# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_vs129_needles
_database_code_depnum_ccdc_archive 'CCDC 2368211'
loop_
_audit_author_name
_audit_author_address
'Varinder Singh and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'heterobimetallic cryptate with solvent of crystallisation'
_chemical_name_systematic        '[Zn(II)Cu(I)Li](BF4)3 0.5MeCN 0.5H2O'
_chemical_formula_moiety         '2(C30 H36 Cu N14 Zn), 6(B F4), H2 O, C2 H3 N'
_chemical_formula_sum            'C62 H77 B6 Cu2 F24 N29 O Zn2'
_chemical_formula_weight         2023.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNZnCu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.44760(10)
_cell_length_b                   26.5877(2)
_cell_length_c                   24.0965(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.2500(10)
_cell_angle_gamma                90
_cell_volume                     7927.41(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32562
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.7270
_cell_measurement_theta_min      3.9010
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.821
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.884
_diffrn_reflns_theta_min         3.691
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.63    --  -42.17 125.00 120.00   81
  2  ω   -116.00 -18.00   1.00    1.63    --  -42.17 -38.00 -90.00   98
  3  ω     27.00  98.00   1.00    1.63    --   42.17-125.00-180.00   71
  4  ω      6.00  83.00   1.00    1.63    --   42.17 -99.00 150.00   77
  5  ω    103.00 178.00   1.00   25.00    --  104.32  77.00-120.00   75
  6  ω     28.00 137.00   1.00   25.00    --  104.32 -77.00 -60.00  109
  7  ω    103.00 178.00   1.00   25.00    --  104.32  77.00 -60.00   75
  8  ω     97.00 178.00   1.00   25.00    --  104.32 125.00  30.00   81
  9  ω    103.00 178.00   1.00   25.00    --  104.32  77.00-150.00   75
 10  ω     31.00 112.00   1.00   25.00    --  104.32-125.00-120.00   81
 11  ω     75.00 177.00   1.00   25.00    --  104.32  61.00  30.00  102
 12  ω   -115.00 -14.00   1.00    1.63    --  -42.17 -57.00-150.00  101
 13  ω   -116.00 -18.00   1.00    1.63    --  -42.17 -38.00 120.00   98
 14  ω   -115.00 -14.00   1.00    1.63    --  -42.17 -57.00  30.00  101
 15  ω     75.00 177.00   1.00   25.00    --  104.32  61.00-180.00  102
 16  ω     78.00 177.00   1.00   25.00    --  104.32  45.00  90.00   99
 17  ω     76.00 178.00   1.00   25.00    --  104.32  30.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0334954000
_diffrn_orient_matrix_UB_12      -0.0548038000
_diffrn_orient_matrix_UB_13      0.0096657000
_diffrn_orient_matrix_UB_21      0.0748977000
_diffrn_orient_matrix_UB_22      -0.0010678000
_diffrn_orient_matrix_UB_23      0.0552561000
_diffrn_orient_matrix_UB_31      -0.0936892000
_diffrn_orient_matrix_UB_32      0.0187603000
_diffrn_orient_matrix_UB_33      0.0314381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14237
_reflns_number_total             15528
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         15528
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.150
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+48.0666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          
"two cryptates (and 6 BF4, 1 H2O and 1 MeCN) in asymmetric unit, both 'end for end' disordered."
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained planarity
 N400, N300, C640, C700, C6, C5
 with sigma of 0.1
 C240, N700, N800, C270, C26, C25
 with sigma of 0.1
 N700, N800, C270, C26, C25, C240
 with sigma of 0.09
 C15, C16, C170, C140, N120, N110
 with sigma of 0.09
 C5, C6, C700, C640, N300, N400
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C34) = Uiso(C340)
Uiso(C370) = Uiso(C37)
Uiso(C540) = Uiso(C54)
Uiso(C570) = Uiso(C57)
Uiso(C44) = Uiso(C440)
Uiso(C47) = Uiso(C470)
Uiso(C27) = Uiso(C270)
Uiso(C24) = Uiso(C240)
Uiso(C640) = Uiso(C4)
Uiso(C700) = Uiso(C7)
Uiso(C17) = Uiso(C170)
Uiso(C14) = Uiso(C140)
4. Others
 Fixed Sof: Zn01(0.85) Cu02(0.85) N11(0.85) C14(0.85) H15(0.85) H15A(0.15)
 H16(0.85) H16A(0.15) C17(0.85) N12(0.85) H8B(0.15) H8A(0.85) H13(0.85)
 H13A(0.15) N8(0.85) C27(0.85) H26(0.85) H26A(0.15) H25(0.85) H25A(0.15)
 C24(0.85) N7(0.85) H28(0.85) H28A(0.15) C700(0.15) H18(0.85) H18A(0.15)
 H3A(0.85) H3B(0.15) N4(0.85) C7(0.85) H6B(0.15) H6A(0.85) H5A(0.85) H5B(0.15)
 C4(0.85) N3(0.85) H23(0.85) H23A(0.15) C640(0.15) Zn03(0.45) Zn04(0.55)
 Cu1(0.45) Cu3(0.55) N250(0.45) N22(0.55) N21(0.55) C44(0.55) H45(0.55)
 H45A(0.45) H46(0.55) H46A(0.45) C47(0.55) N220(0.45) N210(0.45) N260(0.45)
 N170(0.45) N180(0.45) N25(0.55) N26(0.55) C57(0.55) H56(0.55) H56A(0.45)
 H55(0.55) H55A(0.45) C54(0.55) C540(0.45) H58(0.55) H58A(0.45) H53(0.55)
 H53A(0.45) C570(0.45) H43(0.55) H43A(0.45) H33A(0.45) H33(0.55) H48(0.55)
 H48A(0.45) H38A(0.45) H38(0.55) C370(0.45) F63A(0.6) F64A(0.6) F34B(0.4)
 F32B(0.4) F33B(0.4) F34A(0.6) F63B(0.4) F64B(0.4) F32A(0.6) Zn1(0.15)
 Cu2(0.15) N400(0.15) N110(0.15) N300(0.15) N800(0.15) N700(0.15) N120(0.15)
 C340(0.45) C37(0.55) N18(0.55) N17(0.55) C34(0.55) H35A(0.45) H35(0.55)
 H36A(0.45) H36(0.55) C440(0.45) C470(0.45) C270(0.15) C240(0.15) C170(0.15)
 C140(0.15) F33A(0.6)
5.a Free rotating group:
 O1(H1C,H1D)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C9(H9A,H9B), C1(H1A,H1B), C19(H19A,H19B),
 C21(H21A,H21B), C20(H20A,H20B), C29(H29A,H29B), C10(H10A,H10B), C30(H30A,H30B),
  C2(H2A,H2B), C11(H11A,H11B), C60(H60A,H60B), C59(H59A,H59B), C39(H39A,H39B),
 C49(H49A,H49B), C40(H40A,H40B), C42(H42A,H42B), C32(H32A,H32B), C51(H51A,H51B),
  C52(H52A,H52B), C41(H41A,H41B), C31(H31A,H31B), C50(H50A,H50B)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C15(H15A), C16(H16), C16(H16A), C8(H8B), C8(H8A), C13(H13),
 C13(H13A), C26(H26), C26(H26A), C25(H25), C25(H25A), C28(H28), C28(H28A),
 C18(H18), C18(H18A), C3(H3A), C3(H3B), C6(H6B), C6(H6A), C5(H5A), C5(H5B),
 C23(H23), C23(H23A), C45(H45), C45(H45A), C46(H46), C46(H46A), C56(H56),
 C56(H56A), C55(H55), C55(H55A), C58(H58), C58(H58A), C53(H53), C53(H53A),
 C43(H43), C43(H43A), C33(H33A), C33(H33), C48(H48), C48(H48A), C38(H38A),
 C38(H38), C35(H35A), C35(H35), C36(H36A), C36(H36)
5.d Fitted hexagon refined as free rotating group:
 N11(C14,C15,C16,C17,N12), N8(C27,C26,C25,C24,N7), N4(C7,C6,C5,C4,N3), N22(N21,
 C44,C45,C46,C47), N25(N26,C57,C56,C55,C54), C37(N18,N17,C34,C35,C36)
5.e Idealised Me refined as rotating group:
 C033(H03A,H03B,H03C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.92149(13) 0.67263(7) 0.60431(6) 0.0195(3) Uani 0.85 1 d . . P A 1
Cu02 Cu 0.72916(12) 0.76009(5) 0.75382(6) 0.0205(3) Uani 0.85 1 d . . P B 1
N6 N 0.8618(3) 0.76880(15) 0.80921(16) 0.0222(8) Uani 1 1 d . . . . .
N5 N 0.8073(3) 0.64241(15) 0.54203(16) 0.0243(8) Uani 1 1 d . . . . .
N10 N 0.6322(3) 0.70168(16) 0.77031(16) 0.0257(8) Uani 1 1 d . . . . .
N9 N 1.0110(3) 0.72206(15) 0.55660(16) 0.0244(8) Uani 1 1 d . . . . .
N13 N 1.0334(3) 0.61392(15) 0.63218(16) 0.0243(8) Uani 1 1 d . . . . .
N1 N 0.6456(3) 0.79442(16) 0.82660(17) 0.0279(9) Uani 1 1 d . . . . .
N2 N 0.6735(3) 0.82236(16) 0.71500(18) 0.0281(9) Uani 1 1 d . . . . .
N14 N 1.0170(3) 0.62290(16) 0.51578(17) 0.0271(9) Uani 1 1 d . . . . .
N11 N 0.7681(2) 0.65541(10) 0.70055(12) 0.0195(9) Uani 0.85 1 d G . P A 1
C14 C 0.7385(2) 0.63239(13) 0.74840(13) 0.0270(14) Uiso 0.85 1 d G . P A 1
C15 C 0.7987(3) 0.59228(13) 0.77215(12) 0.0352(12) Uani 1 1 d G . . . .
H15 H 0.778494 0.576545 0.804860 0.042 Uiso 0.85 1 calc R U P A 1
H15A H 0.766634 0.574356 0.800221 0.042 Uiso 0.15 1 calc R U P A 2
C16 C 0.8884(3) 0.57519(11) 0.74804(13) 0.0334(11) Uani 1 1 d G . . . .
H16 H 0.929514 0.547778 0.764273 0.040 Uiso 0.85 1 calc R U P A 1
H16A H 0.920918 0.543204 0.755342 0.040 Uiso 0.15 1 calc R U P A 2
C17 C 0.9179(2) 0.59821(12) 0.70018(13) 0.0230(12) Uiso 0.85 1 d G . P A 1
N12 N 0.8578(2) 0.63832(11) 0.67644(11) 0.0200(9) Uani 0.85 1 d G . P A 1
C8 C 0.7227(4) 0.6672(2) 0.5267(2) 0.0292(11) Uani 1 1 d . . . . .
H8B H 0.686522 0.661850 0.490430 0.035 Uiso 0.15 1 calc R U P C 2
H8A H 0.672515 0.654781 0.497403 0.035 Uiso 0.85 1 calc R U P D 1
C13 C 0.6518(4) 0.6549(2) 0.7727(2) 0.0294(11) Uani 1 1 d . . . . .
H13 H 0.606155 0.633970 0.791837 0.035 Uiso 0.85 1 calc R U P A 1
H13A H 0.600458 0.632611 0.785722 0.035 Uiso 0.15 1 calc R U P A 2
N8 N 0.9849(2) 0.73085(9) 0.66163(11) 0.0190(9) Uani 0.85 1 d G . P A 1
C27 C 1.0463(3) 0.76768(12) 0.63894(9) 0.0221(11) Uiso 0.85 1 d G . P A 1
C26 C 1.0838(2) 0.80875(10) 0.67110(12) 0.0254(10) Uani 1 1 d G . . . .
H26 H 1.125741 0.833924 0.655593 0.030 Uiso 0.85 1 calc R U P A 1
H26A H 1.144307 0.824396 0.657444 0.030 Uiso 0.15 1 calc R U P A 2
C25 C 1.0599(3) 0.81300(10) 0.72593(12) 0.0248(10) Uani 1 1 d G . . . .
H25 H 1.085592 0.841068 0.747903 0.030 Uiso 0.85 1 calc R U P A 1
H25A H 1.100836 0.833314 0.752944 0.030 Uiso 0.15 1 calc R U P A 2
C24 C 0.9986(3) 0.77617(11) 0.74861(9) 0.0211(11) Uiso 0.85 1 d G . P A 1
N7 N 0.9610(2) 0.73510(10) 0.71646(11) 0.0193(9) Uani 0.85 1 d G . P A 1
C28 C 1.0540(4) 0.7602(2) 0.5811(2) 0.0300(11) Uani 1 1 d . . . . .
H28 H 1.091570 0.783928 0.560854 0.036 Uiso 0.85 1 calc R U P A 1
H28A H 1.110522 0.777372 0.565409 0.036 Uiso 0.15 1 calc R U P A 2
C700 C 0.6734(19) 0.7085(11) 0.5681(13) 0.0239(11) Uiso 0.15 1 d . . P A 2
C18 C 1.0115(4) 0.58795(19) 0.6738(2) 0.0266(10) Uani 1 1 d . . . . .
H18 H 1.058393 0.561431 0.687288 0.032 Uiso 0.85 1 calc R U P A 1
H18A H 1.046618 0.556628 0.681616 0.032 Uiso 0.15 1 calc R U P A 2
C12 C 0.5391(4) 0.7196(2) 0.7970(2) 0.0286(10) Uani 1 1 d . . . . .
H12A H 0.499688 0.690679 0.810883 0.034 Uiso 1 1 calc R U . . .
H12B H 0.489029 0.738218 0.769606 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8308(4) 0.7725(2) 0.8660(2) 0.0292(11) Uani 1 1 d . . . . .
H22A H 0.893133 0.784494 0.891572 0.035 Uiso 1 1 calc R U . . .
H22B H 0.810030 0.738827 0.878779 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8281(4) 0.5969(2) 0.5110(2) 0.0309(11) Uani 1 1 d . . . . .
H9A H 0.763613 0.588332 0.484944 0.037 Uiso 1 1 calc R U . . .
H9B H 0.843186 0.568433 0.537183 0.037 Uiso 1 1 calc R U . . .
C1 C 0.5844(4) 0.8368(2) 0.7994(2) 0.0306(11) Uani 1 1 d . . . . .
H1A H 0.571515 0.862345 0.827824 0.037 Uiso 1 1 calc R U . . .
H1B H 0.513232 0.824608 0.782235 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6482(4) 0.8306(2) 0.6630(2) 0.0319(11) Uani 1 1 d . . . . .
H3A H 0.614131 0.861531 0.651998 0.038 Uiso 0.85 1 calc R U P E 1
H3B H 0.628599 0.862784 0.648080 0.038 Uiso 0.15 1 calc R U P F 2
N4 N 0.7772(2) 0.72488(11) 0.59812(13) 0.0220(9) Uani 0.85 1 d G . P A 1
C7 C 0.7018(3) 0.71347(11) 0.55299(12) 0.0239(11) Uiso 0.85 1 d G . P A 1
C6 C 0.6099(2) 0.74304(13) 0.54172(12) 0.0318(11) Uani 1 1 d G . . . .
H6B H 0.579273 0.740082 0.504005 0.038 Uiso 0.15 1 calc R U P A 2
H6A H 0.558455 0.735237 0.510879 0.038 Uiso 0.85 1 calc R U P A 1
C5 C 0.5934(2) 0.78402(12) 0.57559(14) 0.0313(11) Uani 1 1 d G . . . .
H5A H 0.530609 0.804226 0.567890 0.038 Uiso 0.85 1 calc R U P A 1
H5B H 0.546021 0.811218 0.565078 0.038 Uiso 0.15 1 calc R U P A 2
C4 C 0.6687(3) 0.79543(11) 0.62072(13) 0.0265(13) Uiso 0.85 1 d G . P A 1
N3 N 0.7606(2) 0.76586(12) 0.63199(11) 0.0222(9) Uani 0.85 1 d G U P A 1
C19 C 1.1239(4) 0.5989(2) 0.6030(2) 0.0323(11) Uani 1 1 d . . . . .
H19A H 1.163215 0.570831 0.623081 0.039 Uiso 1 1 calc R U . . .
H19B H 1.174584 0.627470 0.601473 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7361(4) 0.8088(2) 0.8675(2) 0.0325(12) Uani 1 1 d . . . . .
H21A H 0.712065 0.808810 0.905353 0.039 Uiso 1 1 calc R U . . .
H21B H 0.759809 0.843325 0.859352 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9580(4) 0.77970(18) 0.80165(19) 0.0235(9) Uani 1 1 d . . . . .
H23 H 1.005620 0.790758 0.832759 0.028 Uiso 0.85 1 calc R U P A 1
H23A H 1.013936 0.783188 0.831546 0.028 Uiso 0.15 1 calc R U P A 2
C640 C 0.653(2) 0.7800(14) 0.6248(14) 0.0265(13) Uiso 0.15 1 d . . P A 2
C20 C 1.0817(4) 0.5823(2) 0.5433(2) 0.0316(11) Uani 1 1 d . . . . .
H20A H 1.143321 0.574414 0.522028 0.038 Uiso 1 1 calc R U . . .
H20B H 1.037040 0.551601 0.544748 0.038 Uiso 1 1 calc R U . . .
C29 C 1.0277(4) 0.7129(2) 0.4984(2) 0.0287(11) Uani 1 1 d . . . . .
H29A H 1.074217 0.739695 0.485330 0.034 Uiso 1 1 calc R U . . .
H29B H 0.957343 0.713938 0.474891 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9241(4) 0.6055(2) 0.4786(2) 0.0301(11) Uani 1 1 d . . . . .
H10A H 0.942653 0.573833 0.460339 0.036 Uiso 1 1 calc R U . . .
H10B H 0.905266 0.630964 0.449122 0.036 Uiso 1 1 calc R U . . .
C30 C 1.0805(4) 0.6622(2) 0.4922(2) 0.0308(11) Uani 1 1 d . . . . .
H30A H 1.085368 0.655193 0.452205 0.037 Uiso 1 1 calc R U . . .
