# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2327778'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Complex1            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         44 Ang**3
RESPONSE: False Alarm! No solvent void was found with unaccounted electron density.
;
# Added during the CSD deposition process: Tuesday 23 January 2024 09:26 PM
# end Validation Reply Form

_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
narottam7134@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        '[Zn(L*)2]'
_chemical_formula_moiety         'C52 H54 N6 O4 Zn'
_chemical_formula_sum            'C52 H54 N6 O4 Zn'
_chemical_formula_weight         892.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   26.7335(16)
_cell_length_b                   17.2618(16)
_cell_length_c                   23.2287(19)
_cell_angle_alpha                90
_cell_angle_beta                 120.956(4)
_cell_angle_gamma                90
_cell_volume                     9192.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.360
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1357 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9386.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3760
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6292
_reflns_number_total             8104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.069
_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)+(0.0269P)²+17.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          'ShelXL 2018/3'
_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.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C42(H42), C14(H14), C28(H28), C27(H27), C34(H34), C29(H29),
 C40(H40), C35(H35), C1(H1), C16(H16), C36(H36), C8(H8), C2(H2), C9(H9),
 C10(H10), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C47(H47A,H47B,
 H47C), C46(H46A,H46B,H46C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,
 H24B,H24C), C48(H48A,H48B,H48C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C),
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65503(2) 0.57620(2) 0.68956(2) 0.02146(9) Uani 1 1 d . . . . .
O3 O 0.83412(7) 0.65625(10) 0.90370(8) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.60325(8) 0.85355(10) 0.63195(9) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.67932(8) 0.54606(11) 0.52598(9) 0.0308(4) Uani 1 1 d . . . . .
O4 O 0.59476(7) 0.45058(10) 0.79528(9) 0.0278(4) Uani 1 1 d . . . . .
N5 N 0.65020(8) 0.53144(12) 0.76915(10) 0.0207(5) Uani 1 1 d . . . . .
N6 N 0.73833(8) 0.61341(12) 0.77785(10) 0.0201(4) Uani 1 1 d . . . . .
N4 N 0.56509(9) 0.53492(12) 0.64175(10) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.62704(8) 0.69626(12) 0.66887(10) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.65683(9) 0.59909(12) 0.60248(10) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.69440(9) 0.47172(12) 0.67635(10) 0.0240(5) Uani 1 1 d . . . . .
C13 C 0.61444(10) 0.74768(14) 0.70509(12) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.55379(10) 0.49620(14) 0.68406(12) 0.0215(5) Uani 1 1 d . . . . .
C38 C 0.74303(10) 0.58889(14) 0.83588(12) 0.0209(5) Uani 1 1 d . . . . .
C30 C 0.49922(11) 0.46577(15) 0.66352(13) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.492635 0.437718 0.694207 0.029 Uiso 1 1 calc R U . . .
C33 C 0.69734(10) 0.54195(14) 0.83342(12) 0.0205(5) Uani 1 1 d . . . . .
C12 C 0.62766(10) 0.72477(15) 0.61464(12) 0.0224(6) Uani 1 1 d . . . . .
C42 C 0.87635(11) 0.73758(14) 0.79062(13) 0.0240(6) Uani 1 1 d . . . . .
H42 H 0.907635 0.766160 0.792751 0.029 Uiso 1 1 calc R U . . .
C18 C 0.60353(11) 0.82659(15) 0.68797(13) 0.0237(6) Uani 1 1 d . . . . .
C43 C 0.87930(10) 0.71951(14) 0.85085(13) 0.0229(6) Uani 1 1 d . . . . .
C41 C 0.82990(10) 0.71606(14) 0.72697(13) 0.0222(6) Uani 1 1 d . . . . .
C32 C 0.60263(10) 0.48981(14) 0.75635(12) 0.0210(5) Uani 1 1 d . . . . .
C37 C 0.79134(11) 0.60783(15) 0.89924(13) 0.0239(6) Uani 1 1 d . . . . .
C44 C 0.83234(11) 0.67713(14) 0.84550(12) 0.0219(5) Uani 1 1 d . . . . .
C14 C 0.61245(11) 0.72092(15) 0.76074(13) 0.0238(6) Uani 1 1 d . . . . .
H14 H 0.619235 0.667609 0.772375 0.029 Uiso 1 1 calc R U . . .
C6 C 0.67674(10) 0.54435(15) 0.57756(13) 0.0246(6) Uani 1 1 d . . . . .
C7 C 0.64144(10) 0.67299(15) 0.57598(12) 0.0238(6) Uani 1 1 d . . . . .
C39 C 0.78432(10) 0.65569(14) 0.78304(12) 0.0205(5) Uani 1 1 d . . . . .
C28 C 0.46594(11) 0.51699(15) 0.55496(13) 0.0274(6) Uani 1 1 d . . . . .
H28 H 0.435944 0.525654 0.509733 0.033 Uiso 1 1 calc R U . . .
C27 C 0.52174(11) 0.54478(15) 0.57847(13) 0.0262(6) Uani 1 1 d . . . . .
H27 H 0.529486 0.571974 0.548328 0.031 Uiso 1 1 calc R U . . .
C34 C 0.70460(11) 0.51460(15) 0.89380(12) 0.0247(6) Uani 1 1 d . . . . .
H34 H 0.675215 0.483020 0.893171 0.030 Uiso 1 1 calc R U . . .
C49 C 0.82869(11) 0.73845(16) 0.66232(13) 0.0270(6) Uani 1 1 d . . . . .
C29 C 0.45448(11) 0.47649(15) 0.59817(13) 0.0264(6) Uani 1 1 d . . . . .
H29 H 0.416630 0.456469 0.583218 0.032 Uiso 1 1 calc R U . . .
C5 C 0.69978(10) 0.47355(15) 0.62199(13) 0.0246(6) Uani 1 1 d . . . . .
C11 C 0.61604(11) 0.80305(16) 0.59563(13) 0.0270(6) Uani 1 1 d . . . . .
C40 C 0.78406(11) 0.67618(14) 0.72458(13) 0.0229(6) Uani 1 1 d . . . . .
H40 H 0.751527 0.662300 0.682176 0.027 Uiso 1 1 calc R U . . .
C35 C 0.75410(11) 0.53285(15) 0.95479(13) 0.0272(6) Uani 1 1 d . . . . .
H35 H 0.758301 0.512581 0.995079 0.033 Uiso 1 1 calc R U . . .
C15 C 0.60075(11) 0.77072(15) 0.79928(13) 0.0253(6) Uani 1 1 d . . . . .
C19 C 0.60057(12) 0.74097(15) 0.86132(13) 0.0280(6) Uani 1 1 d . . . . .
C17 C 0.59332(11) 0.87942(15) 0.72613(14) 0.0274(6) Uani 1 1 d . . . . .
C1 C 0.71585(11) 0.41108(15) 0.71737(14) 0.0299(6) Uani 1 1 d . . . . .
H1 H 0.711662 0.409614 0.755567 0.036 Uiso 1 1 calc R U . . .
C16 C 0.59219(12) 0.84922(15) 0.78101(14) 0.0290(6) Uani 1 1 d . . . . .
H16 H 0.585171 0.883978 0.807797 0.035 Uiso 1 1 calc R U . . .
C45 C 0.93068(11) 0.74512(15) 0.91933(13) 0.0274(6) Uani 1 1 d . . . . .
C36 C 0.79757(11) 0.58006(16) 0.95815(13) 0.0283(6) Uani 1 1 d . . . . .
H36 H 0.830907 0.592943 1.000214 0.034 Uiso 1 1 calc R U . . .
C8 C 0.64051(11) 0.70324(17) 0.51948(13) 0.0292(6) Uani 1 1 d . . . . .
H8 H 0.648504 0.670397 0.492360 0.035 Uiso 1 1 calc R U . . .
C2 C 0.74391(12) 0.35015(16) 0.70716(15) 0.0327(7) Uani 1 1 d . . . . .
H2 H 0.759303 0.308192 0.737937 0.039 Uiso 1 1 calc R U . . .
C9 C 0.62791(12) 0.78137(17) 0.50281(14) 0.0330(7) Uani 1 1 d . . . . .
H9 H 0.627210 0.800463 0.464045 0.040 Uiso 1 1 calc R U . . .
C52 C 0.89009(12) 0.75779(18) 0.67576(14) 0.0357(7) Uani 1 1 d . . . . .
H52A H 0.905370 0.803207 0.705142 0.053 Uiso 1 1 calc R U . . .
H52B H 0.887880 0.768948 0.633141 0.053 Uiso 1 1 calc R U . . .
H52C H 0.916057 0.713528 0.697539 0.053 Uiso 1 1 calc R U . . .
C10 C 0.61640(11) 0.83194(17) 0.54074(14) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.608954 0.885212 0.529158 0.038 Uiso 1 1 calc R U . . .
C51 C 0.78941(13) 0.80941(17) 0.63194(14) 0.0361(7) Uani 1 1 d . . . . .
H51A H 0.750681 0.798083 0.624764 0.054 Uiso 1 1 calc R U . . .
H51B H 0.785917 0.822184 0.588911 0.054 Uiso 1 1 calc R U . . .
H51C H 0.806457 0.853437 0.662683 0.054 Uiso 1 1 calc R U . . .
C50 C 0.80403(12) 0.67133(17) 0.61144(14) 0.0337(7) Uani 1 1 d . . . . .
H50A H 0.828677 0.625407 0.630920 0.050 Uiso 1 1 calc R U . . .
H50B H 0.803484 0.686349 0.570428 0.050 Uiso 1 1 calc R U . . .
H50C H 0.764252 0.659517 0.600586 0.050 Uiso 1 1 calc R U . . .
C47 C 0.96049(11) 0.67451(16) 0.96505(14) 0.0327(7) Uani 1 1 d . . . . .
H47A H 0.932407 0.647359 0.973014 0.049 Uiso 1 1 calc R U . . .
H47B H 0.993570 0.692010 1.007972 0.049 Uiso 1 1 calc R U . . .
H47C H 0.974432 0.639294 0.943209 0.049 Uiso 1 1 calc R U . . .
C46 C 0.90839(12) 0.80117(16) 0.95260(13) 0.0317(6) Uani 1 1 d . . . . .
H46A H 0.891503 0.847049 0.924174 0.047 Uiso 1 1 calc R U . . .
H46B H 0.940921 0.816880 0.996615 0.047 Uiso 1 1 calc R U . . .
H46C H 0.878541 0.775318 0.958230 0.047 Uiso 1 1 calc R U . . .
C4 C 0.72647(11) 0.41422(16) 0.60762(15) 0.0322(7) Uani 1 1 d . . . . .
H4 H 0.729306 0.416233 0.568527 0.039 Uiso 1 1 calc R U . . .
C20 C 0.56570(13) 0.79455(18) 0.88038(15) 0.0382(7) Uani 1 1 d . . . . .
H20A H 0.584188 0.845712 0.892368 0.057 Uiso 1 1 calc R U . . .
H20B H 0.564830 0.772660 0.918783 0.057 Uiso 1 1 calc R U . . .
H20C H 0.525751 0.799551 0.842174 0.057 Uiso 1 1 calc R U . . .
C23 C 0.58388(13) 0.96645(16) 0.70886(15) 0.0345(7) Uani 1 1 d . . . . .
C21 C 0.66386(13) 0.73649(19) 0.92002(15) 0.0435(8) Uani 1 1 d . . . . .
H21A H 0.685920 0.700697 0.908619 0.065 Uiso 1 1 calc R U . . .
H21B H 0.664456 0.717836 0.960220 0.065 Uiso 1 1 calc R U . . .
H21C H 0.681627 0.788067 0.928727 0.065 Uiso 1 1 calc R U . . .
C24 C 0.63496(13) 1.00060(17) 0.70498(17) 0.0433(8) Uani 1 1 d . . . . .
H24A H 0.671162 0.993832 0.748275 0.065 Uiso 1 1 calc R U . . .
H24B H 0.628102 1.055924 0.694301 0.065 Uiso 1 1 calc R U . . .
H24C H 0.638301 0.973881 0.669874 0.065 Uiso 1 1 calc R U . . .
C48 C 0.97697(12) 0.78894(18) 0.91186(14) 0.0382(7) Uani 1 1 d . . . . .
H48A H 0.991713 0.755452 0.889787 0.057 Uiso 1 1 calc R U . . .
H48B H 1.009225 0.803796 0.956342 0.057 Uiso 1 1 calc R U . . .
H48C H 0.959524 0.835545 0.884686 0.057 Uiso 1 1 calc R U . . .
C3 C 0.74892(12) 0.35200(17) 0.65105(15) 0.0363(7) Uani 1 1 d . . . . .
H3 H 0.767662 0.310829 0.642286 0.044 Uiso 1 1 calc R U . . .
C25 C 0.52706(13) 0.97808(17) 0.64210(17) 0.0448(8) Uani 1 1 d . . . . .
H25A H 0.529791 0.952238 0.606250 0.067 Uiso 1 1 calc R U . . .
H25B H 0.520265 1.033584 0.632296 0.067 Uiso 1 1 calc R U . . .
H25C H 0.494634 0.955871 0.644896 0.067 Uiso 1 1 calc R U . . .
C22 C 0.57316(16) 0.66020(18) 0.84922(17) 0.0479(9) Uani 1 1 d . . . . .
H22A H 0.532801 0.662286 0.811517 0.072 Uiso 1 1 calc R U . . .
H22B H 0.573642 0.642832 0.889664 0.072 Uiso 1 1 calc R U . . .
H22C H 0.595520 0.623833 0.838734 0.072 Uiso 1 1 calc R U . . .
C26 C 0.58068(16) 1.01262(17) 0.76346(18) 0.0525(9) Uani 1 1 d . . . . .
H26A H 0.546623 0.995760 0.765499 0.079 Uiso 1 1 calc R U . . .
H26B H 0.577200 1.067981 0.752692 0.079 Uiso 1 1 calc R U . . .
H26C H 0.616180 1.003563 0.806989 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.068(2) . ?
Zn1 N6 2.209(2) . ?
Zn1 N4 2.185(2) . ?
Zn1 N3 2.172(2) . ?
Zn1 N2 2.086(2) . ?
Zn1 N1 2.188(2) . ?
O3 C37 1.377(3) . ?
O3 C44 1.376(3) . ?
O1 C18 1.378(3) . ?
O1 C11 1.373(3) . ?
O2 C6 1.235(3) . ?
O4 C32 1.231(3) . ?
N5 C33 1.384(3) . ?
N5 C32 1.354(3) . ?
N6 C38 1.356(3) . ?
N6 C39 1.381(3) . ?
N4 C31 1.345(3) . ?
N4 C27 1.334(3) . ?
N3 C13 1.379(3) . ?
N3 C12 1.360(3) . ?
N2 C6 1.352(3) . ?
N2 C7 1.384(3) . ?
N1 C5 1.343(3) . ?
N1 C1 1.331(3) . ?
C13 C18 1.407(3) . ?
C13 C14 1.399(3) . ?
C31 C30 1.384(3) . ?
C31 C32 1.510(3) . ?
C38 C33 1.442(3) . ?
C38 C37 1.409(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(4) . ?
C33 C34 1.396(3) . ?
C12 C7 1.443(3) . ?
C12 C11 1.406(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(4) . ?
C42 C41 1.406(3) . ?
C18 C17 1.393(4) . ?
C43 C44 1.402(3) . ?
C43 C45 1.538(3) . ?
C41 C49 1.535(3) . ?
C41 C40 1.382(3) . ?
C37 C36 1.377(4) . ?
C44 C39 1.405(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C6 C5 1.511(4) . ?
C7 C8 1.401(4) . ?
C39 C40 1.400(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(4) . ?
C28 C29 1.381(4) . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.389(4) . ?
C49 C52 1.541(3) . ?
C49 C51 1.529(4) . ?
C49 C50 1.540(4) . ?
C29 H29 0.9500 . ?
C5 C4 1.383(4) . ?
C11 C10 1.374(4) . ?
C40 H40 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C15 C19 1.532(4) . ?
C15 C16 1.403(4) . ?
C19 C20 1.531(4) . ?
C19 C21 1.535(4) . ?
C19 C22 1.532(4) . ?
C17 C16 1.392(4) . ?
C17 C23 1.542(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(4) . ?
C16 H16 0.9500 . ?
C45 C47 1.542(4) . ?
C45 C46 1.537(4) . ?
C45 C48 1.534(4) . ?
C36 H36 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C10 H10 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.381(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C24 1.532(4) . ?
C23 C25 1.526(4) . ?
C23 C26 1.537(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C3 H3 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N6 77.02(8) . . ?
N5 Zn1 N4 76.95(8) . . ?
N5 Zn1 N3 112.43(8) . . ?
N5 Zn1 N2 168.79(8) . . ?
N5 Zn1 N1 94.19(8) . . ?
N4 Zn1 N6 152.48(7) . . ?
N4 Zn1 N1 98.21(7) . . ?
N3 Zn1 N6 89.77(7) . . ?
N3 Zn1 N4 92.00(7) . . ?
N3 Zn1 N1 153.07(8) . . ?
N2 Zn1 N6 109.28(8) . . ?
N2 Zn1 N4 97.88(8) . . ?
N2 Zn1 N3 77.40(8) . . ?
N2 Zn1 N1 76.55(8) . . ?
N1 Zn1 N6 92.40(7) . . ?
C44 O3 C37 118.52(19) . . ?
C11 O1 C18 118.9(2) . . ?
C33 N5 Zn1 118.33(15) . . ?
C32 N5 Zn1 119.05(16) . . ?
C32 N5 C33 122.5(2) . . ?
C38 N6 Zn1 111.47(15) . . ?
C38 N6 C39 117.1(2) . . ?
C39 N6 Zn1 131.45(16) . . ?
