4) . ?
C38 C45 1.539(3) . ?
C38 C39 1.542(4) . ?
C38 C51 1.539(4) . ?
C45 C50 1.403(4) . ?
C45 C46 1.387(4) . ?
C1aa H1aa 0.87(3) . ?
C0aa H0aa 0.9600 . ?
C0aa H0ab 0.9600 . ?
C0aa H0ac 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.375(5) . ?
C41 C40 1.393(4) . ?
C54 C55 1.387(4) . ?
C54 C53 1.393(4) . ?
C54 H54 0.95(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C31 C30 1.380(4) . ?
C58 C57 1.509(5) . ?
C58 C63 1.383(4) . ?
C42 C43 1.386(5) . ?
C42 H42 0.94(4) . ?
C32 H32 0.9300 . ?
C32 C27 1.392(4) . ?
C56 C55 1.395(4) . ?
C56 C51 1.394(4) . ?
C56 H56 0.99(3) . ?
C2ba H2ba 0.9300 . ?
C2ba C6aa 1.394(4) . ?
C2ba C0ba 1.387(4) . ?
C55 H55 1.04(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.393(4) . ?
C6aa C7aa 1.394(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(4) . ?
C24 C25 1.385(4) . ?
C36 C35 1.415(4) . ?
C36 C37 1.383(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.382(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.366(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(4) . ?
C27 C28 1.397(4) . ?
C0ba H0ba 0.9300 . ?
C0ba C9aa 1.378(4) . ?
C7aa H7aa 0.9300 . ?
C7aa C8aa 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.414(4) . ?
C39 C44 1.399(4) . ?
C8aa H8aa 0.9300 . ?
C8aa C9aa 1.382(4) . ?
C29 H29 0.9300 . ?
C9aa H9aa 0.9300 . ?
C46 H46 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.390(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.386(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.377(5) . ?
C62 C61 1.367(5) . ?
C4aa H4aa 0.9300 . ?
C7ba C6ba 1.397(6) . ?
C7ba H7ba 1.16(4) . ?
C37 H37 1.00(3) . ?
C6ba C5ba 1.348(6) . ?
C6ba H6ba 1.03(4) . ?
C57 H57a 0.9600 . ?
C57 H57b 0.9600 . ?
C57 H57c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C21 1.392(4) . ?
C26 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C63 H63 0.9300 . ?
C49 H49 0.9300 . ?
C53 H53 0.92(4) . ?
C5ba C4ba 1.414(5) . ?
C5ba H5ba 0.90(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(6) . ?
C4ba H4ba 0.9300 . ?
C43 H43 0.9300 . ?
C61 H61 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
Cl3 Zn1 Cl02 113.57(3) . . ?
N5 Zn1 Cl02 109.77(7) . . ?
N5 Zn1 Cl3 112.62(7) . . ?
N6 Zn1 Cl02 109.54(7) . . ?
N6 Zn1 Cl3 112.50(7) . . ?
N6 Zn1 N5 97.73(9) . . ?
C37 N004 C38 120.3(2) . . ?
H004 N004 C38 116(2) . . ?
H004 N004 C37 124(2) . . ?
C2aa C3aa N5 108.7(2) . . ?
C4aa C3aa N5 126.7(2) . . ?
C4aa C3aa C2aa 124.6(2) . . ?
C3aa N5 Zn1 128.40(18) . . ?
C9ba N5 Zn1 122.34(18) . . ?
C9ba N5 C3aa 106.5(2) . . ?
C53 C52 C51 120.5(3) . . ?
H52 C52 C51 120.0(17) . . ?
H52 C52 C53 119.3(17) . . ?
C6aa C5aa N14 110.1(2) . . ?
C27 C5aa N14 107.9(2) . . ?
C27 C5aa C6aa 105.3(2) . . ?
C21 C5aa N14 105.2(2) . . ?
C21 C5aa C6aa 113.7(2) . . ?
C21 C5aa C27 114.6(2) . . ?
C3ba C8ba H8ba 119.3(2) . . ?
C7ba C8ba H8ba 119.3(3) . . ?
C7ba C8ba C3ba 121.4(4) . . ?
C3ba C1ba C9ba 106.7(2) . . ?
C0aa C1ba C9ba 106.6(2) . . ?
C0aa C1ba C3ba 113.0(3) . . ?
C33 C1ba C9ba 116.8(2) . . ?
C33 C1ba C3ba 107.4(2) . . ?
C33 C1ba C0aa 106.5(2) . . ?
C36 N6 Zn1 128.78(18) . . ?
C33 N6 Zn1 123.64(19) . . ?