H30B H 1.154633 0.662562 0.511761 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6453(4) 0.8608(2) 0.7546(2) 0.0317(11) Uani 1 1 d . . . . .
H2A H 0.599640 0.886937 0.734566 0.038 Uiso 1 1 calc R U . . .
H2B H 0.711882 0.877106 0.772324 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5792(4) 0.7542(2) 0.8458(2) 0.0305(11) Uani 1 1 d . . . . .
H11A H 0.516551 0.768899 0.862041 0.037 Uiso 1 1 calc R U . . .
H11B H 0.622039 0.734504 0.875187 0.037 Uiso 1 1 calc R U . . .
Zn03 Zn 0.4359(2) 0.51623(10) 0.71240(10) 0.0205(5) Uani 0.45 1 d . . P G 2
Zn04 Zn 0.27821(16) 0.58298(7) 0.85078(8) 0.0257(4) Uani 0.55 1 d . . P G 1
Cu1 Cu 0.2613(2) 0.59115(10) 0.87087(10) 0.0250(5) Uani 0.45 1 d . . P G 2
Cu3 Cu 0.4554(2) 0.50842(9) 0.69498(9) 0.0237(5) Uani 0.55 1 d . . P G 1
N27 N 0.5308(3) 0.56743(15) 0.66852(16) 0.0229(8) Uani 1 1 d . . . . .
N23 N 0.5335(3) 0.44959(15) 0.73178(17) 0.0241(8) Uani 1 1 d . . . . .
N19 N 0.3186(3) 0.48773(16) 0.64786(17) 0.0268(9) Uani 1 1 d . . . . .
N16 N 0.2267(4) 0.52958(17) 0.90954(18) 0.0315(9) Uani 1 1 d . . . . .
N24 N 0.1467(3) 0.63262(16) 0.82824(17) 0.0266(9) Uani 1 1 d . . . . .
N28 N 0.5266(3) 0.47252(15) 0.61621(16) 0.0250(8) Uani 1 1 d . . . . .
N15 N 0.1881(4) 0.62967(18) 0.94534(18) 0.0335(10) Uani 1 1 d . . . . .
N20 N 0.3922(3) 0.62567(16) 0.90579(17) 0.0290(9) Uani 1 1 d . . . . .
N250 N 0.2718(7) 0.5986(3) 0.7452(4) 0.0204(17) Uani 0.45 1 d . . P G 2
N22 N 0.4541(3) 0.50509(19) 0.81232(17) 0.0273(16) Uani 0.55 1 d G . P G 1
N21 N 0.4324(3) 0.54584(18) 0.8455(2) 0.0333(18) Uani 0.55 1 d G . P G 1
C44 C 0.5037(4) 0.55815(16) 0.89197(19) 0.0270(15) Uiso 0.55 1 d G . P G 1
C45 C 0.5966(3) 0.52972(16) 0.90528(15) 0.0422(14) Uani 1 1 d G . . . .
H45 H 0.645336 0.538137 0.937045 0.051 Uiso 0.55 1 calc R U P G 1
H45A H 0.627908 0.532208 0.942938 0.051 Uiso 0.45 1 calc R U P G 2
C46 C 0.6183(3) 0.48897(15) 0.87212(17) 0.0378(13) Uani 1 1 d G . . . .
H46 H 0.681839 0.469542 0.881215 0.045 Uiso 0.55 1 calc R U P G 1
H46A H 0.665175 0.462157 0.884740 0.045 Uiso 0.45 1 calc R U P G 2
C47 C 0.5471(4) 0.47666(16) 0.82564(18) 0.0239(14) Uiso 0.55 1 d G . P G 1
N220 N 0.5177(6) 0.5301(3) 0.7961(3) 0.0192(16) Uani 0.45 1 d . . P G 2
N210 N 0.4932(6) 0.5697(3) 0.8265(4) 0.0214(17) Uani 0.45 1 d . . P G 2
N260 N 0.3545(6) 0.5897(3) 0.7164(3) 0.0158(15) Uani 0.45 1 d . . P G 2
N170 N 0.2956(6) 0.4937(3) 0.8110(3) 0.0207(17) Uani 0.45 1 d . . P G 2
N180 N 0.3042(7) 0.4856(3) 0.7571(3) 0.0195(17) Uani 0.45 1 d . . P G 2
N25 N 0.3145(4) 0.61717(18) 0.77426(17) 0.0277(16) Uani 0.55 1 d G . P G 1
N26 N 0.4016(4) 0.60530(16) 0.7452(2) 0.0258(16) Uani 0.55 1 d G . P G 1
C57 C 0.4198(3) 0.63267(17) 0.69795(19) 0.0180(12) Uiso 0.55 1 d G . P G 1
C56 C 0.3510(3) 0.67190(15) 0.67982(15) 0.0360(12) Uani 1 1 d G . . . .
H56 H 0.363455 0.690607 0.647548 0.043 Uiso 0.55 1 calc R U P G 1
H56A H 0.377015 0.694739 0.654069 0.043 Uiso 0.45 1 calc R U P G 2
C55 C 0.2639(3) 0.68377(14) 0.70891(17) 0.0379(13) Uani 1 1 d G . . . .
H55 H 0.216810 0.710589 0.696516 0.046 Uiso 0.55 1 calc R U P G 1
H55A H 0.227111 0.715106 0.705147 0.046 Uiso 0.45 1 calc R U P G 2
C54 C 0.2456(3) 0.65641(17) 0.75613(18) 0.0191(13) Uiso 0.55 1 d G . P G 1
C60 C 0.5842(4) 0.51414(19) 0.59321(19) 0.0267(10) Uani 1 1 d . . . . .
H60A H 0.535791 0.531188 0.563725 0.032 Uiso 1 1 calc R U . . .
H60B H 0.647170 0.500921 0.576012 0.032 Uiso 1 1 calc R U . . .
C59 C 0.6226(4) 0.55183(19) 0.6386(2) 0.0256(10) Uani 1 1 d . . . . .
H59A H 0.679421 0.536359 0.665167 0.031 Uiso 1 1 calc R U . . .
H59B H 0.653993 0.581604 0.621688 0.031 Uiso 1 1 calc R U . . .
C540 C 0.2350(8) 0.6451(4) 0.7445(4) 0.0191(13) Uiso 0.45 1 d . . P G 2
C58 C 0.5004(4) 0.61272(19) 0.6656(2) 0.0274(10) Uani 1 1 d . . . . .
H58 H 0.532336 0.634628 0.640905 0.033 Uiso 0.55 1 calc R U P G 1
H58A H 0.540937 0.637596 0.648681 0.033 Uiso 0.45 1 calc R U P G 2
C39 C 0.3358(4) 0.4883(2) 0.5886(2) 0.0294(11) Uani 1 1 d . . . . .
H39A H 0.349455 0.523079 0.576671 0.035 Uiso 1 1 calc R U . . .
H39B H 0.270442 0.475567 0.565795 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1507(4) 0.6580(2) 0.7837(2) 0.0329(11) Uani 1 1 d . . . . .
H53 H 0.090736 0.677842 0.769120 0.039 Uiso 0.55 1 calc R U P G 1
H53A H 0.101472 0.684870 0.774965 0.039 Uiso 0.45 1 calc R U P G 2
C49 C 0.5499(4) 0.41011(18) 0.6913(2) 0.0272(10) Uani 1 1 d . . . . .
H49A H 0.480055 0.393638 0.678997 0.033 Uiso 1 1 calc R U . . .
H49B H 0.599660 0.384303 0.709111 0.033 Uiso 1 1 calc R U . . .
C570 C 0.3972(8) 0.6259(4) 0.6901(4) 0.0180(12) Uiso 0.45 1 d . . P G 2
C43 C 0.4866(4) 0.6081(2) 0.9154(2) 0.0359(12) Uani 1 1 d . . . . .
H43 H 0.543043 0.626084 0.936428 0.043 Uiso 0.55 1 calc R U P G 1
H43A H 0.533545 0.621369 0.945549 0.043 Uiso 0.45 1 calc R U P G 2
C40 C 0.4324(4) 0.45501(19) 0.5801(2) 0.0281(10) Uani 1 1 d . . . . .
H40A H 0.416301 0.419684 0.589277 0.034 Uiso 1 1 calc R U . . .
H40B H 0.447165 0.456431 0.540629 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1977(5) 0.4868(2) 0.8902(2) 0.0376(12) Uani 1 1 d . . . . .
H33A H 0.164196 0.463600 0.912823 0.045 Uiso 0.45 1 calc R U P H 2
H33 H 0.185378 0.459620 0.914251 0.045 Uiso 0.55 1 calc R U P I 1
C48 C 0.5743(4) 0.4448(2) 0.7816(2) 0.0345(12) Uani 1 1 d . . . . .
H48 H 0.625794 0.418835 0.790263 0.041 Uiso 0.55 1 calc R U P G 1
H48A H 0.608507 0.414585 0.795021 0.041 Uiso 0.45 1 calc R U P G 2
C42 C 0.3633(5) 0.6699(2) 0.9370(2) 0.0364(12) Uani 1 1 d . . . . .
H42A H 0.332983 0.696271 0.910794 0.044 Uiso 1 1 calc R U . . .
H42B H 0.428532 0.683669 0.958994 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2185(5) 0.5402(2) 0.9688(2) 0.0392(13) Uani 1 1 d . . . . .
H32A H 0.291339 0.546451 0.988381 0.047 Uiso 1 1 calc R U . . .
H32B H 0.187034 0.510803 0.986430 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2398(4) 0.4642(2) 0.6631(2) 0.0396(13) Uani 1 1 d . . . . .
H38A H 0.186809 0.449637 0.636563 0.048 Uiso 0.45 1 calc R U P J 2
H38 H 0.201977 0.441500 0.637552 0.048 Uiso 0.55 1 calc R U P K 1
C51 C 0.1048(4) 0.6631(2) 0.9187(2) 0.0335(11) Uani 1 1 d . . . . .
H51A H 0.136411 0.696700 0.913294 0.040 Uiso 1 1 calc R U . . .
H51B H 0.046467 0.667051 0.943171 0.040 Uiso 1 1 calc R U . . .
C52 C 0.0578(4) 0.6420(2) 0.8623(2) 0.0314(11) Uani 1 1 d . . . . .
H52A H 0.018713 0.610261 0.867790 0.038 Uiso 1 1 calc R U . . .
H52B H 0.006136 0.666307 0.843166 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2801(5) 0.6550(2) 0.9759(2) 0.0379(13) Uani 1 1 d . . . . .
H41A H 0.314176 0.632268 1.005303 0.045 Uiso 1 1 calc R U . . .
H41B H 0.254834 0.685373 0.994295 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1473(5) 0.5861(2) 0.9739(2) 0.0419(14) Uani 1 1 d . . . . .
H31A H 0.072721 0.578447 0.957537 0.050 Uiso 1 1 calc R U . . .
H31B H 0.145153 0.594213 1.013895 0.050 Uiso 1 1 calc R U . . .
C50 C 0.5973(4) 0.43222(19) 0.6409(2) 0.0279(10) Uani 1 1 d . . . . .
H50A H 0.670266 0.445861 0.652499 0.034 Uiso 1 1 calc R U . . .
H50B H 0.604046 0.405547 0.612776 0.034 Uiso 1 1 calc R U . . .
C370 C 0.2309(9) 0.4595(4) 0.7274(5) 0.0260(15) Uiso 0.45 1 d . . P G 2
F11 F 0.4555(3) 0.77072(15) 0.66808(16) 0.0499(9) Uani 1 1 d . . . . .
F12 F 0.3258(3) 0.81835(15) 0.70173(14) 0.0499(9) Uani 1 1 d . . . . .
F13 F 0.2869(2) 0.77320(12) 0.62164(13) 0.0356(7) Uani 1 1 d . . . . .
F14 F 0.3967(3) 0.84194(13) 0.62223(14) 0.0422(8) Uani 1 1 d . . . . .
B1 B 0.3667(5) 0.8019(3) 0.6535(3) 0.0346(13) Uani 1 1 d . . . . .
F21 F 0.5179(3) 0.62445(13) 0.54116(14) 0.0417(8) Uani 1 1 d . . . . .
F22 F 0.3502(3) 0.6446(2) 0.55844(18) 0.0740(14) Uani 1 1 d . . . . .
F23 F 0.3759(3) 0.58175(14) 0.49880(16) 0.0515(9) Uani 1 1 d . . . . .
F24 F 0.4076(4) 0.66154(15) 0.47372(16) 0.0680(13) Uani 1 1 d . . . . .
B2 B 0.4106(5) 0.6286(2) 0.5177(2) 0.0317(12) Uani 1 1 d . . . . .
F31 F 0.7127(3) 0.73718(13) 0.33106(15) 0.0469(9) Uani 1 1 d . . . . .
B3 B 0.7402(6) 0.6983(3) 0.3689(3) 0.0395(15) Uani 1 1 d . . . . .
F43 F 0.5421(4) 0.3807(3) 0.9187(2) 0.102(2) Uani 1 1 d . . . . .
F42 F 0.3975(4) 0.36695(15) 0.96390(17) 0.0587(10) Uani 1 1 d . . . . .
F41 F 0.3872(5) 0.41715(18) 0.88864(19) 0.0784(14) Uani 1 1 d . . . . .
B4 B 0.4510(7) 0.4032(3) 0.9359(3) 0.0494(19) Uani 1 1 d . . . . .
F51 F 0.0134(3) 0.48136(17) 0.6223(3) 0.0857(18) Uani 1 1 d . . . . .
F53 F -0.1318(3) 0.43171(13) 0.60339(17) 0.0538(9) Uani 1 1 d . . . . .
F54 F -0.1495(3) 0.51616(13) 0.61806(18) 0.0517(9) Uani 1 1 d . . . . .
B5 B -0.0911(5) 0.4732(2) 0.6314(3) 0.0332(13) Uani 1 1 d . . . . .
F62 F -0.0243(3) 0.51496(17) 0.85503(16) 0.0573(10) Uani 1 1 d . . . . .
F61 F -0.1494(3) 0.5130(2) 0.91453(18) 0.0785(16) Uani 1 1 d . . . . .
F63A F -0.0415(6) 0.4420(2) 0.8969(3) 0.0587(18) Uani 0.6 1 d . . P L 1
F64A F -0.1758(5) 0.4692(3) 0.8309(3) 0.0590(18) Uani 0.6 1 d . . P L 1
B6 B -0.0908(8) 0.4854(3) 0.8820(5) 0.066(3) Uani 1 1 d . . . . .
O1 O 0.3224(6) 0.7603(2) 0.5052(2) 0.0709(16) Uani 1 1 d G . . . .
H1C H 0.303881 0.760781 0.538285 0.106 Uiso 1 1 d G U . . .
H1D H 0.339675 0.729872 0.500176 0.106 Uiso 1 1 d G U . . .
N02I N 0.7531(6) 0.6429(2) 0.8954(3) 0.0627(17) Uani 1 1 d . . . . .
C030 C 0.7917(5) 0.6317(2) 0.9376(3) 0.0410(13) Uani 1 1 d . . . . .
C033 C 0.8396(5) 0.6167(3) 0.9931(3) 0.0486(15) Uani 1 1 d . . . . .
H03A H 0.887130 0.587655 0.989931 0.073 Uiso 1 1 calc R U . . .
H03B H 0.782233 0.607599 1.016048 0.073 Uiso 1 1 calc R U . . .
H03C H 0.881783 0.644704 1.010629 0.073 Uiso 1 1 calc R U . . .
F34B F 0.699(3) 0.6551(15) 0.3504(17) 0.087(11) Uani 0.4 1 d . . P M 2
F52 F -0.0929(8) 0.46555(19) 0.6873(2) 0.135(3) Uani 1 1 d . . . . .
F32B F 0.6663(17) 0.7095(7) 0.4093(5) 0.105(6) Uani 0.4 1 d . . P M 2
F33B F 0.8348(12) 0.6998(6) 0.3902(8) 0.088(6) Uani 0.4 1 d . . P M 2
F44 F 0.4831(7) 0.4414(2) 0.9701(2) 0.131(3) Uani 1 1 d . . . N 1
F34A F 0.6743(16) 0.6594(9) 0.3603(11) 0.086(8) Uani 0.6 1 d . . P M 1
F63B F -0.0041(8) 0.4751(5) 0.9399(5) 0.067(3) Uani 0.4 1 d . . P L 2
F64B F -0.1338(10) 0.4479(4) 0.8736(6) 0.073(3) Uani 0.4 1 d . . P L 2
F32A F 0.7541(9) 0.7161(3) 0.4228(3) 0.063(2) Uani 0.6 1 d . . P M 1
Zn1 Zn 0.7434(8) 0.7449(3) 0.7411(4) 0.0353(19) Uani 0.15 1 d . . P A 2
Cu2 Cu 0.9370(11) 0.6642(5) 0.5898(4) 0.028(2) Uani 0.15 1 d . . P A 2
N400 N 0.708(2) 0.7030(10) 0.6228(12) 0.028(6) Uiso 0.15 1 d . . P A 2
N110 N 0.802(2) 0.6651(10) 0.7353(11) 0.023(5) Uiso 0.15 1 d . . P A 2
N300 N 0.698(2) 0.7438(13) 0.6500(14) 0.045(8) Uiso 0.15 1 d . . P A 2
N800 N 0.922(2) 0.7604(9) 0.6535(11) 0.027(6) Uani 0.15 1 d . . P A 2
N700 N 0.905(2) 0.7651(9) 0.7070(11) 0.027(6) Uiso 0.15 1 d . . P A 2
N120 N 0.890(2) 0.6513(11) 0.7095(12) 0.030(6) Uiso 0.15 1 d . . P A 2
C340 C 0.2162(10) 0.4724(4) 0.8309(5) 0.0292(16) Uiso 0.45 1 d . . P G 2
C37 C 0.2040(5) 0.46984(18) 0.71690(15) 0.0260(15) Uiso 0.55 1 d G . P G 1
N18 N 0.2286(4) 0.51559(15) 0.74320(19) 0.0288(16) Uani 0.55 1 d G . P G 1
N17 N 0.2186(4) 0.52106(14) 0.7998(2) 0.0286(16) Uani 0.55 1 d G . P G 1
C34 C 0.1840(5) 0.48080(18) 0.83005(15) 0.0292(16) Uiso 0.55 1 d G . P G 1
C35 C 0.1594(5) 0.43506(15) 0.80376(18) 0.0543(18) Uani 1 1 d G . . . .