C31 N4 Zn1 113.11(16) . . ?
C27 N4 Zn1 128.56(17) . . ?
C27 N4 C31 118.3(2) . . ?
C13 N3 Zn1 130.09(16) . . ?
C12 N3 Zn1 112.52(16) . . ?
C12 N3 C13 117.1(2) . . ?
C6 N2 Zn1 119.56(17) . . ?
C6 N2 C7 123.1(2) . . ?
C7 N2 Zn1 117.14(16) . . ?
C5 N1 Zn1 113.86(17) . . ?
C1 N1 Zn1 127.54(18) . . ?
C1 N1 C5 118.5(2) . . ?
N3 C13 C18 122.1(2) . . ?
N3 C13 C14 119.3(2) . . ?
C14 C13 C18 118.7(2) . . ?
N4 C31 C30 122.0(2) . . ?
N4 C31 C32 117.3(2) . . ?
C30 C31 C32 120.7(2) . . ?
N6 C38 C33 119.5(2) . . ?
N6 C38 C37 122.2(2) . . ?
C37 C38 C33 118.3(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
N5 C33 C38 113.5(2) . . ?
N5 C33 C34 128.2(2) . . ?
C34 C33 C38 118.2(2) . . ?
N3 C12 C7 118.8(2) . . ?
N3 C12 C11 122.2(2) . . ?
C11 C12 C7 119.1(2) . . ?
C43 C42 H42 118.0 . . ?
C43 C42 C41 124.0(2) . . ?
C41 C42 H42 118.0 . . ?
O1 C18 C13 119.6(2) . . ?
O1 C18 C17 118.2(2) . . ?
C17 C18 C13 122.3(2) . . ?
C42 C43 C44 116.2(2) . . ?
C42 C43 C45 122.2(2) . . ?
C44 C43 C45 121.6(2) . . ?
C42 C41 C49 121.7(2) . . ?
C40 C41 C42 117.3(2) . . ?
C40 C41 C49 121.0(2) . . ?
O4 C32 N5 128.8(2) . . ?
O4 C32 C31 118.7(2) . . ?
N5 C32 C31 112.5(2) . . ?
O3 C37 C38 119.9(2) . . ?
O3 C37 C36 117.7(2) . . ?
C36 C37 C38 122.3(2) . . ?
O3 C44 C43 118.2(2) . . ?
O3 C44 C39 119.8(2) . . ?
C43 C44 C39 122.0(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(2) . . ?
C15 C14 H14 119.3 . . ?
O2 C6 N2 129.0(3) . . ?
O2 C6 C5 118.4(2) . . ?
N2 C6 C5 112.6(2) . . ?
N2 C7 C12 114.0(2) . . ?
N2 C7 C8 128.2(2) . . ?
C8 C7 C12 117.7(2) . . ?
N6 C39 C44 121.9(2) . . ?
N6 C39 C40 119.3(2) . . ?
C40 C39 C44 118.8(2) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.1(2) . . ?
N4 C27 C28 122.6(2) . . ?
N4 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C41 C49 C52 111.8(2) . . ?
C41 C49 C50 110.3(2) . . ?
C51 C49 C41 108.5(2) . . ?
C51 C49 C52 109.1(2) . . ?
C51 C49 C50 109.1(2) . . ?
C50 C49 C52 108.0(2) . . ?
C30 C29 C28 118.5(2) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
N1 C5 C6 117.3(2) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 120.9(2) . . ?
O1 C11 C12 120.1(2) . . ?
O1 C11 C10 117.6(2) . . ?
C10 C11 C12 122.3(3) . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(2) . . ?
C36 C35 H35 119.3 . . ?
C14 C15 C19 120.7(2) . . ?
C14 C15 C16 117.3(2) . . ?
C16 C15 C19 122.0(2) . . ?
C15 C19 C21 108.5(2) . . ?
C20 C19 C15 111.5(2) . . ?
C20 C19 C21 109.3(2) . . ?
C20 C19 C22 107.3(2) . . ?
C22 C19 C15 111.4(2) . . ?
C22 C19 C21 108.8(3) . . ?
C18 C17 C23 122.1(2) . . ?
C16 C17 C18 116.2(2) . . ?
C16 C17 C23 121.7(2) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(3) . . ?
C2 C1 H1 118.4 . . ?
C15 C16 H16 117.9 . . ?
C17 C16 C15 124.2(2) . . ?
C17 C16 H16 117.9 . . ?
C43 C45 C47 110.8(2) . . ?
C46 C45 C43 109.3(2) . . ?
C46 C45 C47 110.4(2) . . ?
C48 C45 C43 111.6(2) . . ?
C48 C45 C47 107.8(2) . . ?
C48 C45 C46 106.9(2) . . ?
C37 C36 C35 118.6(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 H2 121.0 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 C17 111.0(2) . . ?
C24 C23 C26 106.2(3) . . ?
C25 C23 C17 109.7(2) . . ?
C25 C23 C24 109.9(2) . . ?
C25 C23 C26 108.8(3) . . ?
C26 C23 C17 111.2(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 C33 C38 4.1(3) . . . . ?
Zn1 N5 C33 C34 -177.4(2) . . . . ?
Zn1 N5 C32 O4 169.8(2) . . . . ?
Zn1 N5 C32 C31 -11.6(3) . . . . ?
Zn1 N6 C38 C33 2.3(3) . . . . ?
Zn1 N6 C38 C37 -177.59(19) . . . . ?
Zn1 N6 C39 C44 175.96(17) . . . . ?
Zn1 N6 C39 C40 -5.8(3) . . . . ?
Zn1 N4 C31 C30 179.64(18) . . . . ?
Zn1 N4 C31 C32 2.1(3) . . . . ?
Zn1 N4 C27 C28 -178.30(18) . . . . ?
Zn1 N3 C13 C18 172.21(17) . . . . ?
Zn1 N3 C13 C14 -7.7(3) . . . . ?
Zn1 N3 C12 C7 4.8(3) . . . . ?
Zn1 N3 C12 C11 -174.41(19) . . . . ?
Zn1 N2 C6 O2 177.3(2) . . . . ?
Zn1 N2 C6 C5 -4.3(3) . . . . ?
Zn1 N2 C7 C12 1.6(3) . . . . ?
Zn1 N2 C7 C8 178.3(2) . . . . ?
Zn1 N1 C5 C6 -1.9(3) . . . . ?
Zn1 N1 C5 C4 176.60(19) . . . . ?
Zn1 N1 C1 C2 -174.94(19) . . . . ?
O3 C37 C36 C35 178.3(2) . . . . ?
O3 C44 C39 N6 -0.4(4) . . . . ?
O3 C44 C39 C40 -178.7(2) . . . . ?
O1 C18 C17 C16 178.1(2) . . . . ?
O1 C18 C17 C23 -2.0(4) . . . . ?
O1 C11 C10 C9 -178.6(2) . . . . ?
O2 C6 C5 N1 -177.4(2) . . . . ?
O2 C6 C5 C4 4.0(4) . . . . ?
N5 C33 C34 C35 -177.6(2) . . . . ?
N6 C38 C33 N5 -4.2(3) . . . . ?
N6 C38 C33 C34 177.1(2) . . . . ?
N6 C38 C37 O3 3.7(4) . . . . ?
N6 C38 C37 C36 -176.9(2) . . . . ?
N6 C39 C40 C41 -177.7(2) . . . . ?
N4 C31 C30 C29 -1.3(4) . . . . ?
N4 C31 C32 O4 -175.5(2) . . . . ?
N4 C31 C32 N5 5.8(3) . . . . ?
N3 C13 C18 O1 2.4(4) . . . . ?
N3 C13 C18 C17 -177.1(2) . . . . ?
N3 C13 C14 C15 179.1(2) . . . . ?
N3 C12 C7 N2 -4.4(3) . . . . ?
N3 C12 C7 C8 178.6(2) . . . . ?
N3 C12 C11 O1 -0.3(4) . . . . ?
N3 C12 C11 C10 -179.7(2) . . . . ?
N2 C6 C5 N1 4.0(3) . . . . ?
N2 C6 C5 C4 -174.5(2) . . . . ?
N2 C7 C8 C9 -175.2(2) . . . . ?
N1 C5 C4 C3 -1.0(4) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C13 N3 C12 C7 179.2(2) . . . . ?
C13 N3 C12 C11 0.0(3) . . . . ?
C13 C18 C17 C16 -2.5(4) . . . . ?
C13 C18 C17 C23 177.4(2) . . . . ?
C13 C14 C15 C19 -178.1(2) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C31 N4 C27 C28 0.2(4) . . . . ?
C31 C30 C29 C28 0.6(4) . . . . ?
C38 N6 C39 C44 -4.1(3) . . . . ?
C38 N6 C39 C40 174.1(2) . . . . ?
C38 C33 C34 C35 0.8(4) . . . . ?
C38 C37 C36 C35 -1.1(4) . . . . ?
C30 C31 C32 O4 7.0(4) . . . . ?
C30 C31 C32 N5 -171.8(2) . . . . ?
C33 N5 C32 O4 -6.8(4) . . . . ?
C33 N5 C32 C31 171.8(2) . . . . ?
C33 C38 C37 O3 -176.2(2) . . . . ?
C33 C38 C37 C36 3.2(4) . . . . ?
C33 C34 C35 C36 1.3(4) . . . . ?
C12 N3 C13 C18 -1.0(3) . . . . ?
C12 N3 C13 C14 179.1(2) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
C42 C43 C44 O3 178.3(2) . . . . ?
C42 C43 C44 C39 -1.6(4) . . . . ?
C42 C43 C45 C47 -122.1(3) . . . . ?
C42 C43 C45 C46 116.1(3) . . . . ?
C42 C43 C45 C48 -1.9(4) . . . . ?
C42 C41 C49 C52 20.9(3) . . . . ?
C42 C41 C49 C51 -99.5(3) . . . . ?
C42 C41 C49 C50 141.1(2) . . . . ?
C42 C41 C40 C39 -1.9(4) . . . . ?
C18 O1 C11 C12 1.6(3) . . . . ?
C18 O1 C11 C10 -178.9(2) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C18 C17 C16 C15 0.2(4) . . . . ?
C18 C17 C23 C24 -55.4(4) . . . . ?
C18 C17 C23 C25 66.3(3) . . . . ?
C18 C17 C23 C26 -173.4(3) . . . . ?
C43 C42 C41 C49 179.2(2) . . . . ?
C43 C42 C41 C40 1.5(4) . . . . ?
C43 C44 C39 N6 179.5(2) . . . . ?
C43 C44 C39 C40 1.2(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C41 C42 C43 C45 -179.3(2) . . . . ?
C32 N5 C33 C38 -179.3(2) . . . . ?
C32 N5 C33 C34 -0.8(4) . . . . ?
C32 C31 C30 C29 176.1(2) . . . . ?
C37 O3 C44 C43 -173.3(2) . . . . ?
C37 O3 C44 C39 6.6(3) . . . . ?
C37 C38 C33 N5 175.7(2) . . . . ?
C37 C38 C33 C34 -3.0(3) . . . . ?
C44 O3 C37 C38 -8.2(3) . . . . ?
C44 O3 C37 C36 172.4(2) . . . . ?
C44 C43 C45 C47 58.5(3) . . . . ?
C44 C43 C45 C46 -63.3(3) . . . . ?
C44 C43 C45 C48 178.7(2) . . . . ?
C44 C39 C40 C41 0.6(4) . . . . ?
C14 C13 C18 O1 -177.7(2) . . . . ?
C14 C13 C18 C17 2.8(4) . . . . ?
C14 C15 C19 C20 -158.8(2) . . . . ?
C14 C15 C19 C21 80.8(3) . . . . ?
C14 C15 C19 C22 -38.9(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C6 N2 C7 C12 -173.3(2) . . . . ?
C6 N2 C7 C8 3.4(4) . . . . ?
C6 C5 C4 C3 177.5(2) . . . . ?
C7 N2 C6 O2 -7.9(4) . . . . ?
C7 N2 C6 C5 170.5(2) . . . . ?
C7 C12 C11 O1 -179.5(2) . . . . ?
C7 C12 C11 C10 1.1(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C39 N6 C38 C33 -177.6(2) . . . . ?
C39 N6 C38 C37 2.5(3) . . . . ?
C27 N4 C31 C30 1.0(4) . . . . ?
C27 N4 C31 C32 -176.6(2) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C34 C35 C36 C37 -1.2(4) . . . . ?
C49 C41 C40 C39 -179.6(2) . . . . ?
C29 C28 C27 N4 -0.9(4) . . . . ?
C5 N1 C1 C2 0.6(4) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C11 O1 C18 C13 -2.6(3) . . . . ?
C11 O1 C18 C17 176.9(2) . . . . ?
C11 C12 C7 N2 174.9(2) . . . . ?
C11 C12 C7 C8 -2.2(3) . . . . ?
C40 C41 C49 C52 -161.5(2) . . . . ?
C40 C41 C49 C51 78.2(3) . . . . ?
C40 C41 C49 C50 -41.3(3) . . . . ?
C19 C15 C16 C17 178.4(2) . . . . ?
C1 N1 C5 C6 -178.1(2) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C16 C15 C19 C20 24.5(4) . . . . ?
C16 C15 C19 C21 -95.9(3) . . . . ?
C16 C15 C19 C22 144.3(3) . . . . ?
C16 C17 C23 C24 124.5(3) . . . . ?
C16 C17 C23 C25 -113.8(3) . . . . ?
C16 C17 C23 C26 6.5(4) . . . . ?
C45 C43 C44 O3 -2.3(4) . . . . ?
C45 C43 C44 C39 177.9(2) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C23 C17 C16 C15 -179.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'with oil'
_olex2_submission_original_sample_id 'Complex 1'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 2327781'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_Complex2            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        120 Ang**3
RESPONSE: False Alarm! No solvent void was found with unaccounted electron density.
;
# Added during the CSD deposition process: Tuesday 23 January 2024 09:57 PM
# end Validation Reply Form

_audit_creation_date             2024-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
narottam7134@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        '[Ni(L*)2]'
_chemical_formula_moiety         'C52 H54 N6 Ni O4'
_chemical_formula_sum            'C52 H54 N6 Ni O4'
_chemical_formula_weight         885.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

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

_cell_length_a                   26.392(3)
_cell_length_b                   17.272(3)
_cell_length_c                   23.289(3)
_cell_angle_alpha                90
_cell_angle_beta                 120.049(7)
_cell_angle_gamma                90
_cell_volume                     9189(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.327
_cell_measurement_theta_min      2.566
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_preparation       'Layering of n-Hexane in DCM'
_exptl_crystal_recrystallization_method 'Layering of n-Hexane in DCM'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7230
_reflns_number_total             9399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+12.8573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0980
_refine_special_details          'SHELXL 2018/3'
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C27(H27), C4(H4), C8(H8), C16(H16), C40(H40), C14(H14), C1(H1),
 C3(H3), C35(H35), C9(H9), C34(H34), C28(H28), C36(H36), C42(H42), C10(H10),
 C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C46(H46A,
 H46B,H46C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C50(H50A,H50B,H50C),
 C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34583(2) 0.58082(2) 0.31003(2) 0.01771(8) Uani 1 1 d . . . . .
O1 O 0.16773(6) 0.65845(9) 0.10236(7) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.39762(7) 0.85517(8) 0.36480(8) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.32135(7) 0.54686(9) 0.47147(7) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.40813(7) 0.45198(9) 0.20922(8) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.26423(7) 0.61626(10) 0.22683(8) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.34305(7) 0.60219(10) 0.39441(8) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.43323(8) 0.54001(10) 0.35932(9) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.35311(7) 0.53801(10) 0.23333(8) 0.0191(4) Uani 1 1 d . . . . .
N6 N 0.37337(7) 0.69767(10) 0.32805(8) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.30830(7) 0.47718(10) 0.32071(9) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.21766(9) 0.65821(12) 0.22210(10) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.16951(9) 0.67958(12) 0.16082(10) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.25956(9) 0.59258(12) 0.16828(10) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.30572(9) 0.54683(12) 0.16998(10) 0.0189(4) Uani 1 1 d . . . . .
C38 C 0.37328(9) 0.72654(12) 0.38276(10) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.17079(9) 0.71856(12) 0.27821(10) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.32374(9) 0.54659(13) 0.41957(10) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.21112(9) 0.61103(12) 0.10612(11) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.40007(9) 0.49389(12) 0.24704(10) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.44731(9) 0.50101(12) 0.31868(11) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.12206(9) 0.72136(12) 0.15559(11) 0.0210(5) Uani 1 1 d . . . . .
C37 C 0.38522(9) 0.80470(13) 0.40153(11) 0.0230(5) Uani 1 1 d . . . . .
C39 C 0.38610(9) 0.74923(12) 0.29175(10) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.53157(10) 0.52295(13) 0.44731(11) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.559715 0.531700 0.491388 0.030 Uiso 1 1 calc R U . . .
C27 C 0.28745(10) 0.41713(13) 0.27877(11) 0.0251(5) Uani 1 1 d . . . . .
H27 H 0.292763 0.416691 0.242195 0.030 Uiso 1 1 calc R U . . .
C33 C 0.35926(9) 0.67553(13) 0.42160(10) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.17184(10) 0.74111(13) 0.34272(11) 0.0245(5) Uani 1 1 d . . . . .
C4 C 0.50273(9) 0.47095(12) 0.34072(11) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.510949 0.443627 0.311936 0.028 Uiso 1 1 calc R U . . .
C8 C 0.29916(10) 0.51949(12) 0.11002(11) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.328385 0.489086 0.110341 0.028 Uiso 1 1 calc R U . . .
C16 C 0.12439(9) 0.73946(12) 0.21544(11) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.093321 0.767014 0.213556 0.027 Uiso 1 1 calc R U . . .