C33 N6 C36 106.1(2) . . ?
C58 C59 H59 119.1(2) . . ?
C60 C59 H59 119.1(2) . . ?
C60 C59 C58 121.8(3) . . ?
H2aa C2aa C3aa 126.36(16) . . ?
C1aa C2aa C3aa 107.3(2) . . ?
C1aa C2aa H2aa 126.36(17) . . ?
C4aa N14 C5aa 123.1(2) . . ?
H14 N14 C5aa 117(3) . . ?
H14 N14 C4aa 117(3) . . ?
C1ba C9ba N5 123.5(2) . . ?
C1aa C9ba N5 110.6(2) . . ?
C1aa C9ba C1ba 125.1(3) . . ?
C47 C48 H48 120.23(16) . . ?
C49 C48 H48 120.23(17) . . ?
C49 C48 C47 119.5(3) . . ?
C1ba C3ba C8ba 119.3(3) . . ?
C4ba C3ba C8ba 119.1(3) . . ?
C4ba C3ba C1ba 121.6(3) . . ?
C45 C38 N004 105.7(2) . . ?
C39 C38 N004 110.1(2) . . ?
C39 C38 C45 114.0(2) . . ?
C51 C38 N004 109.2(2) . . ?
C51 C38 C45 112.8(2) . . ?
C51 C38 C39 105.1(2) . . ?
C50 C45 C38 118.0(2) . . ?
C46 C45 C38 123.1(2) . . ?
C46 C45 C50 118.6(2) . . ?
C9ba C1aa C2aa 106.9(3) . . ?
H1aa C1aa C2aa 131(2) . . ?
H1aa C1aa C9ba 122(2) . . ?
H0aa C0aa C1ba 109.5 . . ?
H0ab C0aa C1ba 109.5 . . ?
H0ab C0aa H0aa 109.5 . . ?
H0ac C0aa C1ba 109.5 . . ?
H0ac C0aa H0aa 109.5 . . ?
H0ac C0aa H0ab 109.5 . . ?
C42 C41 H41 120.09(18) . . ?
C40 C41 H41 120.09(18) . . ?
C40 C41 C42 119.8(3) . . ?
C53 C54 C55 119.4(3) . . ?
H54 C54 C55 118(2) . . ?
H54 C54 C53 122(2) . . ?
C32 C31 H31 119.90(17) . . ?
C30 C31 H31 119.90(17) . . ?
C30 C31 C32 120.2(3) . . ?
C57 C58 C59 122.0(3) . . ?
C63 C58 C59 117.3(3) . . ?
C63 C58 C57 120.7(3) . . ?
C43 C42 C41 119.9(3) . . ?
H42 C42 C41 120(2) . . ?
H42 C42 C43 120(2) . . ?
H32 C32 C31 119.58(17) . . ?
C27 C32 C31 120.8(3) . . ?
C27 C32 H32 119.58(16) . . ?
C51 C56 C55 120.4(3) . . ?
H56 C56 C55 119.6(19) . . ?
H56 C56 C51 120.0(19) . . ?
C6aa C2ba H2ba 119.58(16) . . ?
C0ba C2ba H2ba 119.58(17) . . ?
C0ba C2ba C6aa 120.8(3) . . ?
C56 C55 C54 120.3(3) . . ?
H55 C55 C54 116.3(18) . . ?
H55 C55 C56 123.4(18) . . ?
H47 C47 C48 119.71(16) . . ?
C46 C47 C48 120.6(3) . . ?
C46 C47 H47 119.71(17) . . ?
C2ba C6aa C5aa 120.1(2) . . ?
C7aa C6aa C5aa 121.2(2) . . ?
C7aa C6aa C2ba 118.6(2) . . ?
H40 C40 C41 119.41(18) . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.41(16) . . ?
C23 C24 H24 120.33(17) . . ?
C25 C24 H24 120.33(17) . . ?
C25 C24 C23 119.3(3) . . ?
C35 C36 N6 109.2(2) . . ?
C37 C36 N6 126.7(2) . . ?
C37 C36 C35 124.0(2) . . ?
H50 C50 C45 119.75(15) . . ?
C49 C50 C45 120.5(3) . . ?
C49 C50 H50 119.75(17) . . ?
H23 C23 C24 119.88(17) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.88(17) . . ?
H35 C35 C36 126.48(15) . . ?
C34 C35 C36 107.0(2) . . ?
C34 C35 H35 126.48(17) . . ?
H30 C30 C31 120.17(17) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.17(17) . . ?
C32 C27 C5aa 121.0(2) . . ?
C28 C27 C5aa 120.1(2) . . ?