H35A H 0.114469 0.413399 0.822468 0.065 Uiso 0.45 1 calc R U P G 2
H35 H 0.135761 0.407540 0.824455 0.065 Uiso 0.55 1 calc R U P G 1
C36 C 0.1694(5) 0.42958(14) 0.74718(18) 0.0540(18) Uani 1 1 d G . . . .
H36A H 0.131258 0.404377 0.725098 0.065 Uiso 0.45 1 calc R U P G 2
H36 H 0.152582 0.398315 0.729213 0.065 Uiso 0.55 1 calc R U P G 1
C440 C 0.5263(9) 0.5673(4) 0.8809(5) 0.0270(15) Uiso 0.45 1 d . . P G 2
C470 C 0.5656(9) 0.4915(4) 0.8198(4) 0.0239(14) Uiso 0.45 1 d . . P G 2
C270 C 1.013(2) 0.7806(10) 0.6399(13) 0.0221(11) Uiso 0.15 1 d . . P A 2
C240 C 0.978(2) 0.7872(10) 0.7368(13) 0.0211(11) Uiso 0.15 1 d . . P A 2
C170 C 0.923(2) 0.6084(12) 0.7142(11) 0.0230(12) Uiso 0.15 1 d . . P A 2
C140 C 0.766(3) 0.6324(13) 0.7536(13) 0.0270(14) Uiso 0.15 1 d . . P A 2
F33A F 0.8451(7) 0.6794(4) 0.3590(4) 0.071(3) Uani 0.6 1 d . . P M 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N5 2.110(4) . ?
Zn01 N9 2.138(4) . ?
Zn01 N13 2.150(4) . ?
Zn01 N12 2.187(3) . ?
Zn01 N8 2.165(3) . ?
Zn01 N4 2.263(3) . ?
Cu02 N6 2.021(4) . ?
Cu02 N10 2.032(4) . ?
Cu02 N1 2.321(4) . ?
Cu02 N2 1.989(5) . ?
N6 C22 1.464(6) . ?
N6 C23 1.264(6) . ?
N6 Zn1 2.178(10) . ?
N5 C8 1.263(7) . ?
N5 C9 1.460(6) . ?
N5 Cu2 1.965(14) . ?
N10 C13 1.267(7) . ?
N10 C12 1.466(6) . ?
N10 Zn1 1.985(11) . ?
N9 C28 1.263(7) . ?
N9 C29 1.461(6) . ?
N9 Cu2 2.005(14) . ?
N13 C18 1.272(6) . ?
N13 C19 1.448(7) . ?
N13 Cu2 2.000(14) . ?
N1 C1 1.473(7) . ?
N1 C21 1.464(6) . ?
N1 C11 1.457(7) . ?
N2 C3 1.277(7) . ?
N2 C2 1.467(6) . ?
N2 Zn1 2.298(10) . ?
N14 C20 1.463(7) . ?
N14 C10 1.458(6) . ?
N14 C30 1.462(6) . ?
N14 Cu2 2.402(9) . ?
N11 C14 1.3900 . ?
N11 N12 1.3900 . ?
C14 C15 1.3900 . ?
C14 C13 1.416(6) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C140 1.21(4) . ?
C16 H16 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C17 1.3900 . ?
C16 C170 1.30(3) . ?
C17 N12 1.3900 . ?
C17 C18 1.412(6) . ?
C8 H8B 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C700 1.65(3) . ?
C8 C7 1.420(6) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C140 1.65(4) . ?
N8 C27 1.3900 . ?
N8 N7 1.3900 . ?
C27 C26 1.3900 . ?
C27 C28 1.422(6) . ?
C26 H26 0.9500 . ?
C26 H26A 0.9500 . ?
C26 C25 1.3900 . ?
C26 C270 1.32(3) . ?
C25 H25 0.9500 . ?
C25 H25A 0.9500 . ?
C25 C24 1.3900 . ?
C25 C240 1.28(3) . ?
C24 N7 1.3900 . ?
C24 C23 1.427(5) . ?
C28 H28 0.9500 . ?
C28 H28A 0.9500 . ?
C28 C270 1.65(3) . ?
C700 C6 1.33(3) . ?
C700 N400 1.35(4) . ?
C18 H18 0.9500 . ?
C18 H18A 0.9500 . ?
C18 C170 1.64(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.532(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.528(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.525(7) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C4 1.426(6) . ?
C3 C640 1.63(4) . ?
N4 C7 1.3900 . ?
N4 N3 1.3900 . ?
C7 C6 1.3900 . ?
C6 H6B 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4 1.3900 . ?
C5 C640 1.33(3) . ?
C4 N3 1.3900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.541(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23 0.9500 . ?
C23 H23A 0.9500 . ?
C23 C240 1.62(3) . ?
C640 N300 1.24(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Zn03 N27 2.154(5) . ?
Zn03 N23 2.170(5) . ?
Zn03 N19 2.151(5) . ?
Zn03 N220 2.189(9) . ?
Zn03 N260 2.207(9) . ?
Zn03 N180 2.212(8) . ?
Zn04 N16 2.152(5) . ?
Zn04 N24 2.127(5) . ?
Zn04 N20 2.156(5) . ?
Zn04 N21 2.175(4) . ?
Zn04 N25 2.147(4) . ?
Zn04 N17 2.138(4) . ?
Cu1 N16 1.955(5) . ?
Cu1 N24 1.997(5) . ?
Cu1 N15 2.336(5) . ?
Cu1 N20 1.976(5) . ?
Cu3 N27 1.970(5) . ?
Cu3 N23 1.998(5) . ?
Cu3 N19 2.017(5) . ?
Cu3 N28 2.380(4) . ?
N27 C59 1.476(6) . ?
N27 C58 1.262(6) . ?
N23 C49 1.463(6) . ?
N23 C48 1.258(7) . ?
N19 C39 1.466(7) . ?
N19 C38 1.252(7) . ?
N16 C33 1.266(7) . ?
N16 C32 1.470(7) . ?
N24 C53 1.273(7) . ?
N24 C52 1.469(6) . ?
N28 C60 1.460(6) . ?
N28 C40 1.458(6) . ?
N28 C50 1.470(6) . ?
N15 C51 1.460(7) . ?
N15 C41 1.457(8) . ?
N15 C31 1.467(7) . ?
N20 C43 1.262(7) . ?
N20 C42 1.462(7) . ?
N250 N260 1.324(12) . ?
N250 C540 1.319(13) . ?
N22 N21 1.3900 . ?
N22 C47 1.3900 . ?
N21 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C43 1.467(7) . ?
C45 H45 0.9500 . ?
C45 H45A 0.9500 . ?
C45 C46 1.3900 . ?
C45 C440 1.414(12) . ?
C46 H46 0.9500 . ?
C46 H46A 0.9500 . ?
C46 C47 1.3900 . ?
C46 C470 1.358(12) . ?
C47 C48 1.427(6) . ?
N220 N210 1.339(12) . ?
N220 C470 1.290(14) . ?
N210 C440 1.331(14) . ?
N260 C570 1.298(13) . ?
N170 N180 1.333(12) . ?
N170 C340 1.276(15) . ?
N180 C370 1.298(14) . ?
N25 N26 1.3900 . ?
N25 C54 1.3900 . ?
N26 C57 1.3900 . ?
C57 C56 1.3900 . ?
C57 C58 1.438(6) . ?
C56 H56 0.9500 . ?
C56 H56A 0.9500 . ?
C56 C55 1.3900 . ?
C56 C570 1.363(11) . ?
C55 H55 0.9500 . ?
C55 H55A 0.9500 . ?
C55 C54 1.3900 . ?
C55 C540 1.409(11) . ?
C54 C53 1.417(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.522(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C540 C53 1.525(11) . ?
C58 H58 0.9500 . ?
C58 H58A 0.9500 . ?
C58 C570 1.512(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.524(7) . ?
C53 H53 0.9500 . ?
C53 H53A 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.525(7) . ?
C43 H43 0.9500 . ?
C43 H43A 0.9500 . ?
C43 C440 1.483(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C33 H33A 0.9500 . ?
C33 H33 0.9500 . ?
C33 C340 1.520(13) . ?
C33 C34 1.449(7) . ?
C48 H48 0.9500 . ?
C48 H48A 0.9500 . ?
C48 C470 1.556(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.524(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.521(8) . ?
C38 H38A 0.9500 . ?
C38 H38 0.9500 . ?
C38 C370 1.569(12) . ?
C38 C37 1.423(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.527(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C370 C36 1.236(13) . ?
F11 B1 1.395(7) . ?
F12 B1 1.388(7) . ?
F13 B1 1.412(7) . ?
F14 B1 1.380(7) . ?
F21 B2 1.397(7) . ?
F22 B2 1.368(7) . ?
F23 B2 1.379(7) . ?
F24 B2 1.373(7) . ?
F31 B3 1.398(7) . ?
B3 F34B 1.31(3) . ?
B3 F32B 1.441(16) . ?
B3 F33B 1.233(14) . ?
B3 F34A 1.32(2) . ?
B3 F32A 1.374(10) . ?
B3 F33A 1.443(11) . ?
F43 B4 1.386(11) . ?
F42 B4 1.387(8) . ?
F41 B4 1.367(9) . ?
B4 F44 1.339(9) . ?
F51 B5 1.360(8) . ?
F53 B5 1.361(7) . ?
F54 B5 1.374(7) . ?
B5 F52 1.364(8) . ?
F62 B6 1.358(9) . ?
F61 B6 1.346(9) . ?
F63A B6 1.338(10) . ?
F64A B6 1.592(14) . ?
B6 F63B 1.691(15) . ?
B6 F64B 1.138(14) . ?
O1 H1C 0.8527 . ?
O1 H1D 0.8490 . ?
N02I C030 1.117(8) . ?
C030 C033 1.460(9) . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
Zn1 N110 2.25(3) . ?
Zn1 N300 2.21(4) . ?
Zn1 N700 2.32(3) . ?
N400 N300 1.28(4) . ?
N110 N120 1.37(4) . ?
N110 C140 1.09(4) . ?
N800 N700 1.33(4) . ?
N800 C270 1.33(4) . ?
N700 C240 1.24(4) . ?
N120 C170 1.21(4) . ?
C340 C35 1.347(13) . ?
C37 N18 1.3900 . ?
C37 C36 1.3900 . ?
N18 N17 1.3900 . ?
N17 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35A 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36A 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn01 N9 101.63(17) . . ?
N5 Zn01 N13 107.99(17) . . ?
N5 Zn01 N12 97.58(15) . . ?
N5 Zn01 N8 153.67(17) . . ?
N5 Zn01 N4 73.65(14) . . ?
N9 Zn01 N13 104.86(17) . . ?
N9 Zn01 N12 159.94(16) . . ?
N9 Zn01 N8 74.24(14) . . ?
N9 Zn01 N4 92.50(16) . . ?
N13 Zn01 N12 74.19(15) . . ?
N13 Zn01 N8 98.10(15) . . ?
N13 Zn01 N4 161.58(16) . . ?
N12 Zn01 N4 87.40(12) . . ?
N8 Zn01 N12 85.98(12) . . ?
N8 Zn01 N4 80.49(12) . . ?
N6 Cu02 N10 114.74(18) . . ?
N6 Cu02 N1 81.78(15) . . ?
N10 Cu02 N1 80.12(16) . . ?
N2 Cu02 N6 115.66(18) . . ?
N2 Cu02 N10 122.99(18) . . ?
N2 Cu02 N1 82.32(17) . . ?
C22 N6 Cu02 110.2(3) . . ?
C22 N6 Zn1 119.8(4) . . ?
C23 N6 Cu02 130.5(3) . . ?
C23 N6 C22 118.0(4) . . ?
C23 N6 Zn1 122.2(4) . . ?
C8 N5 Zn01 119.0(3) . . ?
C8 N5 C9 118.1(4) . . ?
C8 N5 Cu2 128.5(5) . . ?
C9 N5 Zn01 122.5(3) . . ?
C9 N5 Cu2 111.4(4) . . ?
C13 N10 Cu02 130.0(4) . . ?
C13 N10 C12 117.2(4) . . ?
C13 N10 Zn1 116.5(4) . . ?
C12 N10 Cu02 110.6(3) . . ?
C12 N10 Zn1 125.7(4) . . ?
C28 N9 Zn01 117.5(3) . . ?
C28 N9 C29 119.0(4) . . ?
C28 N9 Cu2 128.3(4) . . ?
C29 N9 Zn01 123.5(3) . . ?
C29 N9 Cu2 112.1(4) . . ?
C18 N13 Zn01 117.0(3) . . ?
C18 N13 C19 118.6(4) . . ?
C18 N13 Cu2 126.6(5) . . ?
C19 N13 Zn01 124.1(3) . . ?
C19 N13 Cu2 113.1(4) . . ?
C1 N1 Cu02 102.6(3) . . ?
C21 N1 Cu02 103.7(3) . . ?
C21 N1 C1 115.0(4) . . ?
C11 N1 Cu02 105.5(3) . . ?
C11 N1 C1 114.7(4) . . ?
C11 N1 C21 113.6(4) . . ?
C3 N2 Cu02 129.8(4) . . ?
C3 N2 C2 117.9(4) . . ?
C3 N2 Zn1 117.9(4) . . ?
C2 N2 Cu02 111.7(3) . . ?
C2 N2 Zn1 123.8(4) . . ?
C20 N14 Cu2 104.6(4) . . ?
C10 N14 C20 113.9(4) . . ?
C10 N14 C30 114.4(4) . . ?
C10 N14 Cu2 103.6(4) . . ?
C30 N14 C20 114.2(4) . . ?
C30 N14 Cu2 104.3(4) . . ?
C14 N11 N12 120.0 . . ?
N11 C14 C15 120.0 . . ?
N11 C14 C13 116.1(3) . . ?
C15 C14 C13 123.7(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 H15A 123.5 . . ?
C140 C15 H15A 123.5 . . ?
C140 C15 C16 112.9(18) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 H16A 124.1 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C170 C16 C15 111.8(15) . . ?
C170 C16 H16A 124.1 . . ?
C16 C17 N12 120.0 . . ?
C16 C17 C18 126.4(3) . . ?
N12 C17 C18 113.4(3) . . ?
N11 N12 Zn01 124.97(16) . . ?
C17 N12 Zn01 114.93(16) . . ?
C17 N12 N11 120.0 . . ?
N5 C8 H8B 119.1 . . ?
N5 C8 H8A 119.7 . . ?
N5 C8 C700 121.7(11) . . ?
N5 C8 C7 120.6(4) . . ?
C700 C8 H8B 119.1 . . ?
C7 C8 H8A 119.7 . . ?
N10 C13 C14 123.2(5) . . ?
N10 C13 H13 118.4 . . ?
N10 C13 H13A 119.7 . . ?
N10 C13 C140 120.7(13) . . ?
C14 C13 H13 118.4 . . ?
C140 C13 H13A 119.7 . . ?
C27 N8 Zn01 115.51(15) . . ?
C27 N8 N7 120.0 . . ?
N7 N8 Zn01 124.30(15) . . ?
N8 C27 C26 120.0 . . ?
N8 C27 C28 112.7(3) . . ?
C26 C27 C28 127.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 H26A 123.6 . . ?
C270 C26 H26A 123.6 . . ?
C270 C26 C25 112.8(14) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 H25A 122.9 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C240 C25 C26 114.1(14) . . ?
C240 C25 H25A 122.9 . . ?
C25 C24 N7 120.0 . . ?
C25 C24 C23 124.7(3) . . ?
N7 C24 C23 114.9(3) . . ?
C24 N7 N8 120.0 . . ?
N9 C28 C27 119.9(4) . . ?
N9 C28 H28 120.0 . . ?
N9 C28 H28A 119.6 . . ?
N9 C28 C270 120.7(11) . . ?
C27 C28 H28 120.0 . . ?
C270 C28 H28A 119.6 . . ?
C6 C700 C8 114(2) . . ?
C6 C700 N400 131(3) . . ?
N400 C700 C8 115(2) . . ?
N13 C18 C17 120.5(4) . . ?
N13 C18 H18 119.7 . . ?
N13 C18 H18A 119.9 . . ?
N13 C18 C170 120.2(12) . . ?
C17 C18 H18 119.7 . . ?
C170 C18 H18A 119.9 . . ?
N10 C12 H12A 109.9 . . ?
N10 C12 H12B 109.9 . . ?
N10 C12 C11 109.0(4) . . ?
H12A C12 H12B 108.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
N6 C22 H22A 109.6 . . ?
N6 C22 H22B 109.6 . . ?
N6 C22 C21 110.3(4) . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
N5 C9 H9A 109.8 . . ?
N5 C9 H9B 109.8 . . ?
N5 C9 C10 109.4(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.2(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C3 H3A 118.5 . . ?
N2 C3 H3B 123.5 . . ?
N2 C3 C4 123.0(5) . . ?
N2 C3 C640 113.0(13) . . ?
C4 C3 H3A 118.5 . . ?
C640 C3 H3B 123.5 . . ?
C7 N4 Zn01 112.38(15) . . ?
C7 N4 N3 120.0 . . ?
N3 N4 Zn01 127.57(15) . . ?
N4 C7 C8 113.4(3) . . ?
N4 C7 C6 120.0 . . ?
C6 C7 C8 126.1(3) . . ?
C700 C6 H6B 123.8 . . ?
C700 C6 C5 112.3(14) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6B 123.8 . . ?
C5 C6 H6A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 H5B 124.6 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C640 C5 C6 110.8(15) . . ?
C640 C5 H5B 124.6 . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 N3 120.0 . . ?
N3 C4 C3 116.0(3) . . ?
C4 N3 N4 120.0 . . ?
N13 C19 H19A 109.8 . . ?
N13 C19 H19B 109.8 . . ?
N13 C19 C20 109.2(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
N1 C21 C22 110.9(4) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.0 . . ?
N6 C23 C24 123.1(4) . . ?