C44 C 0.39657(9) 0.82835(12) 0.30842(11) 0.0214(5) Uani 1 1 d . . . . .
C40 C 0.38805(9) 0.72307(12) 0.23579(10) 0.0206(5) Uani 1 1 d . . . . .
H40 H 0.381438 0.670963 0.224341 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21716(9) 0.67861(12) 0.28022(10) 0.0198(4) Uani 1 1 d . . . . .
H14 H 0.248821 0.664918 0.321144 0.024 Uiso 1 1 calc R U . . .
C1 C 0.47518(9) 0.55060(12) 0.42222(11) 0.0231(5) Uani 1 1 d . . . . .
H1 H 0.466110 0.577738 0.450396 0.028 Uiso 1 1 calc R U . . .
C31 C 0.30131(9) 0.47683(13) 0.37432(11) 0.0213(5) Uani 1 1 d . . . . .
C41 C 0.39955(9) 0.77295(12) 0.19741(11) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.54559(10) 0.48215(13) 0.40608(11) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.583137 0.462627 0.422019 0.029 Uiso 1 1 calc R U . . .
C23 C 0.07065(10) 0.74614(13) 0.08818(11) 0.0249(5) Uani 1 1 d . . . . .
C35 C 0.37345(10) 0.78286(14) 0.49492(11) 0.0283(5) Uani 1 1 d . . . . .
H35 H 0.374249 0.801442 0.532843 0.034 Uiso 1 1 calc R U . . .
C20 C 0.11019(10) 0.76091(15) 0.33019(12) 0.0314(6) Uani 1 1 d . . . . .
H20A H 0.095292 0.805078 0.301421 0.047 Uiso 1 1 calc R U . . .
H20B H 0.112230 0.772470 0.371615 0.047 Uiso 1 1 calc R U . . .
H20C H 0.084643 0.717524 0.309719 0.047 Uiso 1 1 calc R U . . .
C45 C 0.40005(11) 0.74358(13) 0.13541(11) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.24969(10) 0.53721(13) 0.05030(11) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.245978 0.517671 0.011161 0.031 Uiso 1 1 calc R U . . .
C34 C 0.36063(10) 0.70501(14) 0.47835(11) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.352983 0.672606 0.505003 0.031 Uiso 1 1 calc R U . . .
C43 C 0.40613(9) 0.88165(12) 0.26977(11) 0.0242(5) Uani 1 1 d . . . . .
C28 C 0.25849(10) 0.35605(13) 0.28751(12) 0.0280(5) Uani 1 1 d . . . . .
H28 H 0.243951 0.315733 0.256957 0.034 Uiso 1 1 calc R U . . .
C36 C 0.38507(10) 0.83361(14) 0.45674(11) 0.0272(5) Uani 1 1 d . . . . .
H36 H 0.392558 0.885679 0.468031 0.033 Uiso 1 1 calc R U . . .
C42 C 0.40760(10) 0.85155(13) 0.21505(11) 0.0255(5) Uani 1 1 d . . . . .
H42 H 0.414312 0.885621 0.188658 0.031 Uiso 1 1 calc R U . . .
C10 C 0.20524(10) 0.58370(13) 0.04743(11) 0.0260(5) Uani 1 1 d . . . . .
H10 H 0.172471 0.595949 0.006950 0.031 Uiso 1 1 calc R U . . .
C21 C 0.19635(10) 0.67455(14) 0.39327(11) 0.0306(5) Uani 1 1 d . . . . .
H21A H 0.171650 0.629899 0.375298 0.046 Uiso 1 1 calc R U . . .
H21B H 0.197514 0.690109 0.433489 0.046 Uiso 1 1 calc R U . . .
H21C H 0.235192 0.662066 0.402597 0.046 Uiso 1 1 calc R U . . .
C24 C 0.04085(10) 0.67499(14) 0.04411(12) 0.0310(5) Uani 1 1 d . . . . .
H24A H 0.008927 0.691653 0.002206 0.046 Uiso 1 1 calc R U . . .
H24B H 0.026291 0.641749 0.065644 0.046 Uiso 1 1 calc R U . . .
H24C H 0.068756 0.647218 0.037020 0.046 Uiso 1 1 calc R U . . .
C49 C 0.41482(10) 0.96858(13) 0.28698(13) 0.0293(5) Uani 1 1 d . . . . .
C25 C 0.09258(10) 0.80124(13) 0.05364(11) 0.0301(5) Uani 1 1 d . . . . .
H25A H 0.122162 0.775812 0.048041 0.045 Uiso 1 1 calc R U . . .
H25B H 0.108778 0.846834 0.080250 0.045 Uiso 1 1 calc R U . . .
H25C H 0.060508 0.815565 0.011009 0.045 Uiso 1 1 calc R U . . .
C22 C 0.21122(11) 0.81231(14) 0.37203(12) 0.0333(6) Uani 1 1 d . . . . .
H22A H 0.249636 0.800767 0.379487 0.050 Uiso 1 1 calc R U . . .
H22B H 0.213708 0.825891 0.413338 0.050 Uiso 1 1 calc R U . . .
H22C H 0.194981 0.854867 0.341621 0.050 Uiso 1 1 calc R U . . .
C48 C 0.43340(11) 0.79847(14) 0.11429(12) 0.0338(6) Uani 1 1 d . . . . .
H48A H 0.412903 0.846875 0.100140 0.051 Uiso 1 1 calc R U . . .
H48B H 0.436190 0.775717 0.078364 0.051 Uiso 1 1 calc R U . . .
H48C H 0.472004 0.807215 0.151139 0.051 Uiso 1 1 calc R U . . .
C29 C 0.25133(10) 0.35557(13) 0.34265(12) 0.0300(5) Uani 1 1 d . . . . .
H29 H 0.232089 0.314800 0.349742 0.036 Uiso 1 1 calc R U . . .
C30 C 0.27331(10) 0.41682(13) 0.38695(12) 0.0270(5) Uani 1 1 d . . . . .
H30 H 0.269361 0.417682 0.424449 0.032 Uiso 1 1 calc R U . . .
C51 C 0.36355(11) 1.00133(14) 0.29263(14) 0.0376(6) Uani 1 1 d . . . . .
H51A H 0.327807 0.994152 0.251333 0.056 Uiso 1 1 calc R U . . .
H51B H 0.369721 1.055575 0.302786 0.056 Uiso 1 1 calc R U . . .
H51C H 0.360988 0.974798 0.327308 0.056 Uiso 1 1 calc R U . . .
C46 C 0.33660(11) 0.73656(16) 0.07887(12) 0.0394(6) Uani 1 1 d . . . . .
H46A H 0.316038 0.700419 0.091147 0.059 Uiso 1 1 calc R U . . .
H46B H 0.336062 0.718603 0.039554 0.059 Uiso 1 1 calc R U . . .
H46C H 0.317931 0.786269 0.070453 0.059 Uiso 1 1 calc R U . . .
C52 C 0.47253(11) 0.98104(14) 0.35212(13) 0.0365(6) Uani 1 1 d . . . . .
H52A H 0.470871 0.954874 0.387504 0.055 Uiso 1 1 calc R U . . .
H52B H 0.478499 1.035417 0.361716 0.055 Uiso 1 1 calc R U . . .
H52C H 0.504345 0.960627 0.347893 0.055 Uiso 1 1 calc R U . . .
C26 C 0.02374(11) 0.78971(16) 0.09604(13) 0.0378(6) Uani 1 1 d . . . . .
H26A H -0.008144 0.803285 0.053054 0.057 Uiso 1 1 calc R U . . .
H26B H 0.040438 0.835908 0.121546 0.057 Uiso 1 1 calc R U . . .
H26C H 0.009613 0.757167 0.118429 0.057 Uiso 1 1 calc R U . . .
C50 C 0.41711(13) 1.01539(14) 0.23210(14) 0.0416(7) Uani 1 1 d . . . . .
H50A H 0.450128 0.998947 0.228434 0.062 Uiso 1 1 calc R U . . .
H50B H 0.420866 1.069471 0.242999 0.062 Uiso 1 1 calc R U . . .
H50C H 0.381781 1.006951 0.190632 0.062 Uiso 1 1 calc R U . . .
C47 C 0.42992(14) 0.66418(15) 0.14846(14) 0.0430(7) Uani 1 1 d . . . . .
H47A H 0.469109 0.667940 0.185321 0.064 Uiso 1 1 calc R U . . .
H47B H 0.431061 0.647711 0.109757 0.064 Uiso 1 1 calc R U . . .
H47C H 0.408282 0.627224 0.158483 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.1421(17) . ?
Ni1 N5 2.0366(18) . ?
Ni1 N1 2.1173(18) . ?
Ni1 N2 2.0294(17) . ?
Ni1 N6 2.1148(18) . ?
Ni1 N4 2.1200(18) . ?
O1 C18 1.387(2) . ?
O1 C11 1.374(3) . ?
O3 C37 1.371(3) . ?
O3 C44 1.379(3) . ?
O4 C32 1.242(3) . ?
O2 C6 1.238(2) . ?
N3 C13 1.383(3) . ?
N3 C12 1.369(3) . ?
N5 C32 1.350(3) . ?
N5 C33 1.385(3) . ?
N1 C5 1.356(3) . ?
N1 C1 1.334(3) . ?
N2 C7 1.384(3) . ?
N2 C6 1.350(3) . ?
N6 C38 1.369(3) . ?
N6 C39 1.380(3) . ?
N4 C27 1.340(3) . ?
N4 C31 1.350(3) . ?
C13 C18 1.404(3) . ?
C13 C14 1.405(3) . ?
C18 C17 1.397(3) . ?
C12 C7 1.436(3) . ?
C12 C11 1.406(3) . ?
C7 C8 1.400(3) . ?
C38 C37 1.405(3) . ?
C38 C33 1.437(3) . ?
C15 C19 1.539(3) . ?
C15 C16 1.405(3) . ?
C15 C14 1.385(3) . ?
C32 C31 1.513(3) . ?
C11 C10 1.380(3) . ?
C6 C5 1.507(3) . ?
C5 C4 1.386(3) . ?
C17 C16 1.400(3) . ?
C17 C23 1.535(3) . ?
C37 C36 1.381(3) . ?
C39 C44 1.410(3) . ?
C39 C40 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(3) . ?
C2 C3 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(3) . ?
C33 C34 1.400(3) . ?
C19 C20 1.541(3) . ?
C19 C21 1.537(3) . ?
C19 C22 1.532(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C16 H16 0.9300 . ?
C44 C43 1.396(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(3) . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
C31 C30 1.387(3) . ?
C41 C45 1.537(3) . ?
C41 C42 1.403(3) . ?
C3 H3 0.9300 . ?
C23 C24 1.541(3) . ?
C23 C25 1.534(3) . ?
C23 C26 1.536(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.393(3) . ?
C35 C36 1.388(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C45 C48 1.533(3) . ?
C45 C46 1.531(3) . ?
C45 C47 1.534(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C34 H34 0.9300 . ?
C43 C42 1.394(3) . ?
C43 C49 1.541(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(3) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C49 C51 1.532(3) . ?
C49 C52 1.534(3) . ?
C49 C50 1.539(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 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 Ni1 N3 108.38(7) . . ?
N5 Ni1 N1 95.34(7) . . ?
N5 Ni1 N6 79.08(7) . . ?
N5 Ni1 N4 78.18(7) . . ?
N1 Ni1 N3 156.12(7) . . ?
N1 Ni1 N4 95.82(7) . . ?
N2 Ni1 N3 78.65(7) . . ?
N2 Ni1 N5 168.64(7) . . ?
N2 Ni1 N1 78.36(7) . . ?
N2 Ni1 N6 110.35(7) . . ?
N2 Ni1 N4 92.94(7) . . ?
N6 Ni1 N3 89.82(7) . . ?
N6 Ni1 N1 92.14(7) . . ?
N6 Ni1 N4 156.48(7) . . ?
N4 Ni1 N3 91.73(7) . . ?
C11 O1 C18 118.46(16) . . ?
C37 O3 C44 118.88(17) . . ?
C13 N3 Ni1 132.27(14) . . ?
C12 N3 Ni1 111.34(13) . . ?
C12 N3 C13 116.38(17) . . ?
C32 N5 Ni1 119.57(14) . . ?
C32 N5 C33 123.33(18) . . ?
C33 N5 Ni1 117.05(14) . . ?
C5 N1 Ni1 113.07(14) . . ?
C1 N1 Ni1 128.99(15) . . ?
C1 N1 C5 117.87(18) . . ?
C7 N2 Ni1 117.70(13) . . ?
C6 N2 Ni1 118.54(14) . . ?
C6 N2 C7 123.15(18) . . ?
C38 N6 Ni1 111.81(14) . . ?
C38 N6 C39 116.71(18) . . ?
C39 N6 Ni1 131.22(14) . . ?
C27 N4 Ni1 127.87(15) . . ?
C27 N4 C31 118.31(19) . . ?
C31 N4 Ni1 113.60(14) . . ?
N3 C13 C18 122.31(19) . . ?
N3 C13 C14 119.43(18) . . ?
C18 C13 C14 118.23(19) . . ?
O1 C18 C13 119.80(18) . . ?
O1 C18 C17 117.51(18) . . ?
C17 C18 C13 122.68(19) . . ?
N3 C12 C7 119.02(18) . . ?
N3 C12 C11 122.65(19) . . ?
C11 C12 C7 118.33(19) . . ?
N2 C7 C12 113.03(18) . . ?
N2 C7 C8 128.33(19) . . ?
C8 C7 C12 118.59(19) . . ?
N6 C38 C37 122.3(2) . . ?
N6 C38 C33 118.90(19) . . ?
C37 C38 C33 118.78(19) . . ?
C16 C15 C19 122.08(19) . . ?
C14 C15 C19 120.62(19) . . ?
C14 C15 C16 117.26(19) . . ?
O4 C32 N5 129.3(2) . . ?
O4 C32 C31 119.2(2) . . ?
N5 C32 C31 111.43(18) . . ?
O1 C11 C12 119.97(19) . . ?
O1 C11 C10 117.65(19) . . ?
C10 C11 C12 122.4(2) . . ?
O2 C6 N2 128.8(2) . . ?
O2 C6 C5 119.60(19) . . ?
N2 C6 C5 111.62(18) . . ?
N1 C5 C6 116.70(18) . . ?
N1 C5 C4 122.3(2) . . ?
C4 C5 C6 120.94(19) . . ?
C18 C17 C16 115.98(19) . . ?
C18 C17 C23 121.88(19) . . ?
C16 C17 C23 122.15(19) . . ?
O3 C37 C38 120.23(19) . . ?
O3 C37 C36 117.6(2) . . ?
C36 C37 C38 122.1(2) . . ?
N6 C39 C44 122.07(19) . . ?
N6 C39 C40 119.61(19) . . ?
C40 C39 C44 118.31(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
N4 C27 H27 118.6 . . ?
N4 C27 C28 122.8(2) . . ?
C28 C27 H27 118.6 . . ?
N5 C33 C38 113.02(18) . . ?
N5 C33 C34 128.3(2) . . ?
C34 C33 C38 118.6(2) . . ?
C15 C19 C20 111.72(18) . . ?
C21 C19 C15 110.69(18) . . ?
C21 C19 C20 108.10(18) . . ?
C22 C19 C15 108.34(18) . . ?
C22 C19 C20 108.82(19) . . ?
C22 C19 C21 109.13(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.0(2) . . ?
C17 C16 H16 118.0 . . ?
O3 C44 C39 119.70(19) . . ?
O3 C44 C43 117.93(19) . . ?
C43 C44 C39 122.4(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.78(19) . . ?
C15 C14 H14 119.1 . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C31 C32 116.96(19) . . ?
N4 C31 C30 122.2(2) . . ?
C30 C31 C32 120.8(2) . . ?
C40 C41 C45 120.71(19) . . ?
C40 C41 C42 117.7(2) . . ?
C42 C41 C45 121.54(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C17 C23 C24 110.72(18) . . ?
C17 C23 C26 111.54(19) . . ?
C25 C23 C17 109.69(18) . . ?
C25 C23 C24 110.26(19) . . ?
C25 C23 C26 107.26(19) . . ?
C26 C23 C24 107.28(19) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C36 C35 C34 122.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C45 C41 111.96(18) . . ?
C48 C45 C47 107.2(2) . . ?
C46 C45 C41 108.29(19) . . ?
C46 C45 C48 109.2(2) . . ?
C46 C45 C47 109.4(2) . . ?
C47 C45 C41 110.74(19) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C44 C43 C49 121.7(2) . . ?
C42 C43 C44 116.1(2) . . ?
C42 C43 C49 122.2(2) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C37 C36 C35 118.2(2) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C41 C42 H42 118.0 . . ?
C43 C42 C41 124.0(2) . . ?
C43 C42 H42 118.0 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C51 C49 C43 111.06(19) . . ?
C51 C49 C52 110.2(2) . . ?
C51 C49 C50 106.3(2) . . ?
C52 C49 C43 109.79(19) . . ?
C52 C49 C50 108.4(2) . . ?
C50 C49 C43 111.0(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.5 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(2) . . ?
C29 C30 H30 120.6 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
Ni1 N3 C13 C18 175.29(15) . . . . ?
Ni1 N3 C13 C14 -6.6(3) . . . . ?
Ni1 N3 C12 C7 2.7(2) . . . . ?
Ni1 N3 C12 C11 -177.49(16) . . . . ?
Ni1 N5 C32 O4 176.21(17) . . . . ?
Ni1 N5 C32 C31 -5.4(2) . . . . ?
Ni1 N5 C33 C38 2.6(2) . . . . ?
Ni1 N5 C33 C34 179.31(18) . . . . ?
Ni1 N1 C5 C6 0.5(2) . . . . ?