C28 C27 C32 118.5(2) . . ?
H0ba C0ba C2ba 120.01(17) . . ?
C9aa C0ba C2ba 120.0(3) . . ?
C9aa C0ba H0ba 120.01(17) . . ?
H7aa C7aa C6aa 119.90(16) . . ?
C8aa C7aa C6aa 120.2(3) . . ?
C8aa C7aa H7aa 119.90(17) . . ?
H28 C28 C27 119.82(16) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.82(17) . . ?
H34 C34 C35 126.61(17) . . ?
C33 C34 C35 106.8(2) . . ?
C33 C34 H34 126.61(16) . . ?
C40 C39 C38 122.9(2) . . ?
C44 C39 C38 118.5(2) . . ?
C44 C39 C40 118.3(3) . . ?
H8aa C8aa C7aa 119.83(17) . . ?
C9aa C8aa C7aa 120.3(3) . . ?
C9aa C8aa H8aa 119.83(17) . . ?
C28 C29 C30 120.4(3) . . ?
H29 C29 C30 119.82(17) . . ?
H29 C29 C28 119.82(17) . . ?
C8aa C9aa C0ba 120.0(3) . . ?
H9aa C9aa C0ba 120.02(17) . . ?
H9aa C9aa C8aa 120.02(17) . . ?
C47 C46 C45 120.4(3) . . ?
H46 C46 C45 119.81(16) . . ?
H46 C46 C47 119.81(17) . . ?
H22 C22 C23 119.51(17) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.51(16) . . ?
H44 C44 C39 119.73(16) . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 H44 119.73(17) . . ?
C63 C62 H62 119.8(2) . . ?
C61 C62 H62 119.8(2) . . ?
C61 C62 C63 120.4(3) . . ?
N14 C4aa C3aa 129.4(3) . . ?
H4aa C4aa C3aa 115.32(15) . . ?
H4aa C4aa N14 115.32(16) . . ?
C6ba C7ba C8ba 118.7(4) . . ?
H7ba C7ba C8ba 116(2) . . ?
H7ba C7ba C6ba 125(2) . . ?
C36 C37 N004 131.3(3) . . ?
H37 C37 N004 114.7(19) . . ?
H37 C37 C36 114.0(19) . . ?
C5ba C6ba C7ba 121.7(3) . . ?
H6ba C6ba C7ba 116(2) . . ?
H6ba C6ba C5ba 122(2) . . ?
H57a C57 C58 109.5 . . ?
H57b C57 C58 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C58 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
C21 C26 H26 119.60(16) . . ?
C25 C26 H26 119.60(18) . . ?
C25 C26 C21 120.8(3) . . ?
C38 C51 C52 118.8(2) . . ?
C56 C51 C52 118.8(2) . . ?
C56 C51 C38 121.7(2) . . ?
C22 C21 C5aa 121.4(2) . . ?
C26 C21 C5aa 119.8(2) . . ?
C26 C21 C22 118.2(2) . . ?
C26 C25 C24 120.4(3) . . ?
H25 C25 C24 119.78(17) . . ?
H25 C25 C26 119.78(18) . . ?
N6 C33 C1ba 123.5(2) . . ?
C34 C33 C1ba 124.8(3) . . ?
C34 C33 N6 110.9(2) . . ?
C62 C63 C58 121.2(3) . . ?
H63 C63 C58 119.38(19) . . ?
H63 C63 C62 119.4(2) . . ?
C50 C49 C48 120.3(3) . . ?
H49 C49 C48 119.83(17) . . ?
H49 C49 C50 119.83(17) . . ?
C54 C53 C52 120.5(3) . . ?
H53 C53 C52 121(2) . . ?
H53 C53 C54 118(2) . . ?
C4ba C5ba C6ba 119.6(4) . . ?
H5ba C5ba C6ba 138(2) . . ?
H5ba C5ba C4ba 102(2) . . ?
H60 C60 C59 120.2(2) . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.2(2) . . ?
C5ba C4ba C3ba 119.4(3) . . ?
H4ba C4ba C3ba 120.31(19) . . ?
H4ba C4ba C5ba 120.3(2) . . ?
C44 C43 C42 120.2(3) . . ?
H43 C43 C42 119.88(18) . . ?
H43 C43 C44 119.88(17) . . ?
C60 C61 C62 119.6(3) . . ?
H61 C61 C62 120.2(2) . . ?
H61 C61 C60 120.2(2) . . ?

_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 0.000 0.500 0.500 218.7 48.2 ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.791
_oxdiff_exptl_absorpt_empirical_full_min 0.661