N6 C23 H23 118.4 . . ?
N6 C23 H23A 122.7 . . ?
N6 C23 C240 114.6(12) . . ?
C24 C23 H23 118.4 . . ?
C240 C23 H23A 122.7 . . ?
C5 C640 C3 113(2) . . ?
N300 C640 C3 114(3) . . ?
N300 C640 C5 133(3) . . ?
N14 C20 C19 109.0(4) . . ?
N14 C20 H20A 109.9 . . ?
N14 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N9 C29 H29A 109.5 . . ?
N9 C29 H29B 109.5 . . ?
N9 C29 C30 110.5(4) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
N14 C10 C9 110.4(4) . . ?
N14 C10 H10A 109.6 . . ?
N14 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N14 C30 C29 109.9(4) . . ?
N14 C30 H30A 109.7 . . ?
N14 C30 H30B 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
N2 C2 C1 110.0(4) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C11 C12 110.3(4) . . ?
N1 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N27 Zn03 N23 107.32(18) . . ?
N27 Zn03 N220 96.9(3) . . ?
N27 Zn03 N260 75.0(2) . . ?
N27 Zn03 N180 161.2(3) . . ?
N23 Zn03 N220 75.3(3) . . ?
N23 Zn03 N260 164.1(3) . . ?
N23 Zn03 N180 91.2(3) . . ?
N19 Zn03 N27 103.47(19) . . ?
N19 Zn03 N23 100.83(18) . . ?
N19 Zn03 N220 159.4(3) . . ?
N19 Zn03 N260 93.7(3) . . ?
N19 Zn03 N180 75.1(3) . . ?
N220 Zn03 N260 88.9(3) . . ?
N220 Zn03 N180 84.7(3) . . ?
N260 Zn03 N180 86.4(3) . . ?
N16 Zn04 N20 99.56(18) . . ?
N16 Zn04 N21 93.8(2) . . ?
N24 Zn04 N16 107.53(18) . . ?
N24 Zn04 N20 105.48(18) . . ?
N24 Zn04 N21 157.9(2) . . ?
N24 Zn04 N25 75.28(17) . . ?
N24 Zn04 N17 97.0(2) . . ?
N20 Zn04 N21 75.48(18) . . ?
N25 Zn04 N16 161.8(2) . . ?
N25 Zn04 N20 96.8(2) . . ?
N25 Zn04 N21 82.7(2) . . ?
N17 Zn04 N16 76.15(19) . . ?
N17 Zn04 N20 157.3(2) . . ?
N17 Zn04 N21 82.5(2) . . ?
N17 Zn04 N25 85.7(2) . . ?
N16 Cu1 N24 121.7(2) . . ?
N16 Cu1 N15 82.89(19) . . ?
N16 Cu1 N20 113.6(2) . . ?
N24 Cu1 N15 80.58(18) . . ?
N20 Cu1 N24 118.2(2) . . ?
N20 Cu1 N15 80.89(19) . . ?
N27 Cu3 N23 122.8(2) . . ?
N27 Cu3 N19 116.0(2) . . ?
N27 Cu3 N28 80.17(17) . . ?
N23 Cu3 N19 112.1(2) . . ?
N23 Cu3 N28 80.48(17) . . ?
N19 Cu3 N28 78.85(17) . . ?
C59 N27 Zn03 123.9(3) . . ?
C59 N27 Cu3 110.9(3) . . ?
C58 N27 Zn03 117.0(3) . . ?
C58 N27 Cu3 128.9(4) . . ?
C58 N27 C59 118.9(4) . . ?
C49 N23 Zn03 123.9(3) . . ?
C49 N23 Cu3 111.3(3) . . ?
C48 N23 Zn03 116.5(4) . . ?
C48 N23 Cu3 129.0(4) . . ?
C48 N23 C49 119.5(4) . . ?
C39 N19 Zn03 122.8(3) . . ?
C39 N19 Cu3 110.0(3) . . ?
C38 N19 Zn03 117.1(4) . . ?
C38 N19 Cu3 127.7(4) . . ?
C38 N19 C39 119.5(4) . . ?
C33 N16 Zn04 116.3(4) . . ?
C33 N16 Cu1 130.2(4) . . ?
C33 N16 C32 118.9(5) . . ?
C32 N16 Zn04 124.7(4) . . ?
C32 N16 Cu1 110.2(4) . . ?
C53 N24 Zn04 116.4(4) . . ?
C53 N24 Cu1 129.4(4) . . ?
C53 N24 C52 118.8(4) . . ?
C52 N24 Zn04 124.6(3) . . ?
C52 N24 Cu1 110.2(3) . . ?
C60 N28 Cu3 103.9(3) . . ?
C60 N28 C50 114.1(4) . . ?
C40 N28 Cu3 104.9(3) . . ?
C40 N28 C60 114.3(4) . . ?
C40 N28 C50 114.5(4) . . ?
C50 N28 Cu3 103.2(3) . . ?
C51 N15 Cu1 104.3(3) . . ?
C51 N15 C31 115.0(5) . . ?
C41 N15 Cu1 103.9(3) . . ?
C41 N15 C51 115.0(5) . . ?
C41 N15 C31 114.9(5) . . ?
C31 N15 Cu1 101.4(3) . . ?
C43 N20 Zn04 117.0(4) . . ?
C43 N20 Cu1 127.9(4) . . ?
C43 N20 C42 118.7(5) . . ?
C42 N20 Zn04 123.9(3) . . ?
C42 N20 Cu1 110.8(3) . . ?
C540 N250 N260 116.8(9) . . ?
N21 N22 C47 120.0 . . ?
N22 N21 Zn04 128.0(2) . . ?
C44 N21 Zn04 109.6(2) . . ?
C44 N21 N22 120.0 . . ?
N21 C44 C45 120.0 . . ?
N21 C44 C43 114.6(3) . . ?
C45 C44 C43 123.7(4) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 H45A 121.2 . . ?
C46 C45 C440 117.5(5) . . ?
C440 C45 H45A 121.2 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 H46A 123.5 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C470 C46 C45 113.0(5) . . ?
C470 C46 H46A 123.5 . . ?
N22 C47 C48 114.2(3) . . ?
C46 C47 N22 120.0 . . ?
C46 C47 C48 123.8(3) . . ?
N210 N220 Zn03 121.8(6) . . ?
C470 N220 Zn03 114.9(7) . . ?
C470 N220 N210 120.4(9) . . ?
C440 N210 N220 115.9(9) . . ?
N250 N260 Zn03 124.6(6) . . ?
C570 N260 Zn03 114.9(7) . . ?
C570 N260 N250 120.4(9) . . ?
C340 N170 N180 116.2(9) . . ?
N170 N180 Zn03 123.9(6) . . ?
C370 N180 Zn03 116.2(7) . . ?
C370 N180 N170 119.9(9) . . ?
N26 N25 Zn04 125.8(2) . . ?
N26 N25 C54 120.0 . . ?
C54 N25 Zn04 114.1(2) . . ?
N25 N26 C57 120.0 . . ?
N26 C57 C58 115.9(3) . . ?
C56 C57 N26 120.0 . . ?
C56 C57 C58 123.3(3) . . ?
C57 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 H56A 121.6 . . ?
C570 C56 H56A 121.6 . . ?
C570 C56 C55 116.7(5) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 H55A 123.0 . . ?
C56 C55 C540 114.0(5) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C540 C55 H55A 123.0 . . ?
N25 C54 C53 113.1(3) . . ?
C55 C54 N25 120.0 . . ?
C55 C54 C53 125.9(3) . . ?
N28 C60 H60A 109.5 . . ?
N28 C60 H60B 109.5 . . ?
N28 C60 C59 110.8(4) . . ?
H60A C60 H60B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
N27 C59 C60 109.7(4) . . ?
N27 C59 H59A 109.7 . . ?
N27 C59 H59B 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
N250 C540 C55 125.4(9) . . ?
N250 C540 C53 117.7(8) . . ?
C55 C540 C53 116.9(7) . . ?
N27 C58 C57 123.0(4) . . ?
N27 C58 H58 118.5 . . ?
N27 C58 H58A 121.3 . . ?
N27 C58 C570 117.5(6) . . ?
C57 C58 H58 118.5 . . ?
C570 C58 H58A 121.3 . . ?
N19 C39 H39A 109.9 . . ?
N19 C39 H39B 109.9 . . ?
N19 C39 C40 109.0(4) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.9 . . ?
C40 C39 H39B 109.9 . . ?
N24 C53 C54 119.4(5) . . ?
N24 C53 C540 119.8(6) . . ?
N24 C53 H53 120.3 . . ?
N24 C53 H53A 120.1 . . ?
C54 C53 H53 120.3 . . ?
C540 C53 H53A 120.1 . . ?
N23 C49 H49A 109.6 . . ?
N23 C49 H49B 109.6 . . ?
N23 C49 C50 110.4(4) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
N260 C570 C56 124.5(9) . . ?
N260 C570 C58 115.4(8) . . ?
C56 C570 C58 119.8(7) . . ?
N20 C43 C44 115.8(5) . . ?
N20 C43 H43 122.1 . . ?
N20 C43 H43A 119.0 . . ?
N20 C43 C440 121.9(6) . . ?
C44 C43 H43 122.1 . . ?
C440 C43 H43A 119.0 . . ?
N28 C40 C39 109.3(4) . . ?
N28 C40 H40A 109.8 . . ?
N28 C40 H40B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
N16 C33 H33A 119.8 . . ?
N16 C33 H33 121.1 . . ?
N16 C33 C340 120.4(6) . . ?
N16 C33 C34 117.7(5) . . ?
C340 C33 H33A 119.8 . . ?
C34 C33 H33 121.1 . . ?
N23 C48 C47 123.1(5) . . ?
N23 C48 H48 118.5 . . ?
N23 C48 H48A 122.0 . . ?
N23 C48 C470 115.9(6) . . ?
C47 C48 H48 118.5 . . ?
C470 C48 H48A 122.0 . . ?
N20 C42 H42A 109.9 . . ?
N20 C42 H42B 109.9 . . ?
N20 C42 C41 109.1(5) . . ?
H42A C42 H42B 108.3 . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
N16 C32 H32A 109.7 . . ?
N16 C32 H32B 109.7 . . ?
N16 C32 C31 109.6(5) . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
N19 C38 H38A 121.0 . . ?
N19 C38 H38 118.4 . . ?
N19 C38 C370 118.1(6) . . ?
N19 C38 C37 123.2(5) . . ?
C370 C38 H38A 121.0 . . ?
C37 C38 H38 118.4 . . ?
N15 C51 H51A 109.5 . . ?
N15 C51 H51B 109.5 . . ?
N15 C51 C52 110.6(4) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
N24 C52 C51 108.7(4) . . ?
N24 C52 H52A 109.9 . . ?
N24 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
N15 C41 C42 111.1(4) . . ?
N15 C41 H41A 109.4 . . ?
N15 C41 H41B 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
N15 C31 C32 111.2(5) . . ?
N15 C31 H31A 109.4 . . ?
N15 C31 H31B 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N28 C50 C49 109.7(4) . . ?
N28 C50 H50A 109.7 . . ?
N28 C50 H50B 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N180 C370 C38 112.4(9) . . ?
C36 C370 N180 124.0(10) . . ?
C36 C370 C38 123.0(9) . . ?
F11 B1 F13 107.8(5) . . ?
F12 B1 F11 109.3(5) . . ?
F12 B1 F13 109.0(5) . . ?
F14 B1 F11 110.0(5) . . ?
F14 B1 F12 111.1(5) . . ?
F14 B1 F13 109.6(5) . . ?
F22 B2 F21 108.1(5) . . ?
F22 B2 F23 109.9(5) . . ?
F22 B2 F24 112.6(5) . . ?
F23 B2 F21 108.4(5) . . ?
F24 B2 F21 107.9(5) . . ?
F24 B2 F23 109.9(5) . . ?
F31 B3 F32B 99.1(7) . . ?
F31 B3 F33A 108.1(6) . . ?
F34B B3 F31 111.5(18) . . ?
F34B B3 F32B 99(2) . . ?
F33B B3 F31 113.6(9) . . ?
F33B B3 F34B 119.3(19) . . ?
F33B B3 F32B 111.4(14) . . ?
F34A B3 F31 111.8(12) . . ?
F34A B3 F32A 115.5(14) . . ?
F34A B3 F33A 105.1(13) . . ?
F32A B3 F31 110.9(6) . . ?
F32A B3 F33A 104.7(8) . . ?
F43 B4 F42 107.3(7) . . ?
F41 B4 F43 106.7(6) . . ?
F41 B4 F42 109.1(6) . . ?
F44 B4 F43 108.2(8) . . ?
F44 B4 F42 110.8(6) . . ?
F44 B4 F41 114.4(7) . . ?
F51 B5 F53 111.1(5) . . ?
F51 B5 F54 108.7(5) . . ?
F51 B5 F52 107.6(7) . . ?
F53 B5 F54 113.5(5) . . ?
F53 B5 F52 108.9(5) . . ?
F52 B5 F54 106.8(5) . . ?
F62 B6 F64A 100.1(7) . . ?
F62 B6 F63B 97.0(7) . . ?
F61 B6 F62 111.1(7) . . ?
F61 B6 F64A 103.9(7) . . ?
F61 B6 F63B 86.8(8) . . ?
F63A B6 F62 110.1(6) . . ?
F63A B6 F61 125.2(8) . . ?
F63A B6 F64A 102.8(8) . . ?
F64B B6 F62 136.1(12) . . ?
F64B B6 F61 107.9(9) . . ?
F64B B6 F63B 104.6(11) . . ?
H1C O1 H1D 104.3 . . ?
N02I C030 C033 178.7(8) . . ?
C030 C033 H03A 109.5 . . ?
C030 C033 H03B 109.5 . . ?
C030 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
N6 Zn1 N2 98.6(4) . . ?
N6 Zn1 N110 97.2(8) . . ?
N6 Zn1 N300 146.3(8) . . ?
N6 Zn1 N700 69.9(8) . . ?
N10 Zn1 N6 110.0(5) . . ?
N10 Zn1 N2 111.0(5) . . ?
N10 Zn1 N110 73.7(8) . . ?
N10 Zn1 N300 103.5(8) . . ?
N10 Zn1 N700 157.7(7) . . ?
N2 Zn1 N700 90.7(7) . . ?
N110 Zn1 N2 160.6(8) . . ?
N110 Zn1 N700 84.1(9) . . ?
N300 Zn1 N2 72.0(10) . . ?
N300 Zn1 N110 88.6(12) . . ?
N300 Zn1 N700 77.8(10) . . ?
N5 Cu2 N9 112.1(6) . . ?
N5 Cu2 N13 120.7(7) . . ?
N5 Cu2 N14 79.1(4) . . ?
N9 Cu2 N14 78.9(4) . . ?
N13 Cu2 N9 116.1(7) . . ?
N13 Cu2 N14 78.4(4) . . ?
N300 N400 C700 112(3) . . ?
N120 N110 Zn1 124(2) . . ?
C140 N110 Zn1 125(3) . . ?
C140 N110 N120 111(3) . . ?
C640 N300 Zn1 122(3) . . ?
C640 N300 N400 118(3) . . ?
N400 N300 Zn1 120(3) . . ?
C270 N800 N700 115(3) . . ?
N800 N700 Zn1 123(2) . . ?
C240 N700 Zn1 121(2) . . ?
C240 N700 N800 115(3) . . ?
C170 N120 N110 119(3) . . ?
N170 C340 C33 116.3(9) . . ?
N170 C340 C35 122.2(10) . . ?
C35 C340 C33 121.1(9) . . ?
N18 C37 C38 115.6(4) . . ?
N18 C37 C36 120.0 . . ?
C36 C37 C38 122.8(4) . . ?
N17 N18 C37 120.0 . . ?
N18 N17 Zn04 125.6(3) . . ?
N18 N17 C34 120.0 . . ?
C34 N17 Zn04 113.5(3) . . ?
N17 C34 C33 115.5(4) . . ?
N17 C34 C35 120.0 . . ?
C35 C34 C33 123.3(4) . . ?
C340 C35 H35A 121.5 . . ?
C340 C35 C36 117.1(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 121.5 . . ?
C36 C35 H35 120.0 . . ?
C370 C36 C35 115.9(6) . . ?
C370 C36 H36A 122.1 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 122.1 . . ?
C35 C36 H36 120.0 . . ?
C45 C440 C43 120.9(8) . . ?
N210 C440 C45 123.6(9) . . ?
N210 C440 C43 115.5(9) . . ?
C46 C470 C48 116.9(8) . . ?
N220 C470 C46 127.1(9) . . ?
N220 C470 C48 115.5(8) . . ?
C26 C270 C28 115(2) . . ?
C26 C270 N800 128(3) . . ?
N800 C270 C28 115(2) . . ?
C25 C240 C23 118(2) . . ?
N700 C240 C25 133(3) . . ?
N700 C240 C23 108(2) . . ?
C16 C170 C18 116(2) . . ?
N120 C170 C16 125(3) . . ?
N120 C170 C18 120(3) . . ?
C15 C140 C13 119(3) . . ?
N110 C140 C15 135(4) . . ?
N110 C140 C13 103(3) . . ?

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
Zn01 N5 C8 C7 -3.2(6) . . . . ?
Zn01 N5 C9 C10 -61.7(5) . . . . ?
Zn01 N9 C28 C27 3.0(6) . . . . ?
Zn01 N9 C29 C30 -56.5(5) . . . . ?
Zn01 N13 C18 C17 -0.6(6) . . . . ?
Zn01 N13 C19 C20 -58.4(5) . . . . ?
Zn01 N8 C27 C26 175.1(2) . . . . ?
Zn01 N8 C27 C28 1.0(3) . . . . ?
Zn01 N8 N7 C24 -174.7(2) . . . . ?
Zn01 N4 C7 C8 9.9(3) . . . . ?
Zn01 N4 C7 C6 -177.6(2) . . . . ?
Zn01 N4 N3 C4 177.2(3) . . . . ?
Cu02 N6 C22 C21 -46.2(5) . . . . ?
Cu02 N6 C23 C24 -16.2(7) . . . . ?