Ni1 N1 C5 C4 178.58(16) . . . . ?
Ni1 N1 C1 C2 -177.28(16) . . . . ?
Ni1 N2 C7 C12 5.5(2) . . . . ?
Ni1 N2 C7 C8 -176.83(17) . . . . ?
Ni1 N2 C6 O2 166.45(18) . . . . ?
Ni1 N2 C6 C5 -14.7(2) . . . . ?
Ni1 N6 C38 C37 -174.61(16) . . . . ?
Ni1 N6 C38 C33 4.0(2) . . . . ?
Ni1 N6 C39 C44 171.54(15) . . . . ?
Ni1 N6 C39 C40 -7.6(3) . . . . ?
Ni1 N4 C27 C28 -173.11(16) . . . . ?
Ni1 N4 C31 C32 -3.2(2) . . . . ?
Ni1 N4 C31 C30 174.82(16) . . . . ?
O1 C18 C17 C16 177.93(18) . . . . ?
O1 C18 C17 C23 -2.3(3) . . . . ?
O1 C11 C10 C9 178.29(19) . . . . ?
O3 C37 C36 C35 -179.05(19) . . . . ?
O3 C44 C43 C42 176.93(19) . . . . ?
O3 C44 C43 C49 -2.8(3) . . . . ?
O4 C32 C31 N4 -175.86(19) . . . . ?
O4 C32 C31 C30 6.1(3) . . . . ?
O2 C6 C5 N1 -172.19(19) . . . . ?
O2 C6 C5 C4 9.7(3) . . . . ?
N3 C13 C18 O1 0.0(3) . . . . ?
N3 C13 C18 C17 179.42(19) . . . . ?
N3 C13 C14 C15 -178.03(19) . . . . ?
N3 C12 C7 N2 -5.4(3) . . . . ?
N3 C12 C7 C8 176.71(19) . . . . ?
N3 C12 C11 O1 4.0(3) . . . . ?
N3 C12 C11 C10 -176.6(2) . . . . ?
N5 C32 C31 N4 5.5(3) . . . . ?
N5 C32 C31 C30 -172.53(19) . . . . ?
N5 C33 C34 C35 -174.4(2) . . . . ?
N1 C5 C4 C3 -1.2(3) . . . . ?
N2 C7 C8 C9 -176.5(2) . . . . ?
N2 C6 C5 N1 8.8(3) . . . . ?
N2 C6 C5 C4 -169.25(19) . . . . ?
N6 C38 C37 O3 -0.1(3) . . . . ?
N6 C38 C37 C36 180.0(2) . . . . ?
N6 C38 C33 N5 -4.4(3) . . . . ?
N6 C38 C33 C34 178.49(19) . . . . ?
N6 C39 C44 O3 3.8(3) . . . . ?
N6 C39 C44 C43 -176.2(2) . . . . ?
N6 C39 C40 C41 178.79(19) . . . . ?
N4 C27 C28 C29 -1.2(3) . . . . ?
N4 C31 C30 C29 -0.6(3) . . . . ?
C13 N3 C12 C7 -178.18(18) . . . . ?
C13 N3 C12 C11 1.6(3) . . . . ?
C13 C18 C17 C16 -1.5(3) . . . . ?
C13 C18 C17 C23 178.2(2) . . . . ?
C18 O1 C11 C12 -7.6(3) . . . . ?
C18 O1 C11 C10 173.01(19) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C18 C17 C23 C24 59.4(3) . . . . ?
C18 C17 C23 C25 -62.5(3) . . . . ?
C18 C17 C23 C26 178.8(2) . . . . ?
C12 N3 C13 C18 -3.6(3) . . . . ?
C12 N3 C13 C14 174.52(18) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
C7 N2 C6 O2 -4.4(3) . . . . ?
C7 N2 C6 C5 174.52(18) . . . . ?
C7 C12 C11 O1 -176.20(18) . . . . ?
C7 C12 C11 C10 3.2(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C38 N6 C39 C44 -2.1(3) . . . . ?
C38 N6 C39 C40 178.76(19) . . . . ?
C38 C37 C36 C35 0.9(3) . . . . ?
C38 C33 C34 C35 2.1(3) . . . . ?
C32 N5 C33 C38 -174.78(18) . . . . ?
C32 N5 C33 C34 1.9(3) . . . . ?
C32 C31 C30 C29 177.4(2) . . . . ?
C11 O1 C18 C13 5.6(3) . . . . ?
C11 O1 C18 C17 -173.80(18) . . . . ?
C11 C12 C7 N2 174.83(18) . . . . ?
C11 C12 C7 C8 -3.1(3) . . . . ?
C6 N2 C7 C12 176.38(18) . . . . ?
C6 N2 C7 C8 -6.0(3) . . . . ?
C6 C5 C4 C3 176.77(19) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C37 O3 C44 C39 -3.5(3) . . . . ?
C37 O3 C44 C43 176.53(19) . . . . ?
C37 C38 C33 N5 174.24(18) . . . . ?
C37 C38 C33 C34 -2.8(3) . . . . ?
C39 N6 C38 C37 0.3(3) . . . . ?
C39 N6 C38 C33 178.90(18) . . . . ?
C39 C44 C43 C42 -3.0(3) . . . . ?
C39 C44 C43 C49 177.3(2) . . . . ?
C39 C40 C41 C45 -178.5(2) . . . . ?
C39 C40 C41 C42 -1.8(3) . . . . ?
C27 N4 C31 C32 -178.23(18) . . . . ?
C27 N4 C31 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C33 N5 C32 O4 -6.5(3) . . . . ?
C33 N5 C32 C31 171.95(17) . . . . ?
C33 C38 C37 O3 -178.73(18) . . . . ?
C33 C38 C37 C36 1.3(3) . . . . ?
C19 C15 C16 C17 178.9(2) . . . . ?
C19 C15 C14 C13 -179.15(19) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C16 C15 C19 C20 20.3(3) . . . . ?
C16 C15 C19 C21 140.8(2) . . . . ?
C16 C15 C19 C22 -99.6(2) . . . . ?
C16 C15 C14 C13 -1.2(3) . . . . ?
C16 C17 C23 C24 -120.9(2) . . . . ?
C16 C17 C23 C25 117.2(2) . . . . ?
C16 C17 C23 C26 -1.5(3) . . . . ?
C44 O3 C37 C38 1.7(3) . . . . ?
C44 O3 C37 C36 -178.32(19) . . . . ?
C44 C39 C40 C41 -0.3(3) . . . . ?
C44 C43 C42 C41 0.7(3) . . . . ?
C44 C43 C49 C51 -55.1(3) . . . . ?
C44 C43 C49 C52 67.0(3) . . . . ?
C44 C43 C49 C50 -173.2(2) . . . . ?
C40 C39 C44 O3 -177.04(18) . . . . ?
C40 C39 C44 C43 2.9(3) . . . . ?
C40 C41 C45 C48 -160.3(2) . . . . ?
C40 C41 C45 C46 79.2(3) . . . . ?
C40 C41 C45 C47 -40.7(3) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C14 C13 C18 O1 -178.13(18) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
C14 C15 C19 C20 -161.9(2) . . . . ?
C14 C15 C19 C21 -41.4(3) . . . . ?
C14 C15 C19 C22 78.3(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C1 N1 C5 C6 -176.60(18) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C31 N4 C27 C28 1.1(3) . . . . ?
C3 C2 C1 N1 -0.3(3) . . . . ?
C23 C17 C16 C15 -179.4(2) . . . . ?
C45 C41 C42 C43 178.4(2) . . . . ?
C34 C35 C36 C37 -1.7(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C36 C35 C34 C33 0.1(3) . . . . ?
C42 C41 C45 C48 23.1(3) . . . . ?
C42 C41 C45 C46 -97.4(2) . . . . ?
C42 C41 C45 C47 142.7(2) . . . . ?
C42 C43 C49 C51 125.1(2) . . . . ?
C42 C43 C49 C52 -112.7(2) . . . . ?
C42 C43 C49 C50 7.1(3) . . . . ?
C49 C43 C42 C41 -179.6(2) . . . . ?

_olex2_date_sample_completion    2023-11-10
_olex2_date_sample_data_collection 2023-11-10
_olex2_date_sample_submission    2023-11-08
_olex2_exptl_crystal_mounting_method 'In oil'
_olex2_submission_original_sample_id 'Complex 2'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PhZ
_database_code_depnum_ccdc_archive 'CCDC 2327780'
loop_
_audit_author_name
_audit_author_address
'Narottam Mukhopadhyay'
;IISER Kolkata
India
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
narottam7134@gmail.com
_chemical_name_common            ?
_chemical_name_systematic        '[H2L*]SBF6'
_chemical_formula_moiety         
'F6 Sb, 0.75(C H2 Cl2), C26 H29 N3 O2, 0.25[CH2Cl2]'
_chemical_formula_sum            'C26.75 H30.50 Cl1.50 F6 N3 O2 Sb'
_chemical_formula_weight         714.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.147(3)
_cell_length_b                   20.413(3)
_cell_length_c                   20.582(4)
_cell_angle_alpha                65.842(3)
_cell_angle_beta                 89.812(5)
_cell_angle_gamma                81.287(4)
_cell_volume                     6105.4(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Slow evaporation and layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0877
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21549
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15999
_reflns_number_total             21549
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.013
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1538
_refine_ls_number_reflns         21549
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1039P)²+56.3610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2374
_refine_special_details          
'ShelXL 2018/3,Twin,tert-butyl groups are modelled.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7013(17)
 0.2987(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C97-C98 \\sim C97-C98A
 with sigma of 0.02
 C97-C100 \\sim C97-C108
 with sigma of 0.02
 C97-C99 \\sim C97-C99A
 with sigma of 0.02
 C47-C45 \\sim C47A-C45
 with sigma of 0.02
 C45-C46 \\sim C45-C46A
 with sigma of 0.02
 C45-C48 \\sim C45-C48A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.2 and sigma
for terminal atoms of 0.02 within 1.7A
Uanis(C103) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
5. Others
 Sof(C99A)=Sof(H99d)=Sof(H99e)=Sof(H99f)=Sof(C98A)=Sof(H98d)=Sof(H98e)=
 Sof(H98f)=Sof(C108)=Sof(H10m)=Sof(H10n)=Sof(H10o)=1-FVAR(1)
 Sof(C98)=Sof(H98a)=Sof(H98b)=Sof(H98c)=Sof(C100)=Sof(H10j)=Sof(H10k)=
 Sof(H10l)=Sof(C99)=Sof(H99a)=Sof(H99b)=Sof(H99c)=FVAR(1)
 Sof(C47A)=Sof(H47d)=Sof(H47e)=Sof(H47f)=Sof(C48A)=Sof(H48d)=Sof(H48e)=
 Sof(H48f)=Sof(C46A)=Sof(H46d)=Sof(H46e)=Sof(H46f)=1-FVAR(2)
 Sof(C47)=Sof(H47a)=Sof(H47b)=Sof(H47c)=Sof(C46)=Sof(H46a)=Sof(H46b)=Sof(H46c)=
 Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(H48c)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C106(H10p,H10q), C107(H10r,H10s), C105(H10t,H10u)
6.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N3(H3), N8(H8a), N9(H9a), C87(H87), N11(H11), C86(H86), N5(H5),
 N2(H2), C9(H9), C34(H34), N6(H6), C62(H62), C36(H36), C60(H60), C8(H8),
 C10(H10), C88(H88), C61(H61), C4(H4), C40(H40), C35(H35), C16(H16), C92(H92),
 C3(H3a), C82(H82), C68(H68), C81(H81), C14(H14), C1(H1), C80(H80), C56(H56),
 C27(H27), C2(H2a), C79(H79), C94(H94), C42(H42), C66(H66), C55(H55), C53(H53),
 C30(H30), C54(H54), C29(H29), C28(H28)
6.c Idealised Me refined as rotating group:
 C104(H10a,H10b,H10c), C103(H10d,H10e,H10f), C77(H77a,H77b,H77c), C50(H50a,
 H50b,H50c), C78(H78a,H78b,H78c), C76(H76a,H76b,H76c), C24(H24a,H24b,H24c),
 C52(H52a,H52b,H52c), C20(H20a,H20b,H20c), C26(H26a,H26b,H26c), C22(H22a,H22b,
 H22c), C21(H21a,H21b,H21c), C102(H10g,H10h,H10i), C25(H25a,H25b,H25c),
 C72(H72a,H72b,H72c), C51(H51a,H51b,H51c), C73(H73a,H73b,H73c), C47(H47a,H47b,
 H47c), C74(H74a,H74b,H74c), C46(H46a,H46b,H46c), C98(H98a,H98b,H98c),
 C100(H10j,H10k,H10l), C48(H48a,H48b,H48c), C99(H99a,H99b,H99c), C99A(H99d,H99e,
 H99f), C98A(H98d,H98e,H98f), C108(H10m,H10n,H10o), C47A(H47d,H47e,H47f),
 C48A(H48d,H48e,H48f), C46A(H46d,H46e,H46f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb2 Sb 0.35485(4) 0.18861(4) 0.98241(4) 0.02224(19) Uani 1 1 d . . . . .
Sb3 Sb 0.56588(4) 0.18831(4) 0.48523(4) 0.02260(19) Uani 1 1 d . . . . .
Sb1 Sb 0.06890(4) 0.19028(5) 0.36400(4) 0.0288(2) Uani 1 1 d . . . . .
Sb4 Sb -0.15004(4) 0.19129(4) -0.13200(4) 0.0265(2) Uani 1 1 d . . . . .
Cl4 Cl 0.5237(2) 0.43538(18) 0.93769(18) 0.0467(8) Uani 1 1 d . . . . .
Cl6 Cl 0.2945(2) 0.4306(2) 0.44146(19) 0.0514(9) Uani 1 1 d . . . . .
Cl5 Cl 0.4642(3) 0.4083(3) 0.5012(3) 0.0849(15) Uani 1 1 d . . . . .
Cl2 Cl -0.0030(3) 0.4565(3) 0.7073(3) 0.0779(13) Uani 1 1 d . . . . .
Cl1 Cl -0.1446(3) 0.4127(3) 0.6614(3) 0.0801(14) Uani 1 1 d . . . . .
Cl3 Cl 0.3625(3) 0.4168(3) 0.9995(3) 0.0854(15) Uani 1 1 d . . . . .
F12 F 0.4399(4) 0.1482(4) 0.9407(4) 0.0386(17) Uani 1 1 d . . . . .
O7 O 0.6108(4) 0.1060(4) 0.9212(4) 0.0233(16) Uani 1 1 d . U . . .
F3 F -0.0191(5) 0.2174(7) 0.2967(4) 0.078(3) Uani 1 1 d . . . . .
F16 F 0.6538(4) 0.1638(4) 0.4350(4) 0.0362(16) Uani 1 1 d . . . . .
O1 O 0.3449(4) 0.1076(4) 0.4165(4) 0.0231(16) Uani 1 1 d . U . . .
F10 F 0.4358(3) 0.2078(4) 1.0354(3) 0.0266(14) Uani 1 1 d . . . . .
O3 O 0.1112(4) 0.1040(4) 0.9894(4) 0.0287(18) Uani 1 1 d . U . . .
F24 F -0.0761(4) 0.2175(4) -0.2037(4) 0.0443(19) Uani 1 1 d . . . . .
F9 F 0.2695(4) 0.2283(4) 1.0224(4) 0.0444(19) Uani 1 1 d . . . . .
F14 F 0.4775(4) 0.2112(4) 0.5351(3) 0.0350(16) Uani 1 1 d . . . . .
F11 F 0.3594(5) 0.0959(4) 1.0563(4) 0.0396(17) Uani 1 1 d . . . . .
O5 O -0.1534(4) 0.1011(4) 0.4938(4) 0.0231(16) Uani 1 1 d . U . . .
F8 F 0.2757(4) 0.1657(4) 0.9315(4) 0.0351(16) Uani 1 1 d . . . . .
O8 O 0.6417(5) 0.1176(4) 1.2343(4) 0.0283(17) Uani 1 1 d . U . . .
N12 N 0.6028(5) 0.2133(4) 0.9702(4) 0.0159(17) Uani 1 1 d . U . . .
H12 H 0.601065 0.247763 0.985632 0.019 Uiso 1 1 calc R U . . .
F21 F -0.2390(4) 0.2265(5) -0.2006(4) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.1218(5) 0.1320(5) 0.6600(5) 0.037(2) Uani 1 1 d . U . . .
F18 F 0.5891(6) 0.0945(4) 0.5569(4) 0.052(2) Uani 1 1 d . . . . .
F23 F -0.0615(4) 0.1562(6) -0.0625(4) 0.069(3) Uani 1 1 d . . . . .
F6 F 0.1571(4) 0.1545(5) 0.4353(5) 0.058(2) Uani 1 1 d . . . . .
F20 F -0.2219(4) 0.1620(4) -0.0573(4) 0.048(2) Uani 1 1 d . . . . .
F17 F 0.5395(6) 0.2820(4) 0.4121(4) 0.061(2) Uani 1 1 d . . . . .
F5 F 0.1411(5) 0.2192(6) 0.2906(5) 0.071(3) Uani 1 1 d . . . . .
F7 F 0.3517(6) 0.2810(4) 0.9073(4) 0.056(2) Uani 1 1 d . . . . .
O6 O -0.1742(5) 0.1315(5) 0.1637(5) 0.0354(19) Uani 1 1 d . U . . .
N3 N 0.3053(5) 0.2117(5) 0.4689(4) 0.0182(18) Uani 1 1 d . U . . .
H3 H 0.291993 0.244928 0.485733 0.022 Uiso 1 1 calc R U . . .
F15 F 0.4949(4) 0.1564(6) 0.4372(5) 0.063(3) Uani 1 1 d . . . . .