Cu02 N10 C13 C14 -19.1(7) . . . . ?
Cu02 N10 C12 C11 -49.5(5) . . . . ?
Cu02 N1 C1 C2 -34.8(4) . . . . ?
Cu02 N1 C21 C22 -32.9(5) . . . . ?
Cu02 N1 C11 C12 -31.2(5) . . . . ?
Cu02 N2 C3 C4 -7.8(8) . . . . ?
Cu02 N2 C2 C1 -43.5(5) . . . . ?
N6 C22 C21 N1 54.5(6) . . . . ?
N6 C23 C240 C25 158.1(14) . . . . ?
N6 C23 C240 N700 -21.6(16) . . . . ?
N5 C8 C700 C6 157.9(10) . . . . ?
N5 C8 C700 N400 -19.5(18) . . . . ?
N5 C8 C7 N4 -5.1(6) . . . . ?
N5 C8 C7 C6 -177.0(4) . . . . ?
N5 C9 C10 N14 54.0(6) . . . . ?
N10 C13 C140 C15 156.6(19) . . . . ?
N10 C13 C140 N110 -8(3) . . . . ?
N10 C12 C11 N1 54.4(6) . . . . ?
N9 C28 C270 C26 158.4(12) . . . . ?
N9 C28 C270 N800 -11.8(19) . . . . ?
N9 C29 C30 N14 54.3(5) . . . . ?
N13 C18 C170 C16 166.0(10) . . . . ?
N13 C18 C170 N120 -11(2) . . . . ?
N13 C19 C20 N14 55.2(6) . . . . ?
N1 C1 C2 N2 53.9(5) . . . . ?
N2 C3 C4 C5 136.1(4) . . . . ?
N2 C3 C4 N3 -32.3(6) . . . . ?
N2 C3 C640 C5 158.5(13) . . . . ?
N2 C3 C640 N300 -12.1(18) . . . . ?
N11 C14 C15 C16 0.0 . . . . ?
N11 C14 C13 N10 -31.0(6) . . . . ?
C14 N11 N12 Zn01 -176.2(2) . . . . ?
C14 N11 N12 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C14 C13 N10 143.6(4) . . . . ?
C15 C16 C17 N12 0.0 . . . . ?
C15 C16 C17 C18 174.3(4) . . . . ?
C15 C16 C170 C18 -167.8(9) . . . . ?
C15 C16 C170 N120 9(2) . . . . ?
C16 C15 C140 C13 173.3(15) . . . . ?
C16 C15 C140 N110 -28(5) . . . . ?
C16 C17 N12 Zn01 176.6(2) . . . . ?
C16 C17 N12 N11 0.0 . . . . ?
C16 C17 C18 N13 -175.3(3) . . . . ?
N12 N11 C14 C15 0.0 . . . . ?
N12 N11 C14 C13 174.8(4) . . . . ?
N12 C17 C18 N13 -0.7(6) . . . . ?
C8 N5 C9 C10 110.7(5) . . . . ?
C8 C700 C6 C5 -164.2(9) . . . . ?
C8 C700 N400 N300 158.0(16) . . . . ?
C8 C7 C6 C5 171.4(4) . . . . ?
C13 N10 C12 C11 115.4(5) . . . . ?
C13 C14 C15 C16 -174.4(4) . . . . ?
N8 C27 C26 C25 0.0 . . . . ?
N8 C27 C28 N9 -2.6(6) . . . . ?
C27 N8 N7 C24 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C27 C28 N9 -176.3(4) . . . . ?
C26 C25 C24 N7 0.0 . . . . ?
C26 C25 C24 C23 -171.8(4) . . . . ?
C26 C25 C240 C23 167.2(12) . . . . ?
C26 C25 C240 N700 -13(3) . . . . ?
C25 C26 C270 C28 -162.8(11) . . . . ?
C25 C26 C270 N800 6(2) . . . . ?
C25 C24 N7 N8 0.0 . . . . ?
C25 C24 C23 N6 133.8(4) . . . . ?
N7 N8 C27 C26 0.0 . . . . ?
N7 N8 C27 C28 -174.1(4) . . . . ?
N7 C24 C23 N6 -38.4(6) . . . . ?
C28 N9 C29 C30 121.2(5) . . . . ?
C28 C27 C26 C25 173.2(4) . . . . ?
C700 C6 C5 C640 5.1(14) . . . . ?
C700 N400 N300 C640 5.6(19) . . . . ?
C700 N400 N300 Zn1 178.1(16) . . . . ?
C18 N13 C19 C20 114.4(5) . . . . ?
C18 C17 N12 Zn01 1.6(3) . . . . ?
C18 C17 N12 N11 -175.0(4) . . . . ?
C12 N10 C13 C14 179.5(4) . . . . ?
C12 N10 C13 C140 -169.5(14) . . . . ?
C22 N6 C23 C24 178.2(4) . . . . ?
C22 N6 C23 C240 -166.5(10) . . . . ?
C9 N5 C8 C700 162.1(10) . . . . ?
C9 N5 C8 C7 -175.9(4) . . . . ?
C1 N1 C21 C22 -144.0(4) . . . . ?
C1 N1 C11 C12 80.8(5) . . . . ?
C3 N2 C2 C1 128.5(5) . . . . ?
C3 C4 N3 N4 168.8(4) . . . . ?
C3 C640 N300 Zn1 9(2) . . . . ?
C3 C640 N300 N400 -178(2) . . . . ?
N4 C7 C6 C5 0.0 . . . . ?
C7 N4 N3 C4 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C700 N400 N300 -19(3) . . . . ?
C6 C5 C4 C3 -168.0(4) . . . . ?
C6 C5 C4 N3 0.0 . . . . ?
C6 C5 C640 C3 172.6(11) . . . . ?
C6 C5 C640 N300 -19(3) . . . . ?
C5 C4 N3 N4 0.0 . . . . ?
C5 C640 N300 Zn1 -159(2) . . . . ?
C5 C640 N300 N400 13(2) . . . . ?
N3 N4 C7 C8 -172.5(4) . . . . ?
N3 N4 C7 C6 0.0 . . . . ?
C19 N13 C18 C17 -173.9(4) . . . . ?
C19 N13 C18 C170 170.2(9) . . . . ?
C21 N1 C1 C2 76.9(5) . . . . ?
C21 N1 C11 C12 -144.1(4) . . . . ?
C23 N6 C22 C21 122.2(5) . . . . ?
C23 C24 N7 N8 172.6(3) . . . . ?
C20 N14 C10 C9 85.9(5) . . . . ?
C20 N14 C30 C29 -144.3(4) . . . . ?
C29 N9 C28 C27 -174.9(4) . . . . ?
C29 N9 C28 C270 163.9(11) . . . . ?
C10 N14 C20 C19 -143.9(4) . . . . ?
C10 N14 C30 C29 81.8(5) . . . . ?
C30 N14 C20 C19 82.0(5) . . . . ?
C30 N14 C10 C9 -140.1(4) . . . . ?
C2 N2 C3 C4 -178.2(4) . . . . ?
C2 N2 C3 C640 -164.2(11) . . . . ?
C11 N1 C1 C2 -148.7(4) . . . . ?
C11 N1 C21 C22 81.1(5) . . . . ?
Zn03 N27 C59 C60 59.5(5) . . . . ?
Zn03 N27 C58 C570 -3.6(7) . . . . ?
Zn03 N23 C49 C50 56.8(5) . . . . ?
Zn03 N23 C48 C470 -10.0(8) . . . . ?
Zn03 N19 C39 C40 63.2(5) . . . . ?
Zn03 N19 C38 C370 2.4(8) . . . . ?
Zn03 N220 N210 C440 163.0(8) . . . . ?
Zn03 N220 C470 C46 -177.1(8) . . . . ?
Zn03 N220 C470 C48 10.3(11) . . . . ?
Zn03 N260 C570 C56 169.4(7) . . . . ?
Zn03 N260 C570 C58 -5.1(11) . . . . ?
Zn03 N180 C370 C38 -11.3(11) . . . . ?
Zn03 N180 C370 C36 160.5(8) . . . . ?
Zn04 N16 C33 C34 -10.5(7) . . . . ?
Zn04 N16 C32 C31 54.5(6) . . . . ?
Zn04 N24 C53 C54 -7.3(7) . . . . ?
Zn04 N24 C52 C51 59.9(5) . . . . ?
Zn04 N20 C43 C44 -5.7(7) . . . . ?
Zn04 N20 C42 C41 60.3(5) . . . . ?
Zn04 N21 C44 C45 163.8(4) . . . . ?
Zn04 N21 C44 C43 -30.3(4) . . . . ?
Zn04 N25 N26 C57 -175.7(4) . . . . ?
Zn04 N25 C54 C55 176.2(4) . . . . ?
Zn04 N25 C54 C53 -14.5(4) . . . . ?
Zn04 N17 C34 C33 -2.1(4) . . . . ?
Zn04 N17 C34 C35 -169.8(4) . . . . ?
Cu1 N16 C33 C340 18.0(10) . . . . ?
Cu1 N16 C32 C31 48.3(6) . . . . ?
Cu1 N24 C53 C540 22.3(9) . . . . ?
Cu1 N24 C52 C51 51.9(5) . . . . ?
Cu1 N15 C51 C52 29.7(5) . . . . ?
Cu1 N15 C41 C42 29.0(5) . . . . ?
Cu1 N15 C31 C32 33.1(5) . . . . ?
Cu1 N20 C43 C440 27.8(10) . . . . ?
Cu1 N20 C42 C41 50.7(5) . . . . ?
Cu3 N27 C59 C60 52.5(4) . . . . ?
Cu3 N27 C58 C57 21.1(7) . . . . ?
Cu3 N23 C49 C50 49.2(4) . . . . ?
Cu3 N23 C48 C47 17.6(9) . . . . ?
Cu3 N19 C39 C40 55.2(5) . . . . ?
Cu3 N19 C38 C37 34.2(9) . . . . ?
Cu3 N28 C60 C59 27.2(4) . . . . ?
Cu3 N28 C40 C39 29.7(5) . . . . ?
Cu3 N28 C50 C49 33.1(4) . . . . ?
N27 C58 C570 N260 5.9(11) . . . . ?
N27 C58 C570 C56 -168.9(7) . . . . ?
N23 C49 C50 N28 -56.1(5) . . . . ?
N23 C48 C470 C46 -173.7(7) . . . . ?
N23 C48 C470 N220 -0.3(12) . . . . ?
N19 C39 C40 N28 -56.5(5) . . . . ?
N19 C38 C370 N180 6.1(12) . . . . ?
N19 C38 C370 C36 -165.7(9) . . . . ?
N19 C38 C37 N18 25.6(8) . . . . ?
N19 C38 C37 C36 -140.1(5) . . . . ?
N16 C33 C340 N170 27.6(13) . . . . ?
N16 C33 C340 C35 -159.8(8) . . . . ?
N16 C33 C34 N17 8.5(7) . . . . ?
N16 C33 C34 C35 175.7(4) . . . . ?
N16 C32 C31 N15 -56.0(7) . . . . ?
N28 C60 C59 N27 -52.9(5) . . . . ?
N15 C51 C52 N24 -54.7(6) . . . . ?
N20 C43 C440 C45 -143.9(8) . . . . ?
N20 C43 C440 N210 37.6(13) . . . . ?
N20 C42 C41 N15 -53.4(6) . . . . ?
N250 N260 C570 C56 -13.8(15) . . . . ?
N250 N260 C570 C58 171.7(7) . . . . ?
N250 C540 C53 N24 25.8(12) . . . . ?
N22 N21 C44 C45 0.0 . . . . ?
N22 N21 C44 C43 165.9(5) . . . . ?
N22 C47 C48 N23 14.8(7) . . . . ?
N21 N22 C47 C46 0.0 . . . . ?
N21 N22 C47 C48 -164.6(5) . . . . ?
N21 C44 C45 C46 0.0 . . . . ?
N21 C44 C43 N20 25.0(6) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C43 N20 -169.7(4) . . . . ?
C45 C46 C47 N22 0.0 . . . . ?
C45 C46 C47 C48 163.1(6) . . . . ?
C45 C46 C470 N220 14.1(13) . . . . ?
C45 C46 C470 C48 -173.4(6) . . . . ?
C46 C45 C440 N210 -10.4(13) . . . . ?
C46 C45 C440 C43 171.1(7) . . . . ?
C46 C47 C48 N23 -149.2(5) . . . . ?
C47 N22 N21 Zn04 -160.5(4) . . . . ?
C47 N22 N21 C44 0.0 . . . . ?
N220 N210 C440 C45 9.2(15) . . . . ?
N220 N210 C440 C43 -172.3(8) . . . . ?
N210 N220 C470 C46 -16.2(16) . . . . ?
N210 N220 C470 C48 171.2(8) . . . . ?
N260 N250 C540 C55 11.1(15) . . . . ?
N260 N250 C540 C53 -171.5(8) . . . . ?
N170 N180 C370 C38 166.9(8) . . . . ?
N170 N180 C370 C36 -21.3(16) . . . . ?
N170 C340 C35 C36 -17.5(14) . . . . ?
N180 N170 C340 C33 -172.5(8) . . . . ?
N180 N170 C340 C35 15.0(16) . . . . ?
N180 C370 C36 C35 18.1(14) . . . . ?
N25 N26 C57 C56 0.0 . . . . ?
N25 N26 C57 C58 -170.2(5) . . . . ?
N25 C54 C53 N24 14.7(7) . . . . ?
N26 N25 C54 C55 0.0 . . . . ?
N26 N25 C54 C53 169.3(5) . . . . ?
N26 C57 C56 C55 0.0 . . . . ?
N26 C57 C58 N27 20.2(6) . . . . ?
C57 C56 C55 C54 0.0 . . . . ?
C56 C57 C58 N27 -149.7(4) . . . . ?
C56 C55 C54 N25 0.0 . . . . ?
C56 C55 C54 C53 -167.8(6) . . . . ?
C56 C55 C540 N250 -10.9(12) . . . . ?
C56 C55 C540 C53 171.7(6) . . . . ?
C55 C56 C570 N260 13.2(13) . . . . ?
C55 C56 C570 C58 -172.5(6) . . . . ?
C55 C54 C53 N24 -176.8(4) . . . . ?
C55 C540 C53 N24 -156.6(7) . . . . ?
C54 N25 N26 C57 0.0 . . . . ?
C60 N28 C40 C39 -83.5(5) . . . . ?
C60 N28 C50 C49 145.2(4) . . . . ?
C59 N27 C58 C57 -173.1(4) . . . . ?
C59 N27 C58 C570 171.9(6) . . . . ?
C540 N250 N260 Zn03 177.8(7) . . . . ?
C540 N250 N260 C570 1.3(14) . . . . ?
C58 N27 C59 C60 -115.7(5) . . . . ?
C58 C57 C56 C55 169.5(5) . . . . ?
C39 N19 C38 C370 173.5(6) . . . . ?
C39 N19 C38 C37 -166.8(5) . . . . ?
C53 N24 C52 C51 -115.2(5) . . . . ?
C49 N23 C48 C47 -168.6(5) . . . . ?
C49 N23 C48 C470 172.3(6) . . . . ?
C570 C56 C55 C540 -1.1(8) . . . . ?
C43 N20 C42 C41 -112.3(6) . . . . ?
C43 C44 C45 C46 -164.5(6) . . . . ?
C40 N28 C60 C59 141.0(4) . . . . ?
C40 N28 C50 C49 -80.4(5) . . . . ?
C33 N16 C32 C31 -122.5(6) . . . . ?
C33 C340 C35 C36 170.3(7) . . . . ?
C33 C34 C35 C36 -166.6(6) . . . . ?
C48 N23 C49 C50 -125.7(5) . . . . ?
C42 N20 C43 C44 167.5(5) . . . . ?
C42 N20 C43 C440 -172.4(7) . . . . ?
C32 N16 C33 C340 -173.4(7) . . . . ?
C32 N16 C33 C34 166.8(5) . . . . ?
C38 N19 C39 C40 -107.3(6) . . . . ?
C38 C370 C36 C35 -170.9(7) . . . . ?
C38 C37 N18 N17 -166.1(5) . . . . ?
C38 C37 C36 C35 165.1(6) . . . . ?
C51 N15 C41 C42 -84.3(6) . . . . ?
C51 N15 C31 C32 144.9(5) . . . . ?
C52 N24 C53 C54 168.2(5) . . . . ?
C52 N24 C53 C540 -173.5(6) . . . . ?
C41 N15 C51 C52 142.7(5) . . . . ?
C41 N15 C31 C32 -78.2(6) . . . . ?
C31 N15 C51 C52 -80.5(6) . . . . ?
C31 N15 C41 C42 138.8(5) . . . . ?
C50 N28 C60 C59 -84.4(5) . . . . ?
C50 N28 C40 C39 142.1(4) . . . . ?
Zn1 N6 C22 C21 -58.0(6) . . . . ?
Zn1 N6 C23 C240 13.7(12) . . . . ?
Zn1 N10 C13 C140 1.3(15) . . . . ?
Zn1 N10 C12 C11 -54.5(6) . . . . ?
Zn1 N2 C3 C640 9.2(12) . . . . ?
Zn1 N2 C2 C1 -44.5(6) . . . . ?
Zn1 N110 N120 C170 171.6(17) . . . . ?
Zn1 N110 C140 C15 -150(3) . . . . ?
Zn1 N110 C140 C13 11(3) . . . . ?
Zn1 N700 C240 C25 -160(2) . . . . ?
Zn1 N700 C240 C23 20.0(17) . . . . ?
Cu2 N5 C8 C700 -35.4(12) . . . . ?
Cu2 N5 C9 C10 -54.7(6) . . . . ?
Cu2 N9 C28 C270 -26.0(13) . . . . ?
Cu2 N9 C29 C30 -50.4(6) . . . . ?
Cu2 N13 C18 C170 -25.7(11) . . . . ?
Cu2 N13 C19 C20 -51.8(6) . . . . ?
Cu2 N14 C20 C19 -31.5(6) . . . . ?
Cu2 N14 C10 C9 -27.2(6) . . . . ?
Cu2 N14 C30 C29 -30.7(6) . . . . ?
N400 C700 C6 C5 13(2) . . . . ?
N110 N120 C170 C16 -9(4) . . . . ?
N110 N120 C170 C18 168(2) . . . . ?
N800 N700 C240 C25 12(2) . . . . ?
N800 N700 C240 C23 -168.6(18) . . . . ?
N700 N800 C270 C26 -7.4(19) . . . . ?
N700 N800 C270 C28 161.2(19) . . . . ?
N120 N110 C140 C15 28(5) . . . . ?
N120 N110 C140 C13 -171(2) . . . . ?
C340 N170 N180 Zn03 -178.5(8) . . . . ?
C340 N170 N180 C370 3.5(14) . . . . ?
C340 C35 C36 C370 0.8(9) . . . . ?
C37 N18 N17 Zn04 168.4(4) . . . . ?
C37 N18 N17 C34 0.0 . . . . ?
N18 C37 C36 C35 0.0 . . . . ?
N18 N17 C34 C33 167.6(5) . . . . ?
N18 N17 C34 C35 0.0 . . . . ?
N17 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 N18 N17 0.0 . . . . ?
C440 C45 C46 C470 -0.8(8) . . . . ?
C470 N220 N210 C440 3.4(14) . . . . ?
C270 C26 C25 C240 3.3(19) . . . . ?
C270 N800 N700 Zn1 170.5(16) . . . . ?
C270 N800 N700 C240 -0.7(12) . . . . ?
C140 C15 C16 C170 5.5(18) . . . . ?
C140 N110 N120 C170 -7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.696
_oxdiff_exptl_absorpt_empirical_full_min 0.313
# start Validation Reply Form
_vrf_PLAT201_vs129_needles       
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE:  All of the disordered C atoms in the pyridazine rings, in both 
the major and minor occupancy parts arising from the end-for-end disorder 
in both cryptates, are isotropic.
Cryptate 1: C4 C7 C14 C17 C24 C27  (0.85 occupancy),
C640 C700 C140 C170 C240 C270  (0.15 occupancy).
Cryptate 2: C34 C37 C44 C47 C54 C57 (0.55 occupancy),
C340 C370 C440 C470 C540 C570 (0.45 occupancy).
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: from MeCN by vapour diffusion of diethylether'
_exptl_crystal_preparation       'tested as hydrogen electrocatalyst'
####################################################################### 
# 
# 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_vxs168
_database_code_depnum_ccdc_archive 'CCDC 2368212'
loop_
_audit_author_name
_audit_author_address
'Varinder Singh and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'heterobimetallic cryptate (no solvent present)'
_chemical_name_systematic        '[Zn(II)Cu(I)Li](BF4)3'
_chemical_formula_moiety         'C30 H36 Cu N14 Zn, 3(B F4)'
_chemical_formula_sum            'C30 H36 B3 Cu F12 N14 Zn'
_chemical_formula_weight         982.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNZnCuBF
_chemical_oxdiff_usercomment     M622
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2639(4)
_cell_length_b                   14.9629(3)
_cell_length_c                   18.6926(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.360(4)
_cell_angle_gamma                90
_cell_volume                     3764.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11502
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.5750
_cell_measurement_theta_min      3.8340
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_preparation       'tested as hydrogen electrocatalyst'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.649
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    1.00    --  -42.04  38.00  60.00   99
  2  ω    -67.00  32.00   1.00    1.00    --  -42.04  38.00-180.00   99
  3  ω     61.00 131.00   1.00    1.00    --   42.04 178.00   0.00   70
  4  ω     61.00 131.00   1.00    1.00    --   42.04 178.00  90.00   70
  5  ω    103.00 178.00   1.00    2.73    --  104.32  77.00 -30.00   75
  6  ω     31.00 130.00   1.00    2.73    --  104.32 -45.00 -60.00   99
  7  ω    103.00 178.00   1.00    2.73    --  104.32  77.00  60.00   75
  8  ω     28.00 137.00   1.00    2.73    --  104.32 -77.00 -60.00  109
  9  ω    103.00 178.00   1.00    2.73    --  104.32  77.00   0.00   75
 10  ω     75.00 177.00   1.00    2.73    --  104.32  61.00  90.00  102
 11  ω    103.00 178.00   1.00    2.73    --  104.32  77.00  30.00   75
 12  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 150.00  100
 13  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00  30.00  100
 14  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00 -90.00  100
 15  ω     76.00 178.00   1.00    2.73    --  104.32  30.00-180.00  102
 16  ω     22.00 106.00   1.00    2.73    --  104.32 -95.00 120.00   84
 17  ω     75.00 100.00   1.00    2.73    --  104.32  61.00 -30.00   25
 18  ω     75.00 177.00   1.00    2.73    --  104.32  61.00 -90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0121864000
_diffrn_orient_matrix_UB_12      -0.0765346000
_diffrn_orient_matrix_UB_13      0.0577319000
_diffrn_orient_matrix_UB_21      0.0868248000
_diffrn_orient_matrix_UB_22      -0.0382337000
_diffrn_orient_matrix_UB_23      -0.0223108000
_diffrn_orient_matrix_UB_31      0.0736184000
_diffrn_orient_matrix_UB_32      0.0573505000
_diffrn_orient_matrix_UB_33      0.0615158000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5896
_reflns_number_total             7378
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+10.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          
"the one cryptate (and 3 BF4) in asymmetric unit is 'end for end' disordered."
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained planarity
 C5, C400, N300, N400, C700, C6
 with sigma of 0.1
 C16, C140, N120, N130
 with sigma of 0.1
 N130, N120, C140, C15, C16
 with sigma of 0.1
 C270, N800, N16, C240, C25
 with sigma of 0.1
 C14, N12, N13, C17, C16
 with sigma of 0.1
 C4, C5, C6, C7, N4, N3
 with sigma of 0.1
 C5, C6, C700, N400, N300, C400
 with sigma of 0.1
 C15, C16, C170, N130, N120, C140
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.2 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Zn1(0.8) Cu1(0.8) F1(0.8) N4(0.8) N3(0.8) N12(0.8) C700(0.2)
 N8(0.8) H16(0.8) H16A(0.2) C400(0.2) H15(0.8) H15A(0.2) H3B(0.2) H3A(0.8)
 N13(0.8) N9(0.8) H18(0.8) H18A(0.2) H13(0.8) H13A(0.2) H8B(0.2) H8A(0.8)
 H26A(0.2) H26(0.8) F4(0.8) H28A(0.2) H28(0.8) C270(0.2) C14(0.8) H25A(0.2)
 H25(0.8) H23A(0.2) H23(0.8) C240(0.2) H6B(0.2) H6A(0.8) C17(0.8) H5A(0.8)
 H5B(0.2) F3(0.8) Zn2(0.2) Cu2(0.2) N300(0.2) N130(0.2) N400(0.2) N120(0.2)
 N16(0.2) N800(0.2) F400(0.2) F300(0.2) F100(0.2) C170(0.2) C4(0.8) C7(0.8)
 C24(0.8) C27(0.8) C140(0.2)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C12(H12A,H12B), C21(H21A,H21B), C30(H30A,H30B), C11(H11A,
 H11B), C19(H19A,H19B), C29(H29A,H29B), C1(H1A,H1B), C9(H9A,H9B), C20(H20A,
 H20B), C10(H10A,H10B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C16(H16A), C15(H15), C15(H15A), C3(H3B), C3(H3A), C18(H18),
 C18(H18A), C13(H13), C13(H13A), C8(H8B), C8(H8A), C26(H26A), C26(H26),
 C28(H28A), C28(H28), C25(H25A), C25(H25), C23(H23A), C23(H23), C6(H6B),
 C6(H6A), C5(H5A), C5(H5B)
;
_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 0.37176(7) 0.63583(5) 0.32796(5) 0.02946(19) Uani 0.8 1 d . . P A 1
Cu1 Cu 0.69530(7) 0.50680(5) 0.31007(5) 0.0296(2) Uani 0.8 1 d . . P B 1
F7 F 0.0810(2) 0.29390(18) 0.39852(16) 0.0473(7) Uani 1 1 d . . . . .
F5 F 0.0763(2) 0.36382(18) 0.28977(15) 0.0475(6) Uani 1 1 d . . . . .
F8 F 0.1781(2) 0.41574(17) 0.40291(15) 0.0476(7) Uani 1 1 d . . . . .
F10 F 0.4974(2) 0.86891(18) 0.52937(17) 0.0516(7) Uani 1 1 d . . . . .
F6 F 0.2134(2) 0.28353(19) 0.35771(18) 0.0548(7) Uani 1 1 d . . . . .
F11 F 0.3608(2) 0.84385(18) 0.56258(18) 0.0545(8) Uani 1 1 d . . . . .
F9 F 0.3566(2) 0.9473(2) 0.47298(17) 0.0566(8) Uani 1 1 d . . . . .
F12 F 0.4468(3) 0.9731(2) 0.59591(17) 0.0609(8) Uani 1 1 d . . . . .
F2 F 0.6156(2) 0.3731(3) 0.08010(19) 0.0784(11) Uani 1 1 d . . . . .
N11 N 0.6652(2) 0.3766(2) 0.3015(2) 0.0325(8) Uani 1 1 d . . . . .
N5 N 0.3536(3) 0.7759(2) 0.3325(2) 0.0330(8) Uani 1 1 d . . . . .
N14 N 0.3383(2) 0.5921(2) 0.4295(2) 0.0334(8) Uani 1 1 d . . . . .
N10 N 0.6939(3) 0.5707(2) 0.2157(2) 0.0330(8) Uani 1 1 d . . . . .
N7 N 0.2365(2) 0.5884(2) 0.2446(2) 0.0345(8) Uani 1 1 d . . . . .
N2 N 0.7878(2) 0.5576(2) 0.4058(2) 0.0346(8) Uani 1 1 d . . . . .
N1 N 0.8470(2) 0.4541(2) 0.3019(2) 0.0334(8) Uani 1 1 d . . . . .
N6 N 0.1786(3) 0.6995(2) 0.3467(2) 0.0378(8) Uani 1 1 d . . . . .
F1 F 0.4548(4) 0.3387(5) 0.0251(3) 0.087(2) Uani 0.8 1 d . . P C 1
N4 N 0.5244(3) 0.6894(3) 0.3801(3) 0.0287(9) Uani 0.8 1 d . . P A 1
N3 N 0.6081(3) 0.6420(3) 0.3976(3) 0.0306(9) Uani 0.8 1 d . . P A 1
N12 N 0.4992(3) 0.4569(3) 0.3257(3) 0.0315(9) Uani 0.8 1 d . . P A 1
C700 C 0.540(2) 0.776(2) 0.3716(14) 0.023(8) Uiso 0.2 1 d . . P A 2
N8 N 0.4111(3) 0.6163(3) 0.2245(2) 0.0306(9) Uani 0.8 1 d . . P A 1
C16 C 0.4256(3) 0.3650(3) 0.4250(2) 0.0319(9) Uani 1 1 d . . . . .
H16 H 0.398206 0.335351 0.458391 0.038 Uiso 0.8 1 calc R U P D 1
H16A H 0.380009 0.333411 0.442813 0.038 Uiso 0.2 1 calc R U P E 2
C400 C 0.690(2) 0.692(2) 0.4037(14) 0.023(7) Uiso 0.2 1 d . . P A 2
C15 C 0.4845(3) 0.3211(3) 0.3916(2) 0.0326(9) Uani 1 1 d . . . . .
H15 H 0.497958 0.259081 0.399820 0.039 Uiso 0.8 1 calc R U P F 1
H15A H 0.480931 0.258125 0.384988 0.039 Uiso 0.2 1 calc R U P G 2
C3 C 0.7880(3) 0.6313(3) 0.4392(2) 0.0347(9) Uani 1 1 d . . . . .
H3B H 0.842135 0.649722 0.482045 0.042 Uiso 0.2 1 calc R U P A 2
H3A H 0.848649 0.652182 0.474547 0.042 Uiso 0.8 1 calc R U P A 1
N13 N 0.4399(3) 0.4972(3) 0.3577(3) 0.0316(9) Uani 0.8 1 d . . P A 1
N9 N 0.5036(3) 0.6211(3) 0.2218(2) 0.0310(9) Uani 0.8 1 d . . P A 1
C18 C 0.3586(3) 0.5116(3) 0.4501(3) 0.0391(10) Uani 1 1 d . . . . .
H18 H 0.342589 0.488015 0.491843 0.047 Uiso 0.8 1 calc R U P H 1
H18A H 0.322574 0.483649 0.478572 0.047 Uiso 0.2 1 calc R U P I 2
C13 C 0.6000(3) 0.3304(3) 0.3179(3) 0.0369(10) Uani 1 1 d . . . . .
H13 H 0.600436 0.267315 0.312426 0.044 Uiso 0.8 1 calc R U P J 1
H13A H 0.584560 0.271583 0.298454 0.044 Uiso 0.2 1 calc R U P K 2
C8 C 0.4319(3) 0.8219(3) 0.3591(2) 0.0356(9) Uani 1 1 d . . . . .
H8B H 0.428030 0.882985 0.371745 0.043 Uiso 0.2 1 calc R U P A 2
H8A H 0.428043 0.885274 0.359911 0.043 Uiso 0.8 1 calc R U P A 1
C26 C 0.3483(3) 0.5640(3) 0.0975(3) 0.0389(10) Uani 1 1 d . . . . .
H26A H 0.290014 0.564105 0.054059 0.047 Uiso 0.2 1 calc R U P L 2
H26 H 0.293610 0.545114 0.055292 0.047 Uiso 0.8 1 calc R U P M 1
F4 F 0.5162(3) 0.3697(4) 0.1477(3) 0.0778(13) Uani 0.8 1 d . . P C 1
C28 C 0.2412(3) 0.5743(3) 0.1792(3) 0.0407(10) Uani 1 1 d . . . . .
H28A H 0.182243 0.574122 0.136300 0.049 Uiso 0.2 1 calc R U P N 2
H28 H 0.183499 0.556643 0.138944 0.049 Uiso 0.8 1 calc R U P O 1
C270 C 0.345(3) 0.5571(17) 0.169(2) 0.039(10) Uiso 0.2 1 d . . P A 2
C22 C 0.7950(3) 0.5761(3) 0.2102(3) 0.0411(11) Uani 1 1 d . . . . .
H22A H 0.834478 0.621408 0.246296 0.049 Uiso 1 1 calc R U . . .
H22B H 0.790605 0.594768 0.158352 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5246(5) 0.3712(4) 0.3448(4) 0.0282(12) Uani 0.8 1 d . . P A 1
C25 C 0.4419(4) 0.5709(3) 0.0927(3) 0.0402(10) Uani 1 1 d . . . . .
H25A H 0.449985 0.578426 0.044632 0.048 Uiso 0.2 1 calc R U P P 2
H25 H 0.454043 0.558371 0.046734 0.048 Uiso 0.8 1 calc R U P Q 1
C23 C 0.6226(3) 0.5943(3) 0.1577(3) 0.0420(11) Uani 1 1 d . . . . .
H23A H 0.632004 0.627340 0.117226 0.050 Uiso 0.2 1 calc R U P R 2
H23 H 0.636474 0.611314 0.113298 0.050 Uiso 0.8 1 calc R U P S 1
C12 C 0.7326(3) 0.3286(3) 0.2696(3) 0.0425(11) Uani 1 1 d . . . . .
H12A H 0.712838 0.340950 0.214549 0.051 Uiso 1 1 calc R U . . .
H12B H 0.726507 0.263506 0.276332 0.051 Uiso 1 1 calc R U . . .
C240 C 0.525(2) 0.5668(18) 0.1583(19) 0.032(8) Uiso 0.2 1 d . . P A 2
C6 C 0.6164(3) 0.8230(3) 0.4208(3) 0.0414(11) Uani 1 1 d . . . . .
H6B H 0.610127 0.881029 0.439281 0.050 Uiso 0.2 1 calc R U P A 2
H6A H 0.617284 0.885503 0.429797 0.050 Uiso 0.8 1 calc R U P A 1
C17 C 0.4079(5) 0.4548(4) 0.4077(4) 0.0292(12) Uani 0.8 1 d . . P A 1
C21 C 0.8464(3) 0.4854(3) 0.2281(3) 0.0388(10) Uani 1 1 d . . . . .
H21A H 0.811110 0.441601 0.188674 0.047 Uiso 1 1 calc R U . . .
H21B H 0.915558 0.490562 0.227980 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1059(3) 0.6655(3) 0.2785(3) 0.0460(12) Uani 1 1 d . . . . .
H30A H 0.095616 0.709624 0.237192 0.055 Uiso 1 1 calc R U . . .
H30B H 0.041807 0.657101 0.287397 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8393(3) 0.3567(3) 0.3075(3) 0.0397(10) Uani 1 1 d . . . . .
H11A H 0.861890 0.338553 0.361512 0.048 Uiso 1 1 calc R U . . .
H11B H 0.882270 0.327029 0.282601 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2836(3) 0.6444(3) 0.4694(3) 0.0412(10) Uani 1 1 d . . . . .
H19A H 0.316508 0.702818 0.484980 0.049 Uiso 1 1 calc R U . . .
H19B H 0.283234 0.612070 0.515511 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7028(3) 0.7758(3) 0.4397(3) 0.0436(11) Uani 1 1 d . . . . .
H5A H 0.764854 0.804851 0.462331 0.052 Uiso 0.8 1 calc R U P A 1
H5B H 0.764608 0.797020 0.473121 0.052 Uiso 0.2 1 calc R U P A 2
C29 C 0.1388(3) 0.5768(3) 0.2545(3) 0.0420(11) Uani 1 1 d . . . . .
H29A H 0.143496 0.530821 0.293585 0.050 Uiso 1 1 calc R U . . .
H29B H 0.089373 0.556576 0.206245 0.050 Uiso 1 1 calc R U . . .
C1 C 0.9224(3) 0.4964(3) 0.3657(3) 0.0440(11) Uani 1 1 d . . . . .
H1A H 0.941194 0.554899 0.349697 0.053 Uiso 1 1 calc R U . . .
H1B H 0.982533 0.458369 0.382527 0.053 Uiso 1 1 calc R U . . .