N8 N -0.1808(5) 0.1854(6) 0.2419(5) 0.028(2) Uani 1 1 d . U . . .
H8A H -0.188036 0.228021 0.244048 0.033 Uiso 1 1 calc R U . . .
F22 F -0.1438(6) 0.0997(5) -0.1318(5) 0.065(3) Uani 1 1 d . . . . .
N9 N -0.1875(5) 0.2124(4) 0.3597(4) 0.0167(17) Uani 1 1 d . U . . .
H9A H -0.198609 0.247917 0.316850 0.020 Uiso 1 1 calc R U . . .
F13 F 0.6388(4) 0.2199(5) 0.5325(4) 0.048(2) Uani 1 1 d . . . . .
C87 C 0.6543(6) -0.0028(6) 1.1074(6) 0.026(2) Uani 1 1 d . U . . .
H87 H 0.667873 -0.052631 1.139590 0.031 Uiso 1 1 calc R U . . .
N11 N 0.6181(5) 0.1785(5) 1.1132(4) 0.0217(18) Uani 1 1 d . U . . .
H11 H 0.607219 0.222683 1.078893 0.026 Uiso 1 1 calc R U . . .
O2 O 0.3144(5) 0.1099(4) 0.7330(4) 0.0304(18) Uani 1 1 d . U . . .
C12 C 0.3224(6) 0.1418(5) 0.5135(5) 0.020(2) Uani 1 1 d . U . . .
C96 C 0.5923(5) 0.1765(5) 0.8737(5) 0.0141(19) Uani 1 1 d . U . . .
F2 F -0.0025(5) 0.1588(7) 0.4377(4) 0.092(4) Uani 1 1 d . . . . .
C86 C 0.6466(7) 0.0502(6) 1.1352(6) 0.024(2) Uani 1 1 d . U . . .
H86 H 0.654167 0.035178 1.185326 0.028 Uiso 1 1 calc R U . . .
C89 C 0.6237(6) 0.0879(6) 0.9914(5) 0.021(2) Uani 1 1 d . U . . .
F19 F -0.1555(7) 0.2809(5) -0.1292(5) 0.076(3) Uani 1 1 d . . . . .
N5 N 0.1012(5) 0.1889(5) 0.7362(5) 0.0248(19) Uani 1 1 d . U . . .
H5 H 0.087823 0.232139 0.736618 0.030 Uiso 1 1 calc R U . . .
N2 N 0.3085(6) 0.1761(5) 0.6103(4) 0.025(2) Uani 1 1 d . U . . .
H2 H 0.299046 0.220572 0.576417 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3535(7) -0.0051(6) 0.6035(6) 0.029(2) Uani 1 1 d . U . . .
H9 H 0.362588 -0.055183 0.635322 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1324(7) 0.0560(6) 0.8147(6) 0.027(2) Uani 1 1 d . U . . .
H34 H 0.136504 0.043278 0.775102 0.032 Uiso 1 1 calc R U . . .
N6 N 0.0975(5) 0.2152(5) 0.8538(5) 0.024(2) Uani 1 1 d . U . . .
H6 H 0.093975 0.250436 0.810692 0.029 Uiso 1 1 calc R U . . .
C90 C 0.6167(6) 0.1443(5) 1.0162(5) 0.018(2) Uani 1 1 d . U . . .
N10 N 0.5826(6) 0.3058(5) 1.1239(5) 0.028(2) Uani 1 1 d . U . . .
C11 C 0.3416(6) 0.0880(6) 0.4867(5) 0.022(2) Uani 1 1 d . U . . .
C37 C 0.1187(6) 0.0890(6) 0.9315(6) 0.026(2) Uani 1 1 d . U . . .
C7 C 0.3237(6) 0.1192(6) 0.5896(5) 0.021(2) Uani 1 1 d . U . . .
C104 C 0.5101(7) 0.0823(7) 0.8147(7) 0.032(3) Uani 1 1 d . U . . .
H10A H 0.457626 0.113709 0.814249 0.049 Uiso 1 1 calc R U . . .
H10B H 0.530549 0.050755 0.864108 0.049 Uiso 1 1 calc R U . . .
H10C H 0.499982 0.052212 0.789572 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3684(7) 0.1376(6) 0.2699(6) 0.027(2) Uani 1 1 d . U . . .
C63 C -0.1536(6) 0.0863(6) 0.4363(6) 0.022(2) Uani 1 1 d . U . . .
C62 C -0.1399(7) 0.0135(6) 0.4467(7) 0.030(3) Uani 1 1 d . U . . .
H62 H -0.128500 -0.024512 0.493250 0.035 Uiso 1 1 calc R U . . .
C103 C 0.5552(9) 0.1649(7) 0.6942(6) 0.041(3) Uani 1 1 d . U . . .
H10D H 0.552057 0.126481 0.677808 0.061 Uiso 1 1 calc R U . . .
H10E H 0.599100 0.192662 0.670044 0.061 Uiso 1 1 calc R U . . .
H10F H 0.501017 0.197554 0.683052 0.061 Uiso 1 1 calc R U . . .
N4 N 0.0753(6) 0.3173(6) 0.6280(6) 0.036(2) Uani 1 1 d . U . . .
C18 C 0.3314(6) 0.1768(5) 0.3694(5) 0.018(2) Uani 1 1 d . U . . .
N1 N 0.2872(6) 0.3003(5) 0.6252(5) 0.031(2) Uani 1 1 d . U . . .
C36 C 0.1360(7) 0.0150(6) 0.9435(7) 0.033(3) Uani 1 1 d . U . . .
H36 H 0.142297 -0.023020 0.990219 0.040 Uiso 1 1 calc R U . . .
C85 C 0.6284(6) 0.1229(6) 1.0917(5) 0.021(2) Uani 1 1 d . U . . .
C84 C 0.6226(6) 0.1747(6) 1.1811(6) 0.027(2) Uani 1 1 d . U . . .
C59 C -0.1684(6) 0.1256(6) 0.3067(6) 0.024(2) Uani 1 1 d . U . . .
C33 C 0.1157(6) 0.1295(6) 0.8022(6) 0.026(2) Uani 1 1 d . U . . .
F4 F 0.0809(9) 0.0985(6) 0.3649(6) 0.102(4) Uani 1 1 d . . . . .
C77 C -0.0515(7) 0.0769(7) 0.6237(7) 0.038(3) Uani 1 1 d . U . . .
H77A H -0.054439 0.053759 0.590620 0.057 Uiso 1 1 calc R U . . .
H77B H -0.036636 0.039350 0.672190 0.057 Uiso 1 1 calc R U . . .
H77C H -0.008640 0.108574 0.609575 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1100(6) 0.1464(6) 0.8633(6) 0.024(2) Uani 1 1 d . U . . .
C60 C -0.1576(8) 0.0556(7) 0.3175(7) 0.036(3) Uani 1 1 d . U . . .
H60 H -0.159366 0.043558 0.277681 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3384(7) 0.0458(6) 0.6323(6) 0.027(2) Uani 1 1 d . U . . .
H8 H 0.338137 0.029603 0.682612 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2650(9) 0.4027(7) 0.2223(6) 0.038(3) Uani 1 1 d . U . . .
C50 C 0.0688(9) 0.1596(11) 1.1733(8) 0.069(5) Uani 1 1 d . U . . .
H50A H 0.112108 0.189160 1.171143 0.103 Uiso 1 1 calc R U . . .
H50B H 0.070604 0.120898 1.221490 0.103 Uiso 1 1 calc R U . . .
H50C H 0.013460 0.190425 1.161705 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3562(7) 0.0124(6) 0.5317(6) 0.028(2) Uani 1 1 d . U . . .
H10 H 0.367080 -0.023624 0.513289 0.033 Uiso 1 1 calc R U . . .
N7 N -0.2084(6) 0.3168(6) 0.1343(6) 0.037(2) Uani 1 1 d . U . . .
C58 C -0.1835(7) 0.1873(7) 0.1745(6) 0.033(3) Uani 1 1 d . U . . .
C78 C -0.2042(8) 0.0714(7) 0.6427(6) 0.036(3) Uani 1 1 d . U . . .
H78A H -0.259394 0.101535 0.636602 0.053 Uiso 1 1 calc R U . . .
H78B H -0.193370 0.036330 0.692681 0.053 Uiso 1 1 calc R U . . .
H78C H -0.203121 0.045197 0.612015 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2910(7) 0.3240(6) 0.2777(6) 0.028(2) Uani 1 1 d . U . . .
C88 C 0.6430(7) 0.0142(6) 1.0358(6) 0.027(2) Uani 1 1 d . U . . .
H88 H 0.648167 -0.022238 1.017780 0.032 Uiso 1 1 calc R U . . .
F1 F 0.0588(10) 0.2789(6) 0.3664(6) 0.122(6) Uani 1 1 d . . . . .
C69 C -0.1604(6) 0.1824(6) 0.5480(6) 0.024(2) Uani 1 1 d . U . . .
C61 C -0.1435(6) -0.0015(7) 0.3878(7) 0.030(3) Uani 1 1 d . U . . .
H61 H -0.136471 -0.050723 0.393707 0.036 Uiso 1 1 calc R U . . .
C70 C -0.1664(6) 0.1713(6) 0.4860(5) 0.018(2) Uani 1 1 d . U . . .
C4 C 0.2846(7) 0.2394(8) 0.7536(7) 0.038(3) Uani 1 1 d . U . . .
H4 H 0.293077 0.195133 0.795381 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3081(6) 0.2321(6) 0.3975(5) 0.021(2) Uani 1 1 d . U . . .
C75 C -0.1348(7) 0.1212(7) 0.6218(6) 0.028(2) Uani 1 1 d . U . . .
C76 C -0.1325(9) 0.1547(8) 0.6777(6) 0.046(3) Uani 1 1 d . U . . .
H76A H -0.087707 0.184323 0.667660 0.070 Uiso 1 1 calc R U . . .
H76B H -0.121831 0.115517 0.725735 0.070 Uiso 1 1 calc R U . . .
H76C H -0.186591 0.185372 0.674626 0.070 Uiso 1 1 calc R U . . .
C24 C 0.4547(7) 0.0925(7) 0.3070(6) 0.035(3) Uani 1 1 d . U . . .
H24A H 0.494964 0.125482 0.301657 0.052 Uiso 1 1 calc R U . . .
H24B H 0.475191 0.059265 0.284898 0.052 Uiso 1 1 calc R U . . .
H24C H 0.448277 0.064328 0.357818 0.052 Uiso 1 1 calc R U . . .
C65 C -0.1871(6) 0.2267(6) 0.4178(6) 0.024(2) Uani 1 1 d . U . . .
C40 C 0.0785(8) 0.3040(8) 0.9016(8) 0.046(4) Uani 1 1 d . U . . .
H40 H 0.076916 0.342196 0.855250 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1431(7) 0.0010(7) 0.8834(7) 0.035(3) Uani 1 1 d . U . . .
H35 H 0.155884 -0.048104 0.889123 0.042 Uiso 1 1 calc R U . . .
C57 C -0.2009(7) 0.2604(7) 0.1156(6) 0.031(3) Uani 1 1 d . U . . .
C17 C 0.3417(7) 0.1950(7) 0.2987(6) 0.028(2) Uani 1 1 d . U . . .
C83 C 0.6050(7) 0.2469(6) 1.1848(6) 0.026(2) Uani 1 1 d . U . . .
C16 C 0.3204(7) 0.2670(6) 0.2560(5) 0.028(3) Uani 1 1 d . U . . .
H16 H 0.325468 0.280866 0.206262 0.033 Uiso 1 1 calc R U . . .
C92 C 0.5749(7) 0.3045(6) 0.8506(6) 0.028(2) Uani 1 1 d . U . . .
H92 H 0.573867 0.342125 0.866569 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2640(8) 0.3059(7) 0.7584(7) 0.044(3) Uani 1 1 d . U . . .
H3A H 0.255173 0.307916 0.803268 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6131(8) 0.2494(7) 1.2516(6) 0.036(3) Uani 1 1 d . U . . .
H82 H 0.627824 0.206064 1.293866 0.043 Uiso 1 1 calc R U . . .
C43 C 0.0842(7) 0.1882(8) 1.0407(7) 0.038(3) Uani 1 1 d . U . . .
C68 C -0.1797(7) 0.2553(7) 0.5361(6) 0.029(3) Uani 1 1 d . U . . .
H68 H -0.173735 0.266798 0.575995 0.035 Uiso 1 1 calc R U . . .
C101 C 0.5764(7) 0.1298(7) 0.7770(6) 0.028(2) Uani 1 1 d . U . . .
C64 C -0.1711(6) 0.1440(5) 0.3681(5) 0.018(2) Uani 1 1 d . U . . .
C52 C 0.1754(7) 0.0765(9) 1.1374(7) 0.050(4) Uani 1 1 d . U . . .
H52A H 0.185035 0.049850 1.107048 0.075 Uiso 1 1 calc R U . . .
H52B H 0.179148 0.041748 1.187550 0.075 Uiso 1 1 calc R U . . .
H52C H 0.217880 0.107940 1.129997 0.075 Uiso 1 1 calc R U . . .
C95 C 0.5759(6) 0.1899(6) 0.8028(5) 0.022(2) Uani 1 1 d . U . . .
C20 C 0.2272(10) 0.4527(7) 0.2528(7) 0.047(3) Uani 1 1 d . U . . .
H20A H 0.179595 0.434022 0.279937 0.071 Uiso 1 1 calc R U . . .
H20B H 0.207643 0.500737 0.214322 0.071 Uiso 1 1 calc R U . . .
H20C H 0.269159 0.456895 0.284617 0.071 Uiso 1 1 calc R U . . .
C81 C 0.5992(8) 0.3158(7) 1.2539(6) 0.036(3) Uani 1 1 d . U . . .
H81 H 0.604667 0.319752 1.298025 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3047(8) 0.0841(7) 0.2880(7) 0.036(3) Uani 1 1 d . U . . .
H26A H 0.320189 0.049707 0.266245 0.054 Uiso 1 1 calc R U . . .
H26B H 0.248312 0.111478 0.269265 0.054 Uiso 1 1 calc R U . . .
H26C H 0.305129 0.057400 0.339874 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3438(9) 0.4284(8) 0.1860(7) 0.046(3) Uani 1 1 d . U . . .
H22A H 0.386300 0.423983 0.222116 0.068 Uiso 1 1 calc R U . . .
H22B H 0.329870 0.479449 0.151812 0.068 Uiso 1 1 calc R U . . .
H22C H 0.365766 0.398467 0.160896 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1057(6) 0.1865(7) 0.6700(6) 0.028(2) Uani 1 1 d . U . . .
C21 C 0.1998(10) 0.4041(8) 0.1657(7) 0.055(4) Uani 1 1 d . U . . .
H21A H 0.226559 0.377066 0.139223 0.083 Uiso 1 1 calc R U . . .
H21B H 0.179344 0.454580 0.132547 0.083 Uiso 1 1 calc R U . . .
H21C H 0.152474 0.381425 0.189871 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2862(7) 0.3043(6) 0.3497(6) 0.026(2) Uani 1 1 d . U . . .
H14 H 0.267652 0.340425 0.366838 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0905(7) 0.2302(6) 0.9113(6) 0.029(3) Uani 1 1 d . U . . .
C91 C 0.5913(6) 0.2312(6) 0.9001(5) 0.018(2) Uani 1 1 d . U . . .
C1 C 0.2678(10) 0.3632(8) 0.6302(7) 0.047(4) Uani 1 1 d . U . . .
H1 H 0.261307 0.406356 0.587320 0.057 Uiso 1 1 calc R U . . .
C80 C 0.5769(8) 0.3779(7) 1.1910(6) 0.034(3) Uani 1 1 d . U . . .
H80 H 0.566250 0.424751 1.191571 0.041 Uiso 1 1 calc R U . . .
C56 C -0.2102(8) 0.2697(8) 0.0452(7) 0.043(3) Uani 1 1 d . U . . .
H56 H -0.203081 0.228786 0.033576 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3071(6) 0.1682(6) 0.6808(5) 0.022(2) Uani 1 1 d . U . . .
C27 C 0.0648(8) 0.3860(8) 0.5728(7) 0.043(3) Uani 1 1 d . U . . .
H27 H 0.051873 0.427136 0.583786 0.052 Uiso 1 1 calc R U . . .
C102 C 0.6632(7) 0.0830(7) 0.7929(7) 0.034(3) Uani 1 1 d . U . . .
H10G H 0.674564 0.056495 0.844608 0.051 Uiso 1 1 calc R U . . .
H10H H 0.705615 0.114255 0.773112 0.051 Uiso 1 1 calc R U . . .
H10I H 0.665082 0.048217 0.771076 0.051 Uiso 1 1 calc R U . . .
C93 C 0.5605(7) 0.3215(7) 0.7805(6) 0.033(3) Uani 1 1 d . U . . .
C2 C 0.2563(9) 0.3708(7) 0.6945(7) 0.044(3) Uani 1 1 d . U . . .
H2A H 0.243844 0.417448 0.695375 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0951(7) 0.1750(7) 0.9796(7) 0.031(3) Uani 1 1 d . U . . .
C49 C 0.0856(8) 0.1243(9) 1.1174(7) 0.049(3) Uani 1 1 d . U . . .
C106 C 0.4511(8) 0.3750(6) 0.9742(7) 0.035(3) Uani 1 1 d . . . . .
H10P H 0.433893 0.357992 0.938488 0.042 Uiso 1 1 calc R U . . .
H10Q H 0.478449 0.332022 1.016379 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3752(8) 0.1745(7) 0.1882(6) 0.037(3) Uani 1 1 d . U . . .
H25A H 0.414945 0.208815 0.177261 0.055 Uiso 1 1 calc R U . . .