C9 C 0.2583(3) 0.8235(3) 0.3043(3) 0.0419(11) Uani 1 1 d . . . . .
H9A H 0.224920 0.809096 0.250064 0.050 Uiso 1 1 calc R U . . .
H9B H 0.270213 0.888757 0.308713 0.050 Uiso 1 1 calc R U . . .
F3 F 0.5613(4) 0.2434(3) 0.1101(4) 0.0992(19) Uani 0.8 1 d . . P C 1
C20 C 0.1781(3) 0.6586(3) 0.4173(3) 0.0428(11) Uani 1 1 d . . . . .
H20A H 0.142993 0.600518 0.406370 0.051 Uiso 1 1 calc R U . . .
H20B H 0.142430 0.697767 0.442284 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1917(3) 0.7966(3) 0.3497(3) 0.0450(12) Uani 1 1 d . . . . .
H10A H 0.222147 0.815955 0.403033 0.054 Uiso 1 1 calc R U . . .
H10B H 0.126267 0.826189 0.328465 0.054 Uiso 1 1 calc R U . . .
C2 C 0.8828(3) 0.5099(4) 0.4310(3) 0.0511(13) Uani 1 1 d . . . . .
H2A H 0.873850 0.451099 0.452044 0.061 Uiso 1 1 calc R U . . .
H2B H 0.931613 0.544525 0.471668 0.061 Uiso 1 1 calc R U . . .
B3 B 0.4153(4) 0.9091(3) 0.5399(3) 0.0342(10) Uani 1 1 d . . . . .
B2 B 0.1364(4) 0.3386(3) 0.3612(3) 0.0378(11) Uani 1 1 d . . . . .
B1 B 0.5343(5) 0.3267(5) 0.0851(4) 0.0568(16) Uani 1 1 d . . . . .
Zn2 Zn 0.6515(2) 0.52153(19) 0.31583(17) 0.0247(6) Uani 0.2 1 d . . P A 2
Cu2 Cu 0.3304(3) 0.6431(2) 0.3374(2) 0.0277(8) Uani 0.2 1 d . . P A 2
N300 N 0.6261(11) 0.6519(10) 0.3602(9) 0.021(3) Uiso 0.2 1 d . . P A 2
N130 N 0.5009(10) 0.5063(9) 0.4078(8) 0.019(3) Uani 0.2 1 d . . P A 2
N400 N 0.5407(12) 0.6941(10) 0.3386(9) 0.024(3) Uani 0.2 1 d . . P A 2
N120 N 0.5580(10) 0.4600(10) 0.3757(7) 0.020(3) Uiso 0.2 1 d . . P A 2
N16 N 0.5149(13) 0.5428(9) 0.2248(9) 0.028(4) Uani 0.2 1 d . . P A 2
N800 N 0.4241(12) 0.5408(9) 0.2304(9) 0.026(3) Uani 0.2 1 d . . P A 2
F400 F 0.5301(9) 0.2777(10) 0.1437(7) 0.039(3) Uani 0.2 1 d . . P C 2
F300 F 0.5138(12) 0.2513(11) 0.0203(9) 0.066(5) Uani 0.2 1 d . . P C 2
F100 F 0.4420(16) 0.3680(12) 0.0573(15) 0.068(7) Uani 0.2 1 d . . P C 2
C170 C 0.4350(15) 0.4598(17) 0.4321(10) 0.017(6) Uiso 0.2 1 d . . P A 2
C4 C 0.6991(5) 0.6849(5) 0.4255(4) 0.0284(15) Uani 0.8 1 d . . P A 1
C7 C 0.5268(5) 0.7782(4) 0.3882(4) 0.0287(14) Uani 0.8 1 d . . P A 1
C24 C 0.5171(5) 0.5965(5) 0.1566(4) 0.0330(15) Uani 0.8 1 d . . P A 1
C27 C 0.3363(5) 0.5855(5) 0.1657(4) 0.0331(15) Uani 0.8 1 d . . P A 1
C140 C 0.5473(19) 0.371(2) 0.3689(12) 0.025(7) Uiso 0.2 1 d . . 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
Zn1 N5 2.117(3) . ?
Zn1 N14 2.204(4) . ?
Zn1 N7 2.160(4) . ?
Zn1 N4 2.219(4) . ?
Zn1 N8 2.205(4) . ?
Zn1 N13 2.280(4) . ?
Cu1 N11 1.990(3) . ?
Cu1 N10 2.001(4) . ?
Cu1 N2 1.988(4) . ?
Cu1 N1 2.355(3) . ?
F7 B2 1.388(6) . ?
F5 B2 1.378(6) . ?
F8 B2 1.409(6) . ?
F10 B3 1.389(5) . ?
F6 B2 1.392(6) . ?
F11 B3 1.398(5) . ?
F9 B3 1.378(6) . ?
F12 B3 1.378(6) . ?
F2 B1 1.381(7) . ?
N11 C13 1.273(5) . ?
N11 C12 1.475(5) . ?
N11 Zn2 2.202(4) . ?
N5 C8 1.266(6) . ?
N5 C9 1.469(5) . ?
N5 Cu2 2.022(5) . ?
N14 C18 1.269(5) . ?
N14 C19 1.470(5) . ?
N14 Cu2 1.851(5) . ?
N10 C22 1.481(5) . ?
N10 C23 1.267(6) . ?
N10 Zn2 2.272(4) . ?
N7 C28 1.264(6) . ?
N7 C29 1.475(5) . ?
N7 Cu2 1.984(5) . ?
N2 C3 1.268(6) . ?
N2 C2 1.464(5) . ?
N2 Zn2 2.175(5) . ?
N1 C21 1.453(6) . ?
N1 C11 1.468(5) . ?
N1 C1 1.460(6) . ?
N6 C30 1.442(6) . ?
N6 C20 1.457(6) . ?
N6 C10 1.463(6) . ?
N6 Cu2 2.382(5) . ?
F1 B1 1.317(8) . ?
N4 N3 1.333(6) . ?
N4 C7 1.337(8) . ?
N3 C4 1.385(8) . ?
N12 N13 1.330(6) . ?
N12 C14 1.349(8) . ?
C700 C8 1.63(3) . ?
C700 C6 1.37(3) . ?
C700 N400 1.37(4) . ?
N8 N9 1.338(6) . ?
N8 C27 1.335(8) . ?
C16 H16 0.9500 . ?
C16 H16A 0.9500 . ?
C16 C15 1.368(6) . ?
C16 C17 1.386(7) . ?
C16 C170 1.43(3) . ?
C400 C3 1.61(3) . ?
C400 C5 1.41(3) . ?
C400 N300 1.16(4) . ?
C15 H15 0.9500 . ?
C15 H15A 0.9500 . ?
C15 C14 1.410(8) . ?
C15 C140 1.34(3) . ?
C3 H3B 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.450(9) . ?
N13 C17 1.329(7) . ?
N9 C24 1.347(8) . ?
C18 H18 0.9500 . ?
C18 H18A 0.9500 . ?
C18 C17 1.489(8) . ?
C18 C170 1.46(2) . ?
C13 H13 0.9500 . ?
C13 H13A 0.9500 . ?
C13 C14 1.463(8) . ?
C13 C140 1.52(3) . ?
C8 H8B 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C7 1.437(8) . ?
C26 H26A 0.9500 . ?
C26 H26 0.9500 . ?
C26 C270 1.35(4) . ?
C26 C25 1.371(6) . ?
C26 C27 1.380(9) . ?
F4 B1 1.432(8) . ?
C28 H28A 0.9500 . ?
C28 H28 0.9500 . ?
C28 C270 1.58(4) . ?
C28 C27 1.469(8) . ?
C270 N800 1.34(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.527(6) . ?
C25 H25A 0.9500 . ?
C25 H25 0.9500 . ?
C25 C240 1.40(3) . ?
C25 C24 1.370(8) . ?
C23 H23A 0.9500 . ?
C23 H23 0.9500 . ?
C23 C240 1.45(3) . ?
C23 C24 1.498(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.510(6) . ?
C240 N16 1.35(4) . ?
C6 H6B 0.9500 . ?
C6 H6A 0.9500 . ?
C6 C5 1.362(7) . ?
C6 C7 1.392(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.524(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(6) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C5 C4 1.383(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(6) . ?
F3 B1 1.341(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
B1 F400 1.335(14) . ?
B1 F300 1.609(17) . ?
B1 F100 1.39(2) . ?
Zn2 N300 2.197(15) . ?
Zn2 N120 2.206(14) . ?
Zn2 N16 2.143(17) . ?
N300 N400 1.31(2) . ?
N130 N120 1.35(2) . ?
N130 C170 1.36(3) . ?
N120 C140 1.35(4) . ?
N16 N800 1.33(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N14 101.25(13) . . ?
N5 Zn1 N7 105.21(14) . . ?
N5 Zn1 N4 74.94(14) . . ?
N5 Zn1 N8 103.66(14) . . ?
N5 Zn1 N13 159.87(16) . . ?
N14 Zn1 N4 100.94(16) . . ?
N14 Zn1 N13 73.54(14) . . ?
N7 Zn1 N14 97.32(14) . . ?
N7 Zn1 N4 161.35(16) . . ?
N7 Zn1 N8 75.51(15) . . ?
N7 Zn1 N13 94.81(15) . . ?
N4 Zn1 N13 86.82(16) . . ?
N8 Zn1 N14 155.09(14) . . ?
N8 Zn1 N4 86.27(17) . . ?
N8 Zn1 N13 83.20(15) . . ?
N11 Cu1 N10 117.30(15) . . ?
N11 Cu1 N1 81.14(13) . . ?
N10 Cu1 N1 80.99(14) . . ?
N2 Cu1 N11 120.49(16) . . ?
N2 Cu1 N10 114.85(15) . . ?
N2 Cu1 N1 80.58(13) . . ?
C13 N11 Cu1 131.8(3) . . ?
C13 N11 C12 117.3(3) . . ?
C13 N11 Zn2 113.8(3) . . ?
C12 N11 Cu1 110.9(3) . . ?
C12 N11 Zn2 128.6(3) . . ?
C8 N5 Zn1 116.8(3) . . ?
C8 N5 C9 117.9(4) . . ?
C8 N5 Cu2 130.8(3) . . ?
C9 N5 Zn1 125.2(3) . . ?
C9 N5 Cu2 110.3(3) . . ?
C18 N14 Zn1 116.8(3) . . ?
C18 N14 C19 117.2(4) . . ?
C18 N14 Cu2 127.7(3) . . ?
C19 N14 Zn1 125.6(3) . . ?
C19 N14 Cu2 111.9(3) . . ?
C22 N10 Cu1 111.2(3) . . ?
C22 N10 Zn2 127.3(3) . . ?
C23 N10 Cu1 131.1(3) . . ?
C23 N10 C22 116.7(4) . . ?
C23 N10 Zn2 115.9(3) . . ?
C28 N7 Zn1 115.6(3) . . ?
C28 N7 C29 117.2(4) . . ?
C28 N7 Cu2 132.7(3) . . ?
C29 N7 Zn1 127.1(3) . . ?
C29 N7 Cu2 109.3(3) . . ?
C3 N2 Cu1 132.0(3) . . ?
C3 N2 C2 114.5(4) . . ?
C3 N2 Zn2 116.9(3) . . ?
C2 N2 Cu1 111.8(3) . . ?
C2 N2 Zn2 128.5(3) . . ?
C21 N1 Cu1 103.7(2) . . ?
C21 N1 C11 114.2(4) . . ?
C21 N1 C1 114.0(3) . . ?
C11 N1 Cu1 103.6(2) . . ?
C1 N1 Cu1 104.2(2) . . ?
C1 N1 C11 115.1(4) . . ?
C30 N6 C20 115.7(4) . . ?
C30 N6 C10 115.5(4) . . ?
C30 N6 Cu2 102.4(3) . . ?
C20 N6 C10 114.9(4) . . ?
C20 N6 Cu2 101.2(3) . . ?
C10 N6 Cu2 104.3(3) . . ?
N3 N4 Zn1 125.8(3) . . ?
N3 N4 C7 120.9(5) . . ?
C7 N4 Zn1 113.2(4) . . ?
N4 N3 C4 119.8(5) . . ?
N13 N12 C14 117.9(4) . . ?
C6 C700 C8 112(2) . . ?
C6 C700 N400 130(2) . . ?
N400 C700 C8 118(2) . . ?
N9 N8 Zn1 124.5(3) . . ?
C27 N8 Zn1 113.7(4) . . ?
C27 N8 N9 121.1(5) . . ?
C15 C16 H16 121.6 . . ?
C15 C16 H16A 121.1 . . ?
C15 C16 C17 116.8(4) . . ?
C15 C16 C170 117.9(10) . . ?
C17 C16 H16 121.6 . . ?
C170 C16 H16A 121.1 . . ?
C5 C400 C3 110(2) . . ?
N300 C400 C3 112(2) . . ?
N300 C400 C5 138(3) . . ?
C16 C15 H15 121.2 . . ?
C16 C15 H15A 121.4 . . ?
C16 C15 C14 117.7(4) . . ?
C14 C15 H15 121.2 . . ?
C140 C15 C16 117.2(14) . . ?
C140 C15 H15A 121.4 . . ?
N2 C3 C400 115.1(12) . . ?
N2 C3 H3B 122.5 . . ?
N2 C3 H3A 118.8 . . ?
N2 C3 C4 122.3(5) . . ?
C400 C3 H3B 122.5 . . ?
C4 C3 H3A 118.8 . . ?
N12 N13 Zn1 125.9(3) . . ?
C17 N13 Zn1 112.8(4) . . ?
C17 N13 N12 121.1(4) . . ?
N8 N9 C24 117.3(5) . . ?
N14 C18 H18 120.7 . . ?
N14 C18 H18A 118.5 . . ?
N14 C18 C17 118.7(4) . . ?
N14 C18 C170 123.0(10) . . ?
C17 C18 H18 120.7 . . ?
C170 C18 H18A 118.5 . . ?
N11 C13 H13 118.8 . . ?
N11 C13 H13A 120.4 . . ?
N11 C13 C14 122.3(4) . . ?
N11 C13 C140 119.2(13) . . ?
C14 C13 H13 118.8 . . ?
C140 C13 H13A 120.4 . . ?
N5 C8 C700 119.4(12) . . ?
N5 C8 H8B 120.3 . . ?
N5 C8 H8A 120.0 . . ?
N5 C8 C7 119.9(4) . . ?
C700 C8 H8B 120.3 . . ?
C7 C8 H8A 120.0 . . ?
C270 C26 H26A 122.6 . . ?
C270 C26 C25 114.7(16) . . ?
C25 C26 H26A 122.6 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.7(5) . . ?
C27 C26 H26 121.1 . . ?
N7 C28 H28A 120.0 . . ?
N7 C28 H28 120.2 . . ?
N7 C28 C270 119.9(14) . . ?
N7 C28 C27 119.7(5) . . ?
C270 C28 H28A 120.0 . . ?
C27 C28 H28 120.2 . . ?
C26 C270 C28 116(3) . . ?
N800 C270 C26 125(3) . . ?
N800 C270 C28 119(3) . . ?
N10 C22 H22A 109.6 . . ?
N10 C22 H22B 109.6 . . ?
N10 C22 C21 110.1(3) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
N12 C14 C15 122.7(5) . . ?
N12 C14 C13 118.0(5) . . ?
C15 C14 C13 119.2(5) . . ?
C26 C25 H25A 119.8 . . ?
C26 C25 H25 121.2 . . ?
C26 C25 C240 120.3(14) . . ?
C240 C25 H25A 119.8 . . ?
C24 C25 C26 117.6(5) . . ?
C24 C25 H25 121.2 . . ?
N10 C23 H23A 122.8 . . ?
N10 C23 H23 118.8 . . ?
N10 C23 C240 114.4(14) . . ?
N10 C23 C24 122.4(5) . . ?
C240 C23 H23A 122.8 . . ?
C24 C23 H23 118.8 . . ?
N11 C12 H12A 109.3 . . ?
N11 C12 H12B 109.3 . . ?
N11 C12 C11 111.4(4) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C25 C240 C23 121(2) . . ?
N16 C240 C25 120(2) . . ?
N16 C240 C23 119(3) . . ?
C700 C6 H6B 124.5 . . ?
C5 C6 C700 111.0(13) . . ?
C5 C6 H6B 124.5 . . ?
C5 C6 H6A 120.5 . . ?
C5 C6 C7 119.0(5) . . ?
C7 C6 H6A 120.5 . . ?
C16 C17 C18 120.7(5) . . ?
N13 C17 C16 123.2(5) . . ?
N13 C17 C18 115.8(5) . . ?
N1 C21 C22 110.2(3) . . ?
N1 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N6 C30 H30A 109.3 . . ?
N6 C30 H30B 109.3 . . ?
N6 C30 C29 111.5(4) . . ?
H30A C30 H30B 108.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
N1 C11 C12 109.3(3) . . ?
N1 C11 H11A 109.8 . . ?
N1 C11 H11B 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N14 C19 H19A 109.8 . . ?
N14 C19 H19B 109.8 . . ?
N14 C19 C20 109.3(4) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C400 C5 H5B 124.0 . . ?
C6 C5 C400 112.0(14) . . ?
C6 C5 H5A 120.5 . . ?
C6 C5 H5B 124.0 . . ?
C6 C5 C4 119.1(5) . . ?
C4 C5 H5A 120.5 . . ?
N7 C29 C30 109.3(4) . . ?
N7 C29 H29A 109.8 . . ?
N7 C29 H29B 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.2(4) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N5 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
N5 C9 C10 110.2(4) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N6 C20 C19 109.9(3) . . ?
N6 C20 H20A 109.7 . . ?
N6 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N6 C10 C9 109.7(4) . . ?
N6 C10 H10A 109.7 . . ?
N6 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C2 C1 111.0(4) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
F10 B3 F11 108.7(3) . . ?
F9 B3 F10 109.7(4) . . ?
F9 B3 F11 109.5(4) . . ?
F9 B3 F12 110.4(4) . . ?
F12 B3 F10 109.3(4) . . ?
F12 B3 F11 109.2(4) . . ?