H25B H 0.319903 0.200691 0.164936 0.055 Uiso 1 1 calc R U . . .
H25C H 0.395003 0.137304 0.170561 0.055 Uiso 1 1 calc R U . . .
C79 C 0.5706(8) 0.3701(7) 1.1280(6) 0.036(3) Uani 1 1 d . U . . .
H79 H 0.557039 0.412809 1.085076 0.043 Uiso 1 1 calc R U . . .
C94 C 0.5585(7) 0.2640(7) 0.7583(6) 0.031(3) Uani 1 1 d . U . . .
H94 H 0.544201 0.277234 0.709297 0.038 Uiso 1 1 calc R U . . .
C42 C 0.0728(8) 0.2616(10) 1.0270(10) 0.058(5) Uani 1 1 d . U . . .
H42 H 0.066901 0.273599 1.066954 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2928(6) 0.2392(6) 0.6857(6) 0.027(2) Uani 1 1 d . U . . .
C72 C -0.1575(10) 0.4212(8) 0.4731(10) 0.064(4) Uani 1 1 d . U . . .
H72A H -0.124688 0.386941 0.516964 0.096 Uiso 1 1 calc R U . . .
H72B H -0.173712 0.468353 0.475597 0.096 Uiso 1 1 calc R U . . .
H72C H -0.123569 0.427428 0.432028 0.096 Uiso 1 1 calc R U . . .
C66 C -0.2104(7) 0.2991(6) 0.4089(6) 0.028(2) Uani 1 1 d . U . . .
H66 H -0.227566 0.336867 0.363077 0.034 Uiso 1 1 calc R U . . .
C67 C -0.2077(7) 0.3144(6) 0.4689(6) 0.032(3) Uani 1 1 d . U . . .
C51 C 0.0194(9) 0.0804(10) 1.1192(8) 0.061(4) Uani 1 1 d . U . . .
H51A H -0.035700 0.111665 1.107651 0.091 Uiso 1 1 calc R U . . .
H51B H 0.020559 0.041179 1.167031 0.091 Uiso 1 1 calc R U . . .
H51C H 0.029728 0.059453 1.084214 0.091 Uiso 1 1 calc R U . . .
C41 C 0.0693(9) 0.3190(8) 0.9603(9) 0.052(4) Uani 1 1 d . U . . .
C31 C 0.0920(7) 0.2607(8) 0.6099(6) 0.037(3) Uani 1 1 d . U . . .
C55 C -0.2299(10) 0.3390(8) -0.0073(7) 0.055(4) Uani 1 1 d . U . . .
H55 H -0.236739 0.346579 -0.055782 0.066 Uiso 1 1 calc R U . . .
C73 C -0.2932(11) 0.3869(9) 0.5265(10) 0.068(4) Uani 1 1 d . U . . .
H73A H -0.261723 0.355444 0.572047 0.102 Uiso 1 1 calc R U . . .
H73B H -0.343153 0.366654 0.522153 0.102 Uiso 1 1 calc R U . . .
H73C H -0.310422 0.435755 0.524807 0.102 Uiso 1 1 calc R U . . .
C53 C -0.2295(9) 0.3846(8) 0.0826(7) 0.048(3) Uani 1 1 d . U . . .
H53 H -0.237732 0.424394 0.095974 0.057 Uiso 1 1 calc R U . . .
C30 C 0.1000(8) 0.2686(8) 0.5405(7) 0.044(3) Uani 1 1 d . U . . .
H30 H 0.111848 0.226873 0.530407 0.052 Uiso 1 1 calc R U . . .
C47 C 0.122(2) 0.407(3) 1.002(3) 0.081(9) Uani 0.67(2) 1 d D U P A 1
H47A H 0.095249 0.407809 1.044208 0.121 Uiso 0.67(2) 1 calc R U P A 1
H47B H 0.141614 0.453194 0.975227 0.121 Uiso 0.67(2) 1 calc R U P A 1
H47C H 0.170091 0.367026 1.016417 0.121 Uiso 0.67(2) 1 calc R U P A 1
C54 C -0.2399(10) 0.3990(9) 0.0113(8) 0.055(4) Uani 1 1 d . U . . .
H54 H -0.253212 0.447444 -0.024050 0.066 Uiso 1 1 calc R U . . .
C97 C 0.5462(10) 0.3990(8) 0.7244(7) 0.052(3) Uani 1 1 d D U . . .
C45 C 0.0627(12) 0.3956(10) 0.9572(11) 0.080(5) Uani 1 1 d D U . . .
C29 C 0.0907(9) 0.3364(9) 0.4866(7) 0.051(4) Uani 1 1 d . U . . .
H29 H 0.096582 0.342660 0.438557 0.061 Uiso 1 1 calc R U . . .
C71 C -0.2372(10) 0.3913(8) 0.4646(9) 0.054(3) Uani 1 1 d . U . . .
C28 C 0.0723(9) 0.3971(9) 0.5033(8) 0.055(4) Uani 1 1 d . U . . .
H28 H 0.065242 0.445110 0.466715 0.066 Uiso 1 1 calc R U . . .
C107 C 0.3884(10) 0.3679(8) 0.4748(8) 0.055(4) Uani 1 1 d . . . . .
H10R H 0.410375 0.352374 0.437488 0.065 Uiso 1 1 calc R U . . .
H10S H 0.377087 0.324300 0.516219 0.065 Uiso 1 1 calc R U . . .
C105 C -0.0589(9) 0.3841(8) 0.7248(8) 0.054(4) Uani 1 1 d . . . . .
H10T H -0.079348 0.368551 0.773445 0.065 Uiso 1 1 calc R U . . .
H10U H -0.021515 0.342149 0.722332 0.065 Uiso 1 1 calc R U . . .
C74 C -0.2906(12) 0.4378(8) 0.3987(11) 0.079(5) Uani 1 1 d . U . . .
H74A H -0.315666 0.483342 0.401478 0.119 Uiso 1 1 calc R U . . .
H74B H -0.335139 0.412241 0.393659 0.119 Uiso 1 1 calc R U . . .
H74C H -0.256192 0.448646 0.357398 0.119 Uiso 1 1 calc R U . . .
C46 C -0.0327(16) 0.4197(14) 0.9697(17) 0.076(6) Uani 0.67(2) 1 d D U P A 1
H46A H -0.070175 0.410508 0.938105 0.114 Uiso 0.67(2) 1 calc R U P A 1
H46B H -0.042613 0.471766 0.959113 0.114 Uiso 0.67(2) 1 calc R U P A 1
H46C H -0.043959 0.391757 1.019472 0.114 Uiso 0.67(2) 1 calc R U P A 1
C98 C 0.6112(18) 0.4005(13) 0.6666(13) 0.049(6) Uani 0.525(17) 1 d D U P B 1
H98A H 0.667601 0.398904 0.685272 0.074 Uiso 0.525(17) 1 calc R U P B 1
H98B H 0.595746 0.445200 0.623190 0.074 Uiso 0.525(17) 1 calc R U P B 1
H98C H 0.610683 0.358162 0.655579 0.074 Uiso 0.525(17) 1 calc R U P B 1
C100 C 0.558(2) 0.4576(16) 0.7551(17) 0.063(7) Uani 0.525(17) 1 d D U P B 1
H10J H 0.516204 0.457233 0.789487 0.095 Uiso 0.525(17) 1 calc R U P B 1
H10K H 0.551926 0.506145 0.715755 0.095 Uiso 0.525(17) 1 calc R U P B 1
H10L H 0.614708 0.445386 0.778829 0.095 Uiso 0.525(17) 1 calc R U P B 1
C48 C 0.072(2) 0.4539(14) 0.8805(15) 0.092(7) Uani 0.67(2) 1 d D U P A 1
H48A H 0.130833 0.448800 0.868848 0.138 Uiso 0.67(2) 1 calc R U P A 1
H48B H 0.053860 0.502688 0.878642 0.138 Uiso 0.67(2) 1 calc R U P A 1
H48C H 0.037017 0.446698 0.845881 0.138 Uiso 0.67(2) 1 calc R U P A 1
C99 C 0.4601(16) 0.4155(16) 0.6862(16) 0.058(6) Uani 0.525(17) 1 d D U P B 1
H99A H 0.456989 0.381137 0.664490 0.087 Uiso 0.525(17) 1 calc R U P B 1
H99B H 0.451087 0.465258 0.648947 0.087 Uiso 0.525(17) 1 calc R U P B 1
H99C H 0.416751 0.410602 0.720570 0.087 Uiso 0.525(17) 1 calc R U P B 1
C99A C 0.507(2) 0.4126(17) 0.6514(13) 0.054(6) Uani 0.475(17) 1 d D U P B 2
H99D H 0.542268 0.383075 0.631174 0.081 Uiso 0.475(17) 1 calc R U P B 2
H99E H 0.502795 0.464223 0.619377 0.081 Uiso 0.475(17) 1 calc R U P B 2
H99F H 0.450813 0.399129 0.656986 0.081 Uiso 0.475(17) 1 calc R U P B 2
C98A C 0.605(3) 0.4463(19) 0.739(2) 0.071(8) Uani 0.475(17) 1 d D U P B 2
H98D H 0.621492 0.425704 0.789868 0.107 Uiso 0.475(17) 1 calc R U P B 2
H98E H 0.574780 0.496114 0.723839 0.107 Uiso 0.475(17) 1 calc R U P B 2
H98F H 0.654888 0.446701 0.711728 0.107 Uiso 0.475(17) 1 calc R U P B 2
C108 C 0.469(2) 0.4404(17) 0.7517(16) 0.062(6) Uani 0.475(17) 1 d D U P B 2
H10M H 0.422344 0.412499 0.762161 0.093 Uiso 0.475(17) 1 calc R U P B 2
H10N H 0.449748 0.489177 0.714297 0.093 Uiso 0.475(17) 1 calc R U P B 2
H10O H 0.487709 0.444307 0.794928 0.093 Uiso 0.475(17) 1 calc R U P B 2
C47A C 0.138(4) 0.398(6) 0.992(6) 0.078(11) Uani 0.33(2) 1 d D U P A 2
H47D H 0.142558 0.362332 1.041753 0.117 Uiso 0.33(2) 1 calc R U P A 2
H47E H 0.136881 0.446691 0.989915 0.117 Uiso 0.33(2) 1 calc R U P A 2
H47F H 0.186615 0.385822 0.967626 0.117 Uiso 0.33(2) 1 calc R U P A 2
C48A C -0.019(3) 0.435(3) 0.910(3) 0.079(8) Uani 0.33(2) 1 d D U P A 2
H48D H -0.005506 0.461069 0.860594 0.118 Uiso 0.33(2) 1 calc R U P A 2
H48E H -0.048573 0.470366 0.927124 0.118 Uiso 0.33(2) 1 calc R U P A 2
H48F H -0.054990 0.399752 0.913011 0.118 Uiso 0.33(2) 1 calc R U P A 2
C46A C 0.016(4) 0.386(3) 1.031(2) 0.089(9) Uani 0.33(2) 1 d D U P A 2
H46D H -0.021388 0.350043 1.040627 0.133 Uiso 0.33(2) 1 calc R U P A 2
H46E H -0.016971 0.433019 1.024537 0.133 Uiso 0.33(2) 1 calc R U P A 2
H46F H 0.058241 0.369980 1.070365 0.133 Uiso 0.33(2) 1 calc R U P A 2


_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
Sb2 F12 1.879(6) . ?
Sb2 F10 1.887(5) . ?
Sb2 F9 1.853(7) . ?
Sb2 F11 1.871(7) . ?
Sb2 F8 1.882(6) . ?
Sb2 F7 1.879(8) . ?
Sb3 F16 1.879(6) . ?
Sb3 F14 1.868(6) . ?
Sb3 F18 1.859(7) . ?
Sb3 F17 1.872(8) . ?
Sb3 F15 1.864(7) . ?
Sb3 F13 1.870(6) . ?
Sb1 F3 1.841(7) . ?
Sb1 F6 1.880(8) . ?
Sb1 F5 1.860(8) . ?
Sb1 F2 1.860(9) . ?
Sb1 F4 1.847(10) . ?
Sb1 F1 1.812(9) . ?
Sb4 F24 1.851(7) . ?
Sb4 F21 1.856(7) . ?
Sb4 F23 1.862(7) . ?
Sb4 F20 1.874(7) . ?
Sb4 F22 1.856(8) . ?
Sb4 F19 1.841(8) . ?
Cl4 C106 1.769(12) . ?
Cl6 C107 1.763(15) . ?
Cl5 C107 1.775(16) . ?
Cl2 C105 1.759(15) . ?
Cl1 C105 1.762(16) . ?
Cl3 C106 1.742(13) . ?
O7 C96 1.353(12) . ?
O7 C89 1.345(12) . ?
O1 C11 1.336(12) . ?
O1 C18 1.331(12) . ?
O3 C37 1.348(13) . ?
O3 C44 1.362(14) . ?
O5 C63 1.336(12) . ?
O5 C70 1.358(12) . ?
O8 C84 1.226(14) . ?
N12 H12 0.8800 . ?
N12 C90 1.321(13) . ?
N12 C91 1.340(13) . ?
O4 C32 1.203(14) . ?
O6 C58 1.235(14) . ?
N3 H3 0.8800 . ?
N3 C12 1.329(13) . ?
N3 C13 1.355(13) . ?
N8 H8A 0.8800 . ?
N8 C59 1.380(15) . ?
N8 C58 1.371(14) . ?
N9 H9A 0.8800 . ?
N9 C65 1.343(13) . ?
N9 C64 1.318(13) . ?
C87 H87 0.9500 . ?
C87 C86 1.407(15) . ?
C87 C88 1.375(16) . ?
N11 H11 0.8800 . ?
N11 C85 1.367(13) . ?
N11 C84 1.369(14) . ?
O2 C6 1.223(13) . ?
C12 C11 1.413(14) . ?
C12 C7 1.439(14) . ?
C96 C95 1.390(13) . ?
C96 C91 1.426(13) . ?
C86 H86 0.9500 . ?
C86 C85 1.369(15) . ?
C89 C90 1.427(14) . ?
C89 C88 1.390(15) . ?
N5 H5 0.8800 . ?
N5 C33 1.392(15) . ?
N5 C32 1.384(13) . ?
N2 H2 0.8800 . ?
N2 C7 1.381(13) . ?
N2 C6 1.394(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.384(16) . ?
C9 C10 1.374(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.397(15) . ?
C34 C35 1.390(17) . ?
N6 H6 0.8800 . ?
N6 C38 1.319(14) . ?
N6 C39 1.337(14) . ?
C90 C85 1.436(14) . ?
N10 C83 1.336(15) . ?
N10 C79 1.335(15) . ?
C11 C10 1.420(15) . ?
C37 C36 1.410(16) . ?
C37 C38 1.404(16) . ?
C7 C8 1.374(15) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 C101 1.543(15) . ?
C23 C24 1.553(16) . ?
C23 C17 1.524(15) . ?
C23 C26 1.546(16) . ?
C23 C25 1.548(15) . ?
C63 C62 1.394(15) . ?
C63 C64 1.410(15) . ?
C62 H62 0.9500 . ?
C62 C61 1.371(16) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 C101 1.570(15) . ?
N4 C27 1.383(16) . ?
N4 C31 1.341(16) . ?
C18 C13 1.469(14) . ?
C18 C17 1.362(14) . ?
N1 C1 1.322(16) . ?
N1 C5 1.346(14) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(17) . ?
C84 C83 1.491(16) . ?
C59 C60 1.335(16) . ?
C59 C64 1.458(14) . ?
C33 C38 1.434(15) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C75 1.494(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.430(18) . ?
C8 H8 0.9500 . ?
C19 C15 1.535(16) . ?
C19 C20 1.465(18) . ?
C19 C22 1.526(18) . ?
C19 C21 1.561(18) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.591(18) . ?
C10 H10 0.9500 . ?
N7 C57 1.346(16) . ?
N7 C53 1.348(17) . ?
C58 C57 1.473(18) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.568(15) . ?
C15 C16 1.428(16) . ?
C15 C14 1.372(15) . ?
C88 H88 0.9500 . ?
C69 C70 1.389(14) . ?
C69 C75 1.528(16) . ?
C69 C68 1.391(16) . ?
C61 H61 0.9500 . ?
C70 C65 1.395(15) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(19) . ?
C4 C5 1.406(16) . ?
C13 C14 1.388(15) . ?
C75 C76 1.562(15) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C65 C66 1.405(16) . ?
C40 H40 0.9500 . ?
C40 C39 1.420(17) . ?
C40 C41 1.366(19) . ?
C35 H35 0.9500 . ?
C57 C56 1.387(16) . ?
C17 C16 1.358(17) . ?
C83 C82 1.403(15) . ?
C16 H16 0.9500 . ?
C92 H92 0.9500 . ?
C92 C91 1.407(15) . ?
C92 C93 1.351(16) . ?
C3 H3A 0.9500 . ?
C3 C2 1.424(18) . ?
C82 H82 0.9500 . ?
C82 C81 1.361(18) . ?
C43 C44 1.395(15) . ?
C43 C49 1.58(2) . ?
C43 C42 1.39(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.431(17) . ?
C101 C95 1.523(15) . ?
C101 C102 1.523(16) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C49 1.572(18) . ?
C95 C94 1.393(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C80 1.390(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 C31 1.498(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14 0.9500 . ?
C39 C44 1.390(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(16) . ?
C80 H80 0.9500 . ?
C80 C79 1.376(16) . ?
C56 H56 0.9500 . ?
C56 C55 1.37(2) . ?
C6 C5 1.477(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(19) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C93 C94 1.428(17) . ?
C93 C97 1.511(17) . ?
C2 H2A 0.9500 . ?
C49 C51 1.49(2) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C79 H79 0.9500 . ?
C94 H94 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.39(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C71 1.55(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(15) . ?
C67 C71 1.535(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C41 C45 1.53(2) . ?
C31 C30 1.378(17) . ?
C55 H55 0.9500 . ?
C55 C54 1.41(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C71 1.54(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(19) . ?
C30 H30 0.9500 . ?
C30 C29 1.36(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.44(3) . ?
C54 H54 0.9500 . ?
C97 C98 1.58(3) . ?
C97 C100 1.60(3) . ?
C97 C99 1.52(2) . ?
C97 C99A 1.53(2) . ?
C97 C98A 1.56(3) . ?
C97 C108 1.63(3) . ?
C45 C46 1.60(3) . ?
C45 C48 1.56(3) . ?
C45 C47A 1.43(3) . ?
C45 C48A 1.54(3) . ?
C45 C46A 1.64(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.41(2) . ?
C71 C74 1.48(2) . ?
C28 H28 0.9500 . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C105 H10T 0.9900 . ?
C105 H10U 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10J 0.9800 . ?
C100 H10K 0.9800 . ?
C100 H10L 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F12 Sb2 F10 90.8(3) . . ?
F12 Sb2 F8 88.2(3) . . ?
F9 Sb2 F12 178.9(3) . . ?
F9 Sb2 F10 90.3(3) . . ?
F9 Sb2 F11 92.0(3) . . ?
F9 Sb2 F8 90.7(3) . . ?
F9 Sb2 F7 89.1(4) . . ?
F11 Sb2 F12 88.2(3) . . ?
F11 Sb2 F10 89.2(3) . . ?
F11 Sb2 F8 88.8(3) . . ?
F11 Sb2 F7 178.9(4) . . ?
F8 Sb2 F10 177.8(3) . . ?
F7 Sb2 F12 90.8(4) . . ?
F7 Sb2 F10 90.9(3) . . ?
F7 Sb2 F8 91.0(3) . . ?
F14 Sb3 F16 178.9(3) . . ?
F14 Sb3 F17 89.4(3) . . ?
F14 Sb3 F13 89.7(3) . . ?
F18 Sb3 F16 89.4(3) . . ?
F18 Sb3 F14 90.0(3) . . ?
F18 Sb3 F17 178.3(4) . . ?
F18 Sb3 F15 89.6(4) . . ?
F18 Sb3 F13 90.4(4) . . ?
F17 Sb3 F16 91.1(3) . . ?
F15 Sb3 F16 87.6(3) . . ?
F15 Sb3 F14 91.4(3) . . ?
F15 Sb3 F17 88.8(5) . . ?
F15 Sb3 F13 178.9(3) . . ?
F13 Sb3 F16 91.3(3) . . ?
F13 Sb3 F17 91.2(4) . . ?
F3 Sb1 F6 175.2(4) . . ?
F3 Sb1 F5 89.0(4) . . ?
F3 Sb1 F2 91.2(3) . . ?
F3 Sb1 F4 87.5(5) . . ?
F5 Sb1 F6 93.0(4) . . ?
F5 Sb1 F2 178.5(5) . . ?
F2 Sb1 F6 86.6(3) . . ?
F4 Sb1 F6 88.1(5) . . ?
F4 Sb1 F5 91.0(5) . . ?
F4 Sb1 F2 87.5(6) . . ?
F1 Sb1 F3 94.3(6) . . ?
F1 Sb1 F6 90.1(5) . . ?
F1 Sb1 F5 89.9(6) . . ?
F1 Sb1 F2 91.6(7) . . ?
F1 Sb1 F4 177.9(5) . . ?
F24 Sb4 F21 89.6(3) . . ?
F24 Sb4 F23 90.9(3) . . ?
F24 Sb4 F20 177.9(3) . . ?
F24 Sb4 F22 91.4(4) . . ?
F21 Sb4 F23 179.4(4) . . ?
F21 Sb4 F20 92.2(3) . . ?
F23 Sb4 F20 87.3(3) . . ?
F22 Sb4 F21 89.9(4) . . ?
F22 Sb4 F23 90.4(5) . . ?
F22 Sb4 F20 87.5(4) . . ?
F19 Sb4 F24 89.6(4) . . ?
F19 Sb4 F21 91.5(5) . . ?
F19 Sb4 F23 88.2(5) . . ?
F19 Sb4 F20 91.4(4) . . ?
F19 Sb4 F22 178.3(4) . . ?
C89 O7 C96 121.3(8) . . ?
C18 O1 C11 122.6(8) . . ?
C37 O3 C44 118.6(9) . . ?
C63 O5 C70 120.0(8) . . ?
C90 N12 H12 119.8 . . ?
C90 N12 C91 120.4(8) . . ?
C91 N12 H12 119.8 . . ?
C12 N3 H3 119.8 . . ?
C12 N3 C13 120.4(9) . . ?
C13 N3 H3 119.8 . . ?
C59 N8 H8A 115.6 . . ?
C58 N8 H8A 115.6 . . ?
C58 N8 C59 128.7(10) . . ?
C65 N9 H9A 120.6 . . ?
C64 N9 H9A 120.6 . . ?
C64 N9 C65 118.7(9) . . ?
C86 C87 H87 118.5 . . ?
C88 C87 H87 118.5 . . ?
C88 C87 C86 123.0(10) . . ?
C85 N11 H11 115.7 . . ?
C85 N11 C84 128.7(9) . . ?
C84 N11 H11 115.7 . . ?
N3 C12 C11 120.1(9) . . ?
N3 C12 C7 121.3(9) . . ?
C11 C12 C7 118.6(9) . . ?
O7 C96 C95 117.3(9) . . ?
O7 C96 C91 117.8(8) . . ?
C95 C96 C91 124.9(9) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 C87 121.4(10) . . ?
C85 C86 H86 119.3 . . ?
O7 C89 C90 119.1(9) . . ?
O7 C89 C88 117.1(9) . . ?
C88 C89 C90 123.8(9) . . ?
C33 N5 H5 116.9 . . ?
C32 N5 H5 116.9 . . ?
C32 N5 C33 126.3(10) . . ?
C7 N2 H2 117.6 . . ?
C7 N2 C6 124.8(9) . . ?
C6 N2 H2 117.6 . . ?
C8 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C10 C9 C8 124.0(10) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.8(10) . . ?
C38 N6 H6 120.7 . . ?
C38 N6 C39 118.5(10) . . ?
C39 N6 H6 120.7 . . ?
N12 C90 C89 120.2(9) . . ?
N12 C90 C85 122.1(9) . . ?
C89 C90 C85 117.6(9) . . ?
C79 N10 C83 116.7(9) . . ?
O1 C11 C12 120.0(9) . . ?
O1 C11 C10 117.5(9) . . ?
C12 C11 C10 122.5(9) . . ?
O3 C37 C36 117.2(10) . . ?
O3 C37 C38 119.3(10) . . ?
C38 C37 C36 123.5(10) . . ?
N2 C7 C12 114.0(9) . . ?
C8 C7 C12 117.9(9) . . ?
C8 C7 N2 128.1(9) . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
C101 C104 H10C 109.5 . . ?
C17 C23 C24 109.1(9) . . ?
C17 C23 C26 110.2(9) . . ?
C17 C23 C25 110.1(9) . . ?
C26 C23 C24 107.3(10) . . ?
C26 C23 C25 110.1(9) . . ?
C25 C23 C24 109.9(9) . . ?
O5 C63 C62 118.1(10) . . ?
O5 C63 C64 119.3(9) . . ?
C62 C63 C64 122.5(10) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 C63 117.9(11) . . ?
C61 C62 H62 121.0 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
C31 N4 C27 116.7(11) . . ?
O1 C18 C13 116.9(9) . . ?
O1 C18 C17 121.0(10) . . ?
C17 C18 C13 122.1(10) . . ?
C1 N1 C5 117.6(10) . . ?
C37 C36 H36 122.0 . . ?
C35 C36 C37 116.0(11) . . ?
C35 C36 H36 122.0 . . ?
N11 C85 C86 126.0(10) . . ?
N11 C85 C90 115.6(9) . . ?
C86 C85 C90 118.3(9) . . ?
O8 C84 N11 123.4(10) . . ?
O8 C84 C83 122.5(10) . . ?
N11 C84 C83 114.0(10) . . ?
N8 C59 C64 113.8(9) . . ?
C60 C59 N8 127.1(10) . . ?
C60 C59 C64 119.1(10) . . ?
N5 C33 C34 126.9(10) . . ?
N5 C33 C38 115.7(9) . . ?
C34 C33 C38 117.4(10) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
N6 C38 C37 122.1(10) . . ?
N6 C38 C33 119.2(10) . . ?
C37 C38 C33 118.6(10) . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.5(10) . . ?
C61 C60 H60 119.2 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(10) . . ?
C7 C8 H8 119.3 . . ?
C15 C19 C21 109.2(11) . . ?
C20 C19 C15 113.7(10) . . ?
C20 C19 C22 109.1(12) . . ?
C20 C19 C21 108.0(12) . . ?
C22 C19 C15 107.3(11) . . ?
C22 C19 C21 109.5(11) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C9 C10 C11 115.5(10) . . ?
C9 C10 H10 122.3 . . ?
C11 C10 H10 122.3 . . ?
C57 N7 C53 118.2(11) . . ?
O6 C58 N8 122.4(12) . . ?
O6 C58 C57 121.9(11) . . ?
N8 C58 C57 115.7(11) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C16 C15 C19 120.8(10) . . ?
C14 C15 C19 122.6(11) . . ?
C14 C15 C16 116.6(10) . . ?
C87 C88 C89 115.8(10) . . ?
C87 C88 H88 122.1 . . ?
C89 C88 H88 122.1 . . ?
C70 C69 C75 123.9(10) . . ?
C70 C69 C68 113.1(10) . . ?
C68 C69 C75 123.0(10) . . ?
C62 C61 C60 121.1(11) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
O5 C70 C69 116.6(9) . . ?
O5 C70 C65 118.7(9) . . ?
C69 C70 C65 124.7(10) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
N3 C13 C18 119.9(9) . . ?
N3 C13 C14 121.4(10) . . ?
C14 C13 C18 118.6(9) . . ?
C77 C75 C78 109.9(10) . . ?
C77 C75 C69 112.1(9) . . ?
C77 C75 C76 110.0(10) . . ?
C69 C75 C78 108.2(9) . . ?
C69 C75 C76 109.2(10) . . ?
C76 C75 C78 107.2(9) . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C65 C70 121.5(10) . . ?
N9 C65 C66 118.4(10) . . ?
C70 C65 C66 120.1(10) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C41 C40 C39 118.5(15) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.6(11) . . ?
C36 C35 H35 118.7 . . ?
N7 C57 C58 116.1(10) . . ?
N7 C57 C56 122.5(12) . . ?
C56 C57 C58 121.3(12) . . ?
C18 C17 C23 122.0(11) . . ?
C16 C17 C23 123.0(10) . . ?
C16 C17 C18 114.9(10) . . ?
N10 C83 C84 117.7(10) . . ?
N10 C83 C82 123.8(11) . . ?
C82 C83 C84 118.5(11) . . ?
C15 C16 H16 116.5 . . ?
C17 C16 C15 127.0(10) . . ?
C17 C16 H16 116.5 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 H92 119.8 . . ?
C93 C92 C91 120.3(11) . . ?
C4 C3 H3A 120.8 . . ?
C4 C3 C2 118.4(12) . . ?
C2 C3 H3A 120.8 . . ?
C83 C82 H82 121.1 . . ?
C81 C82 C83 117.8(11) . . ?
C81 C82 H82 121.1 . . ?
C44 C43 C49 121.9(12) . . ?
C42 C43 C44 113.5(13) . . ?
C42 C43 C49 124.5(12) . . ?
C69 C68 H68 117.3 . . ?
C69 C68 C67 125.4(10) . . ?
C67 C68 H68 117.3 . . ?
C104 C101 C103 109.4(9) . . ?
C95 C101 C104 109.6(8) . . ?
C95 C101 C103 109.2(10) . . ?
C102 C101 C104 110.0(10) . . ?
C102 C101 C103 108.7(9) . . ?
C102 C101 C95 109.9(9) . . ?
N9 C64 C63 121.5(9) . . ?
N9 C64 C59 120.9(10) . . ?
C63 C64 C59 117.6(9) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
C96 C95 C101 123.2(10) . . ?
C96 C95 C94 112.8(9) . . ?
C94 C95 C101 124.0(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C82 C81 H81 120.3 . . ?
C82 C81 C80 119.5(11) . . ?
C80 C81 H81 120.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C32 N5 125.4(11) . . ?
O4 C32 C31 122.1(10) . . ?
N5 C32 C31 112.5(10) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C14 C13 120.4(10) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N6 C39 C40 118.8(12) . . ?
N6 C39 C44 121.2(10) . . ?
C44 C39 C40 119.9(11) . . ?
N12 C91 C96 120.9(9) . . ?
N12 C91 C92 121.1(9) . . ?
C92 C91 C96 117.9(9) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.6(13) . . ?
C2 C1 H1 117.7 . . ?
C81 C80 H80 120.7 . . ?
C79 C80 C81 118.6(11) . . ?
C79 C80 H80 120.7 . . ?
C57 C56 H56 120.6 . . ?
C55 C56 C57 118.9(13) . . ?
C55 C56 H56 120.6 . . ?
O2 C6 N2 124.7(10) . . ?
O2 C6 C5 123.2(9) . . ?
N2 C6 C5 112.1(9) . . ?
N4 C27 H27 118.6 . . ?
C28 C27 N4 122.7(14) . . ?
C28 C27 H27 118.6 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C92 C93 C94 118.7(11) . . ?
C92 C93 C97 122.7(11) . . ?
C94 C93 C97 118.5(11) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 C3 117.4(12) . . ?
C1 C2 H2A 121.3 . . ?
O3 C44 C43 116.8(12) . . ?
O3 C44 C39 120.0(9) . . ?
C39 C44 C43 123.1(12) . . ?
C43 C49 C50 108.0(13) . . ?
C52 C49 C50 107.6(11) . . ?
C52 C49 C43 109.3(10) . . ?
C51 C49 C50 110.0(11) . . ?
C51 C49 C43 110.1(11) . . ?
C51 C49 C52 111.7(14) . . ?
Cl4 C106 H10P 109.3 . . ?
Cl4 C106 H10Q 109.3 . . ?
Cl3 C106 Cl4 111.5(7) . . ?
Cl3 C106 H10P 109.3 . . ?
Cl3 C106 H10Q 109.3 . . ?
H10P C106 H10Q 108.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C79 C80 123.6(11) . . ?
N10 C79 H79 118.2 . . ?
C80 C79 H79 118.2 . . ?
C95 C94 C93 125.2(10) . . ?
C95 C94 H94 117.4 . . ?
C93 C94 H94 117.4 . . ?
C43 C42 H42 117.0 . . ?
C41 C42 C43 126.0(12) . . ?
C41 C42 H42 117.0 . . ?
N1 C5 C4 123.2(11) . . ?
N1 C5 C6 118.6(10) . . ?
C4 C5 C6 118.1(11) . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
C65 C66 H66 120.8 . . ?
C67 C66 C65 118.5(11) . . ?
C67 C66 H66 120.8 . . ?
C68 C67 C71 120.3(11) . . ?
C66 C67 C68 117.9(10) . . ?
C66 C67 C71 121.8(12) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C41 C42 118.8(13) . . ?
C40 C41 C45 123.2(17) . . ?
C42 C41 C45 117.8(14) . . ?
N4 C31 C32 116.5(10) . . ?
N4 C31 C30 123.2(13) . . ?
C30 C31 C32 120.2(12) . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.6(12) . . ?
C54 C55 H55 120.2 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
N7 C53 H53 118.4 . . ?
N7 C53 C54 123.1(14) . . ?
C54 C53 H53 118.4 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(14) . . ?
C29 C30 H30 120.1 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C55 C54 H54 121.2 . . ?
C53 C54 C55 117.6(13) . . ?
C53 C54 H54 121.2 . . ?
C93 C97 C98 105.6(14) . . ?
C93 C97 C100 113.6(15) . . ?
C93 C97 C99 109.1(15) . . ?
C93 C97 C99A 117.1(16) . . ?
C93 C97 C98A 112.3(17) . . ?
C93 C97 C108 104.5(15) . . ?
C98 C97 C100 110.7(19) . . ?
C99 C97 C98 105.4(18) . . ?
C99 C97 C100 112(2) . . ?
C99A C97 C98A 126(2) . . ?
C99A C97 C108 99(2) . . ?
C98A C97 C108 89(2) . . ?
C41 C45 C46 106.6(16) . . ?
C41 C45 C48 112.8(16) . . ?
C41 C45 C48A 102(2) . . ?
C41 C45 C46A 101(2) . . ?
C47 C45 C41 117(2) . . ?
C47 C45 C46 113(2) . . ?
C47 C45 C48 104(3) . . ?
C48 C45 C46 102(2) . . ?
C47A C45 C41 107(4) . . ?
C47A C45 C48A 150(5) . . ?
C47A C45 C46A 88(5) . . ?
C48A C45 C46A 92(3) . . ?
C30 C29 H29 120.6 . . ?
C30 C29 C28 118.7(13) . . ?
C28 C29 H29 120.6 . . ?
C67 C71 C72 106.7(12) . . ?
C67 C71 C73 109.4(12) . . ?
C73 C71 C72 109.1(13) . . ?
C74 C71 C72 114.2(15) . . ?
C74 C71 C67 111.8(11) . . ?
C74 C71 C73 105.5(14) . . ?
C27 C28 C29 118.9(14) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
Cl6 C107 Cl5 110.2(8) . . ?
Cl6 C107 H10R 109.6 . . ?
Cl6 C107 H10S 109.6 . . ?
Cl5 C107 H10R 109.6 . . ?
Cl5 C107 H10S 109.6 . . ?
H10R C107 H10S 108.1 . . ?
Cl2 C105 Cl1 109.3(8) . . ?
Cl2 C105 H10T 109.8 . . ?
Cl2 C105 H10U 109.8 . . ?
Cl1 C105 H10T 109.8 . . ?
Cl1 C105 H10U 109.8 . . ?
H10T C105 H10U 108.3 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C100 H10J 109.5 . . ?
C97 C100 H10K 109.5 . . ?
C97 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99E 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C108 H10M 109.5 . . ?
C97 C108 H10N 109.5 . . ?
C97 C108 H10O 109.5 . . ?
H10M C108 H10N 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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
O7 C96 C95 C101 0.9(13) . . . . ?
O7 C96 C95 C94 -179.4(8) . . . . ?
O7 C96 C91 N12 -4.3(13) . . . . ?
O7 C96 C91 C92 178.0(8) . . . . ?
O7 C89 C90 N12 -4.0(14) . . . . ?
O7 C89 C90 C85 178.1(9) . . . . ?
O7 C89 C88 C87 -178.8(9) . . . . ?
O1 C11 C10 C9 179.0(9) . . . . ?
O1 C18 C13 N3 3.1(13) . . . . ?
O1 C18 C13 C14 -174.3(9) . . . . ?
O1 C18 C17 C23 0.5(15) . . . . ?
O1 C18 C17 C16 175.7(9) . . . . ?
O3 C37 C36 C35 179.8(10) . . . . ?
O3 C37 C38 N6 2.4(15) . . . . ?
O3 C37 C38 C33 -178.2(9) . . . . ?
O5 C63 C62 C61 177.5(9) . . . . ?
O5 C63 C64 N9 -0.3(14) . . . . ?
O5 C63 C64 C59 178.3(8) . . . . ?
O5 C70 C65 N9 -5.6(14) . . . . ?
O5 C70 C65 C66 172.6(9) . . . . ?
O8 C84 C83 N10 -178.2(10) . . . . ?
O8 C84 C83 C82 1.9(16) . . . . ?
N12 C90 C85 N11 4.5(14) . . . . ?
N12 C90 C85 C86 -176.9(9) . . . . ?
O4 C32 C31 N4 -179.4(10) . . . . ?
O4 C32 C31 C30 -1.9(17) . . . . ?
O6 C58 C57 N7 -179.0(10) . . . . ?
O6 C58 C57 C56 2.0(17) . . . . ?
N3 C12 C11 O1 1.9(15) . . . . ?
N3 C12 C11 C10 -176.7(10) . . . . ?
N3 C12 C7 N2 -2.0(14) . . . . ?
N3 C12 C7 C8 177.3(9) . . . . ?
N3 C13 C14 C15 178.8(10) . . . . ?
N8 C59 C60 C61 178.7(10) . . . . ?
N8 C59 C64 N9 2.6(13) . . . . ?
N8 C59 C64 C63 -176.0(9) . . . . ?
N8 C58 C57 N7 3.0(14) . . . . ?
N8 C58 C57 C56 -176.1(11) . . . . ?
N9 C65 C66 C67 -178.2(10) . . . . ?
C87 C86 C85 N11 178.8(10) . . . . ?
C87 C86 C85 C90 0.3(15) . . . . ?
N11 C84 C83 N10 3.8(14) . . . . ?
N11 C84 C83 C82 -176.1(10) . . . . ?
O2 C6 C5 N1 178.9(10) . . . . ?
O2 C6 C5 C4 -2.0(16) . . . . ?
C12 N3 C13 C18 -0.8(14) . . . . ?
C12 N3 C13 C14 176.5(9) . . . . ?
C12 C11 C10 C9 -2.4(15) . . . . ?
C12 C7 C8 C9 1.5(16) . . . . ?
C96 O7 C89 C90 0.8(13) . . . . ?
C96 O7 C89 C88 -179.4(9) . . . . ?
C96 C95 C94 C93 2.7(15) . . . . ?
C86 C87 C88 C89 0.3(15) . . . . ?
C89 O7 C96 C95 -176.8(9) . . . . ?
C89 O7 C96 C91 3.2(12) . . . . ?
C89 C90 C85 N11 -177.7(9) . . . . ?
C89 C90 C85 C86 1.0(14) . . . . ?
N5 C33 C38 N6 -4.5(14) . . . . ?
N5 C33 C38 C37 176.1(9) . . . . ?
N5 C32 C31 N4 -1.9(14) . . . . ?
N5 C32 C31 C30 175.6(10) . . . . ?
N2 C7 C8 C9 -179.3(10) . . . . ?
N2 C6 C5 N1 -3.1(14) . . . . ?
N2 C6 C5 C4 176.1(10) . . . . ?
C34 C33 C38 N6 177.4(9) . . . . ?
C34 C33 C38 C37 -2.0(15) . . . . ?
N6 C39 C44 O3 3.3(16) . . . . ?
N6 C39 C44 C43 -177.0(10) . . . . ?
C90 N12 C91 C96 1.1(13) . . . . ?
C90 N12 C91 C92 178.8(9) . . . . ?
C90 C89 C88 C87 1.1(15) . . . . ?
N10 C83 C82 C81 -1.7(18) . . . . ?
C11 O1 C18 C13 -3.0(13) . . . . ?
C11 O1 C18 C17 174.8(9) . . . . ?
C11 C12 C7 N2 176.6(9) . . . . ?
C11 C12 C7 C8 -4.1(14) . . . . ?
C37 O3 C44 C43 177.3(9) . . . . ?
C37 O3 C44 C39 -2.9(14) . . . . ?
C37 C36 C35 C34 -1.3(17) . . . . ?
C7 C12 C11 O1 -176.8(9) . . . . ?
C7 C12 C11 C10 4.6(15) . . . . ?
C7 N2 C6 O2 -4.4(17) . . . . ?
C7 N2 C6 C5 177.6(9) . . . . ?
C104 C101 C95 C96 60.1(13) . . . . ?
C104 C101 C95 C94 -119.6(11) . . . . ?
C23 C17 C16 C15 176.9(10) . . . . ?
C63 O5 C70 C69 -176.4(8) . . . . ?
C63 O5 C70 C65 5.5(13) . . . . ?
C63 C62 C61 C60 2.4(17) . . . . ?
C62 C63 C64 N9 176.9(10) . . . . ?
C62 C63 C64 C59 -4.4(15) . . . . ?
C103 C101 C95 C96 179.9(9) . . . . ?
C103 C101 C95 C94 0.3(14) . . . . ?
N4 C27 C28 C29 1(2) . . . . ?
N4 C31 C30 C29 0(2) . . . . ?
C18 O1 C11 C12 0.6(14) . . . . ?
C18 O1 C11 C10 179.2(9) . . . . ?
C18 C13 C14 C15 -3.9(15) . . . . ?
C18 C17 C16 C15 1.8(16) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C36 C37 C38 N6 -176.9(10) . . . . ?
C36 C37 C38 C33 2.4(16) . . . . ?
C85 N11 C84 O8 4.0(17) . . . . ?
C85 N11 C84 C83 -178.0(9) . . . . ?
C84 N11 C85 C86 -0.8(17) . . . . ?
C84 N11 C85 C90 177.8(9) . . . . ?
C84 C83 C82 C81 178.2(10) . . . . ?
C59 N8 C58 O6 -0.1(17) . . . . ?
C59 N8 C58 C57 178.0(10) . . . . ?
C59 C60 C61 C62 -0.5(18) . . . . ?
C33 N5 C32 O4 1.3(16) . . . . ?
C33 N5 C32 C31 -176.2(9) . . . . ?
C33 C34 C35 C36 1.7(18) . . . . ?
C38 N6 C39 C40 178.9(10) . . . . ?
C38 N6 C39 C44 -0.7(15) . . . . ?
C38 C37 C36 C35 -0.8(17) . . . . ?
C60 C59 C64 N9 -175.2(10) . . . . ?
C60 C59 C64 C63 6.2(14) . . . . ?
C8 C9 C10 C11 -0.4(17) . . . . ?
C19 C15 C16 C17 -176.8(11) . . . . ?
C19 C15 C14 C13 178.1(10) . . . . ?
C10 C9 C8 C7 0.8(18) . . . . ?
N7 C57 C56 C55 -2(2) . . . . ?
N7 C53 C54 C55 2(2) . . . . ?
C58 N8 C59 C60 -1.3(18) . . . . ?
C58 N8 C59 C64 -178.9(9) . . . . ?
C58 C57 C56 C55 177.3(12) . . . . ?
C88 C87 C86 C85 -1.0(16) . . . . ?
C88 C89 C90 N12 176.1(9) . . . . ?
C88 C89 C90 C85 -1.7(15) . . . . ?
C69 C70 C65 N9 176.5(9) . . . . ?
C69 C70 C65 C66 -5.3(15) . . . . ?
C69 C68 C67 C66 -5.0(17) . . . . ?
C69 C68 C67 C71 172.5(11) . . . . ?
C70 O5 C63 C62 179.9(9) . . . . ?
C70 O5 C63 C64 -2.8(13) . . . . ?
C70 C69 C75 C77 56.1(13) . . . . ?
C70 C69 C75 C78 -65.3(13) . . . . ?
C70 C69 C75 C76 178.3(10) . . . . ?
C70 C69 C68 C67 3.4(15) . . . . ?
C70 C65 C66 C67 3.5(15) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
C13 N3 C12 C11 -1.7(14) . . . . ?
C13 N3 C12 C7 177.0(9) . . . . ?
C13 C18 C17 C23 178.1(9) . . . . ?
C13 C18 C17 C16 -6.7(14) . . . . ?
C75 C69 C70 O5 4.3(14) . . . . ?
C75 C69 C70 C65 -177.8(9) . . . . ?
C75 C69 C68 C67 -177.0(10) . . . . ?
C24 C23 C17 C18 -59.1(13) . . . . ?
C24 C23 C17 C16 126.1(11) . . . . ?
C65 N9 C64 C63 0.3(14) . . . . ?
C65 N9 C64 C59 -178.2(9) . . . . ?
C65 C66 C67 C68 1.2(16) . . . . ?
C65 C66 C67 C71 -176.2(11) . . . . ?
C40 C39 C44 O3 -176.3(10) . . . . ?
C40 C39 C44 C43 3.4(17) . . . . ?
C40 C41 C45 C47 -124(3) . . . . ?
C40 C41 C45 C46 108(2) . . . . ?
C40 C41 C45 C48 -3(2) . . . . ?
C40 C41 C45 C47A -111(5) . . . . ?
C40 C41 C45 C48A 63(3) . . . . ?
C40 C41 C45 C46A 158(3) . . . . ?
C35 C34 C33 N5 -177.8(10) . . . . ?
C35 C34 C33 C38 0.0(16) . . . . ?
C57 N7 C53 C54 -3(2) . . . . ?
C57 C56 C55 C54 0(2) . . . . ?
C17 C18 C13 N3 -174.6(9) . . . . ?
C17 C18 C13 C14 8.0(15) . . . . ?
C83 N10 C79 C80 -2.7(18) . . . . ?
C83 C82 C81 C80 0.7(18) . . . . ?
C16 C15 C14 C13 -0.7(16) . . . . ?
C92 C93 C94 C95 -4.6(18) . . . . ?
C92 C93 C97 C98 126.9(16) . . . . ?
C92 C93 C97 C100 5(2) . . . . ?
C92 C93 C97 C99 -120.2(18) . . . . ?
C92 C93 C97 C99A -163(2) . . . . ?
C92 C93 C97 C98A 40(3) . . . . ?
C92 C93 C97 C108 -54.8(19) . . . . ?
C3 C4 C5 N1 4.6(18) . . . . ?
C3 C4 C5 C6 -174.5(11) . . . . ?
C82 C81 C80 C79 -0.8(19) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C43 C42 C41 C45 -175.6(13) . . . . ?
C68 C69 C70 O5 -176.2(8) . . . . ?
C68 C69 C70 C65 1.7(14) . . . . ?
C68 C69 C75 C77 -123.4(11) . . . . ?
C68 C69 C75 C78 115.2(11) . . . . ?
C68 C69 C75 C76 -1.2(14) . . . . ?
C68 C67 C71 C72 74.8(16) . . . . ?
C68 C67 C71 C73 -43.1(16) . . . . ?
C68 C67 C71 C74 -159.6(14) . . . . ?
C101 C95 C94 C93 -177.6(10) . . . . ?
C64 N9 C65 C70 2.6(14) . . . . ?
C64 N9 C65 C66 -175.6(9) . . . . ?
C64 C63 C62 C61 0.2(16) . . . . ?
C64 C59 C60 C61 -3.9(17) . . . . ?
C95 C96 C91 N12 175.8(9) . . . . ?
C95 C96 C91 C92 -2.0(14) . . . . ?
C20 C19 C15 C16 173.2(12) . . . . ?
C20 C19 C15 C14 -5.6(18) . . . . ?
C81 C80 C79 N10 2(2) . . . . ?
C26 C23 C17 C18 58.5(14) . . . . ?
C26 C23 C17 C16 -116.3(12) . . . . ?
C22 C19 C15 C16 -66.1(14) . . . . ?
C22 C19 C15 C14 115.2(12) . . . . ?
C32 N5 C33 C34 -4.3(17) . . . . ?
C32 N5 C33 C38 177.8(9) . . . . ?
C32 C31 C30 C29 -177.3(11) . . . . ?
C21 C19 C15 C16 52.5(15) . . . . ?
C21 C19 C15 C14 -126.2(12) . . . . ?
C14 C15 C16 C17 2.0(17) . . . . ?
C39 N6 C38 C37 -2.1(15) . . . . ?
C39 N6 C38 C33 178.5(9) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C39 C40 C41 C45 175.2(13) . . . . ?
C91 N12 C90 C89 3.0(14) . . . . ?
C91 N12 C90 C85 -179.3(9) . . . . ?
C91 C96 C95 C101 -179.1(9) . . . . ?
C91 C96 C95 C94 0.6(14) . . . . ?
C91 C92 C93 C94 2.9(17) . . . . ?
C91 C92 C93 C97 -177.3(11) . . . . ?
C1 N1 C5 C4 -4.3(18) . . . . ?
C1 N1 C5 C6 174.8(11) . . . . ?
C56 C55 C54 C53 0(2) . . . . ?
C6 N2 C7 C12 -179.5(9) . . . . ?
C6 N2 C7 C8 1.3(17) . . . . ?
C27 N4 C31 C32 178.3(10) . . . . ?
C27 N4 C31 C30 0.9(17) . . . . ?
C102 C101 C95 C96 -60.9(13) . . . . ?
C102 C101 C95 C94 119.4(11) . . . . ?
C93 C92 C91 N12 -177.6(10) . . . . ?
C93 C92 C91 C96 0.1(15) . . . . ?
C44 O3 C37 C36 179.6(9) . . . . ?
C44 O3 C37 C38 0.2(14) . . . . ?
C44 C43 C49 C50 -178.5(10) . . . . ?
C44 C43 C49 C52 64.7(14) . . . . ?
C44 C43 C49 C51 -58.4(15) . . . . ?
C44 C43 C42 C41 1.9(19) . . . . ?
C49 C43 C44 O3 -3.3(15) . . . . ?
C49 C43 C44 C39 177.0(10) . . . . ?
C49 C43 C42 C41 -178.3(12) . . . . ?
C25 C23 C17 C18 -179.8(10) . . . . ?
C25 C23 C17 C16 5.4(15) . . . . ?
C79 N10 C83 C84 -177.2(10) . . . . ?
C79 N10 C83 C82 2.7(17) . . . . ?
C94 C93 C97 C98 -53.2(17) . . . . ?
C94 C93 C97 C100 -174.7(18) . . . . ?
C94 C93 C97 C99 60(2) . . . . ?
C94 C93 C97 C99A 16(2) . . . . ?
C94 C93 C97 C98A -140(2) . . . . ?
C94 C93 C97 C108 125.0(16) . . . . ?
C42 C43 C44 O3 176.5(9) . . . . ?
C42 C43 C44 C39 -3.2(16) . . . . ?
C42 C43 C49 C50 1.8(16) . . . . ?
C42 C43 C49 C52 -115.0(13) . . . . ?
C42 C43 C49 C51 121.9(13) . . . . ?
C42 C41 C45 C47 51(3) . . . . ?
C42 C41 C45 C46 -78(2) . . . . ?
C42 C41 C45 C48 171.9(18) . . . . ?
C42 C41 C45 C47A 64(6) . . . . ?
C42 C41 C45 C48A -122(3) . . . . ?
C42 C41 C45 C46A -27(3) . . . . ?
C5 N1 C1 C2 3(2) . . . . ?
C5 C4 C3 C2 -3.2(18) . . . . ?
C66 C67 C71 C72 -107.9(15) . . . . ?
C66 C67 C71 C73 134.2(13) . . . . ?
C66 C67 C71 C74 18(2) . . . . ?
C41 C40 C39 N6 178.4(11) . . . . ?
C41 C40 C39 C44 -1.9(18) . . . . ?
C31 N4 C27 C28 -1.2(19) . . . . ?
C31 C30 C29 C28 -1(2) . . . . ?
C53 N7 C57 C58 -175.9(10) . . . . ?
C53 N7 C57 C56 3.2(17) . . . . ?
C30 C29 C28 C27 0(2) . . . . ?
C97 C93 C94 C95 175.6(11) . . . . ?

_olex2_date_sample_completion    2023-11-07
_olex2_date_sample_data_collection 2023-11-07
_olex2_date_sample_submission    2023-11-04
_olex2_exptl_crystal_mounting_method 'with oil'
_olex2_submission_original_sample_id L*
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7013(17)
2 0.2987(17)