F7 B2 F8 108.9(4) . . ?
F7 B2 F6 109.1(4) . . ?
F5 B2 F7 110.1(4) . . ?
F5 B2 F8 109.0(4) . . ?
F5 B2 F6 111.3(4) . . ?
F6 B2 F8 108.4(4) . . ?
F2 B1 F4 102.2(6) . . ?
F2 B1 F300 104.5(7) . . ?
F2 B1 F100 117.5(9) . . ?
F1 B1 F2 112.3(5) . . ?
F1 B1 F4 107.2(5) . . ?
F1 B1 F3 119.4(7) . . ?
F3 B1 F2 109.9(5) . . ?
F3 B1 F4 104.0(6) . . ?
F400 B1 F2 126.8(8) . . ?
F400 B1 F300 100.7(10) . . ?
F400 B1 F100 104.9(11) . . ?
F100 B1 F300 96.8(12) . . ?
N11 Zn2 N10 99.26(17) . . ?
N11 Zn2 N120 75.1(4) . . ?
N2 Zn2 N11 104.23(19) . . ?
N2 Zn2 N10 98.21(17) . . ?
N2 Zn2 N300 72.9(4) . . ?
N2 Zn2 N120 104.3(4) . . ?
N300 Zn2 N11 162.4(4) . . ?
N300 Zn2 N10 98.4(4) . . ?
N300 Zn2 N120 88.6(6) . . ?
N120 Zn2 N10 157.5(4) . . ?
N16 Zn2 N11 98.2(4) . . ?
N16 Zn2 N10 73.6(5) . . ?
N16 Zn2 N2 157.1(4) . . ?
N16 Zn2 N300 87.0(6) . . ?
N16 Zn2 N120 85.5(6) . . ?
N5 Cu2 N6 79.71(18) . . ?
N14 Cu2 N5 119.1(2) . . ?
N14 Cu2 N7 117.4(2) . . ?
N14 Cu2 N6 81.71(19) . . ?
N7 Cu2 N5 116.0(2) . . ?
N7 Cu2 N6 80.99(19) . . ?
C400 N300 Zn2 121.9(19) . . ?
C400 N300 N400 114(2) . . ?
N400 N300 Zn2 124.4(12) . . ?
N120 N130 C170 118.0(16) . . ?
N300 N400 C700 116.0(19) . . ?
N130 N120 Zn2 124.4(11) . . ?
C140 N120 Zn2 115.8(16) . . ?
C140 N120 N130 119.0(18) . . ?
C240 N16 Zn2 114.9(18) . . ?
N800 N16 C240 119(2) . . ?
N800 N16 Zn2 125.8(12) . . ?
N16 N800 C270 119(2) . . ?
C16 C170 C18 119.6(17) . . ?
N130 C170 C16 122.0(18) . . ?
N130 C170 C18 117.1(18) . . ?
N3 C4 C3 117.7(6) . . ?
N3 C4 C5 120.0(6) . . ?
C5 C4 C3 122.3(6) . . ?
N4 C7 C8 115.1(6) . . ?
N4 C7 C6 120.9(6) . . ?
C6 C7 C8 124.0(5) . . ?
N9 C24 C25 124.0(6) . . ?
N9 C24 C23 116.0(5) . . ?
C25 C24 C23 120.0(6) . . ?
N8 C27 C26 122.1(6) . . ?
N8 C27 C28 115.5(6) . . ?
C26 C27 C28 122.5(6) . . ?
C15 C140 C13 120(2) . . ?
C15 C140 N120 126(2) . . ?
N120 C140 C13 113(2) . . ?

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 C8 C7 -3.3(6) . . . . ?
Zn1 N5 C9 C10 64.3(5) . . . . ?
Zn1 N14 C18 C17 3.4(6) . . . . ?
Zn1 N14 C19 C20 64.0(4) . . . . ?
Zn1 N7 C28 C27 3.6(6) . . . . ?
Zn1 N7 C29 C30 57.0(5) . . . . ?
Zn1 N4 N3 C4 175.8(4) . . . . ?
Zn1 N4 C7 C8 -2.4(7) . . . . ?
Zn1 N4 C7 C6 179.1(5) . . . . ?
Zn1 N8 N9 C24 171.8(4) . . . . ?
Zn1 N8 C27 C26 -176.0(5) . . . . ?
Zn1 N8 C27 C28 2.8(7) . . . . ?
Zn1 N13 C17 C16 169.0(5) . . . . ?
Zn1 N13 C17 C18 -16.3(7) . . . . ?
Cu1 N11 C13 C14 3.9(8) . . . . ?
Cu1 N11 C12 C11 46.6(5) . . . . ?
Cu1 N10 C22 C21 46.1(4) . . . . ?
Cu1 N10 C23 C24 14.9(7) . . . . ?
Cu1 N2 C3 C4 21.0(7) . . . . ?
Cu1 N2 C2 C1 46.8(5) . . . . ?
Cu1 N1 C21 C22 34.6(4) . . . . ?
Cu1 N1 C11 C12 34.2(4) . . . . ?
Cu1 N1 C1 C2 31.5(4) . . . . ?
N11 C13 C14 N12 24.9(9) . . . . ?
N11 C13 C14 C15 -152.6(5) . . . . ?
N11 C13 C140 C15 -174.7(11) . . . . ?
N11 C13 C140 N120 16.0(15) . . . . ?
N11 C12 C11 N1 -55.3(5) . . . . ?
N5 C8 C7 N4 3.9(8) . . . . ?
N5 C8 C7 C6 -177.7(5) . . . . ?
N5 C9 C10 N6 -56.1(5) . . . . ?
N14 C18 C17 C16 -175.8(5) . . . . ?
N14 C18 C17 N13 9.3(8) . . . . ?
N14 C18 C170 C16 -151.7(9) . . . . ?
N14 C18 C170 N130 15.3(17) . . . . ?
N14 C19 C20 N6 -54.8(5) . . . . ?
N10 C22 C21 N1 -55.2(5) . . . . ?
N10 C23 C240 C25 -166.5(15) . . . . ?
N10 C23 C240 N16 18(2) . . . . ?
N10 C23 C24 N9 35.6(9) . . . . ?
N10 C23 C24 C25 -142.0(6) . . . . ?
N7 C28 C270 C26 -164.6(13) . . . . ?
N7 C28 C270 N800 13(2) . . . . ?
N7 C28 C27 N8 -4.4(9) . . . . ?
N7 C28 C27 C26 174.4(5) . . . . ?
N2 C3 C4 N3 23.2(8) . . . . ?
N2 C3 C4 C5 -157.2(5) . . . . ?
N1 C1 C2 N2 -53.0(6) . . . . ?
N6 C30 C29 N7 -56.5(5) . . . . ?
N4 N3 C4 C3 -176.2(5) . . . . ?
N4 N3 C4 C5 4.2(9) . . . . ?
N3 N4 C7 C8 173.2(5) . . . . ?
N3 N4 C7 C6 -5.3(10) . . . . ?
N12 N13 C17 C16 -6.0(9) . . . . ?
N12 N13 C17 C18 168.7(5) . . . . ?
C700 C6 C5 C400 -0.1(10) . . . . ?
N8 N9 C24 C25 2.9(9) . . . . ?
N8 N9 C24 C23 -174.5(5) . . . . ?
C16 C15 C14 N12 -6.9(9) . . . . ?
C16 C15 C14 C13 170.4(5) . . . . ?
C16 C15 C140 C13 -167.9(10) . . . . ?
C16 C15 C140 N120 0.0(18) . . . . ?
C400 N300 N400 C700 -1(2) . . . . ?
C15 C16 C17 N13 4.3(8) . . . . ?
C15 C16 C17 C18 -170.2(5) . . . . ?
C15 C16 C170 C18 165.4(9) . . . . ?
C15 C16 C170 N130 -0.9(16) . . . . ?
C3 N2 C2 C1 -119.8(4) . . . . ?
C3 C400 C5 C6 -169.6(8) . . . . ?
C3 C400 N300 Zn2 -12.2(14) . . . . ?
C3 C400 N300 N400 170.4(15) . . . . ?
N13 N12 C14 C15 5.4(9) . . . . ?
N13 N12 C14 C13 -171.9(5) . . . . ?
N9 N8 C27 C26 -5.4(10) . . . . ?
N9 N8 C27 C28 173.4(5) . . . . ?
C18 N14 C19 C20 -107.8(5) . . . . ?
C18 N14 Cu2 N5 -154.8(4) . . . . ?
C18 N14 Cu2 N7 56.6(5) . . . . ?
C18 N14 Cu2 N6 131.9(4) . . . . ?
C13 N11 C12 C11 -133.8(4) . . . . ?
C8 N5 C9 C10 -118.5(4) . . . . ?
C8 C700 C6 C5 170.1(9) . . . . ?
C8 C700 N400 N300 -168.7(13) . . . . ?
C26 C270 N800 N16 9(2) . . . . ?
C26 C25 C240 C23 -165.4(14) . . . . ?
C26 C25 C240 N16 10(3) . . . . ?
C26 C25 C24 N9 -4.8(9) . . . . ?
C26 C25 C24 C23 172.5(5) . . . . ?
C28 N7 C29 C30 -118.4(5) . . . . ?
C28 C270 N800 N16 -167.6(17) . . . . ?
C270 C26 C25 C240 2.6(18) . . . . ?
C22 N10 C23 C240 164.9(13) . . . . ?
C22 N10 C23 C24 -177.0(5) . . . . ?
C14 N12 N13 Zn1 -173.3(4) . . . . ?
C14 N12 N13 C17 1.0(8) . . . . ?
C25 C26 C270 C28 164.6(12) . . . . ?
C25 C26 C270 N800 -12(3) . . . . ?
C25 C26 C27 N8 3.3(9) . . . . ?
C25 C26 C27 C28 -175.4(5) . . . . ?
C25 C240 N16 Zn2 171.6(15) . . . . ?
C25 C240 N16 N800 -13(3) . . . . ?
C23 N10 C22 C21 -124.3(4) . . . . ?
C23 C240 N16 Zn2 -13(2) . . . . ?
C23 C240 N16 N800 162.0(16) . . . . ?
C12 N11 C13 C14 -175.5(5) . . . . ?
C12 N11 C13 C140 164.3(10) . . . . ?
C240 N16 N800 C270 4.3(18) . . . . ?
C6 C700 C8 N5 -161.3(9) . . . . ?
C6 C700 N400 N300 4(3) . . . . ?
C6 C5 C4 N3 -4.7(8) . . . . ?
C6 C5 C4 C3 175.7(5) . . . . ?
C17 C16 C15 C14 2.0(7) . . . . ?
C21 N1 C11 C12 -78.0(4) . . . . ?
C21 N1 C1 C2 143.9(4) . . . . ?
C30 N6 C20 C19 139.3(4) . . . . ?
C30 N6 C10 C9 -80.2(5) . . . . ?
C11 N1 C21 C22 146.7(4) . . . . ?
C11 N1 C1 C2 -81.3(5) . . . . ?
C19 N14 C18 C17 175.9(4) . . . . ?
C19 N14 C18 C170 -162.1(9) . . . . ?
C19 N14 Cu2 N5 46.5(4) . . . . ?
C19 N14 Cu2 N7 -102.1(3) . . . . ?
C19 N14 Cu2 N6 -26.8(3) . . . . ?
C5 C400 C3 N2 -173.3(7) . . . . ?
C5 C400 N300 Zn2 175.0(14) . . . . ?
C5 C400 N300 N400 -2(2) . . . . ?
C5 C6 C7 N4 4.6(9) . . . . ?
C5 C6 C7 C8 -173.6(5) . . . . ?
C29 N7 C28 C270 -161.9(12) . . . . ?
C29 N7 C28 C27 179.5(5) . . . . ?
C1 N1 C21 C22 -78.1(4) . . . . ?
C1 N1 C11 C12 147.3(4) . . . . ?
C9 N5 C8 C700 -165.0(8) . . . . ?
C9 N5 C8 C7 179.3(5) . . . . ?
C20 N6 C30 C29 -78.8(5) . . . . ?
C20 N6 C10 C9 141.2(4) . . . . ?
C10 N6 C30 C29 142.9(4) . . . . ?
C10 N6 C20 C19 -82.2(5) . . . . ?
C2 N2 C3 C400 171.1(8) . . . . ?
C2 N2 C3 C4 -175.8(5) . . . . ?
Zn2 N11 C13 C140 -21.1(10) . . . . ?
Zn2 N11 C12 C11 52.5(5) . . . . ?
Zn2 N10 C22 C21 54.1(5) . . . . ?
Zn2 N10 C23 C240 -13.7(13) . . . . ?
Zn2 N2 C3 C400 -5.8(8) . . . . ?
Zn2 N2 C2 C1 56.6(6) . . . . ?
Zn2 N300 N400 C700 -178.8(11) . . . . ?
Zn2 N120 C140 C15 -170.8(14) . . . . ?
Zn2 N120 C140 C13 -2.2(14) . . . . ?
Zn2 N16 N800 C270 178.7(14) . . . . ?
Cu2 N5 C8 C700 27.4(10) . . . . ?
Cu2 N5 C9 C10 51.5(5) . . . . ?
Cu2 N14 C18 C170 40.1(10) . . . . ?
Cu2 N14 C19 C20 53.4(4) . . . . ?
Cu2 N7 C28 C270 29.8(13) . . . . ?
Cu2 N7 C29 C30 52.5(4) . . . . ?
Cu2 N6 C30 C29 30.2(4) . . . . ?
Cu2 N6 C20 C19 29.5(4) . . . . ?
Cu2 N6 C10 C9 31.4(5) . . . . ?
N300 C400 C3 N2 11.8(13) . . . . ?
N300 C400 C5 C6 3.3(19) . . . . ?
N130 N120 C140 C15 -0.4(16) . . . . ?
N130 N120 C140 C13 168.2(14) . . . . ?
N400 C700 C8 N5 13.1(17) . . . . ?
N400 C700 C6 C5 -3.4(19) . . . . ?
N120 N130 C170 C16 0(2) . . . . ?
N120 N130 C170 C18 -166.2(11) . . . . ?
C170 C16 C15 C140 0.6(12) . . . . ?
C170 N130 N120 Zn2 169.6(11) . . . . ?
C170 N130 N120 C140 0.2(15) . . . . ?
C7 N4 N3 C4 0.8(8) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C27 N8 N9 C24 2.2(8) . . . . ?
C27 C26 C25 C24 1.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.360
_oxdiff_exptl_absorpt_empirical_full_min 0.751
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: from MeCN by vapour diffusion of diethylether'
####################################################################### 
# 
# 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_vxsznli
_database_code_depnum_ccdc_archive 'CCDC 2368213'
loop_
_audit_author_name
_audit_author_address
'Varinder Singh and Sally Brooker'
;University of Otago 
New Zealand
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'monometallic Zn(II) cryptate'
_chemical_name_systematic        '[Zn(II)Li](BF4)2'
_chemical_formula_moiety         'C30 H36 N14 Zn, 2(B F4)'
_chemical_formula_sum            'C30 H36 B2 F8 N14 Zn'
_chemical_formula_weight         831.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H36N14ZnB2F8
_chemical_oxdiff_usercomment     M777
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.5340(2)
_cell_length_b                   13.1923(4)
_cell_length_c                   28.9592(6)
_cell_angle_alpha                85.359(2)
_cell_angle_beta                 87.624(2)
_cell_angle_gamma                76.780(2)
_cell_volume                     3533.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24179
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.6680
_cell_measurement_theta_min      3.8310
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.177
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.922
_diffrn_reflns_theta_min         3.451
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -130.00 -39.00   1.00    1.00    --  -42.04-178.00-180.00   91
  2  ω    -70.00  31.00   1.00    1.00    --  -42.04  57.00-180.00  101
  3  ω   -114.00 -14.00   1.00    1.00    --  -42.04 -57.00  30.00  100
  4  ω    -21.00  75.00   1.00    1.00    --   42.04 -77.00 -90.00   96
  5  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00  30.00   84
  6  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00 -30.00   84
  7  ω     28.00 133.00   1.00    1.00    --  104.32 -30.00 -60.00  105
  8  ω    103.00 178.00   1.00    1.00    --  104.32  77.00-120.00   75
  9  ω     32.00 133.00   1.00    1.00    --  104.32 -61.00  90.00  101
 10  ω     23.00 157.00   1.00    1.00    --  104.32 -15.00  90.00  134
 11  ω     22.00 106.00   1.00    1.00    --  104.32 -95.00 120.00   84
 12  ω     31.00 112.00   1.00    1.00    --  104.32-125.00 -90.00   81
 13  ω     31.00 130.00   1.00    1.00    --  104.32 -45.00  30.00   99
 14  ω     28.00 133.00   1.00    1.00    --  104.32 -30.00-150.00  105
 15  ω    103.00 178.00   1.00    1.00    --  104.32  77.00  90.00   75
 16  ω    103.00 178.00   1.00    1.00    --  104.32  77.00   0.00   75
 17  ω     29.00 110.00   1.00    1.00    --  104.32-114.00 -65.46   81
 18  ω   -116.00 -18.00   1.00    1.00    --  -42.04 -38.00-150.00   98
 19  ω      8.00  34.00   1.00    1.00    --   42.04  83.00  -1.92   26
 20  ω      9.00  42.00   1.00    1.00    --   42.04  79.00-139.39   33
 21  ω      8.00  42.00   1.00    1.00    --   42.04  82.00 -75.13   34
 22  ω      9.00  42.00   1.00    1.00    --   42.04  80.00 170.61   33
 23  ω     76.00 178.00   1.00    1.00    --  104.32  30.00 -30.00  102
 24  ω     52.00 178.00   1.00    1.00    --  104.32  15.00-150.00  126
 25  ω     75.00 136.00   1.00    1.00    --  104.32  61.00  30.00   61
 26  ω     75.00 177.00   1.00    1.00    --  104.32  61.00-120.00  102
 27  ω     75.00 177.00   1.00    1.00    --  104.32  61.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0283704000
_diffrn_orient_matrix_UB_12      0.1070315000
_diffrn_orient_matrix_UB_13      -0.0175951000
_diffrn_orient_matrix_UB_21      -0.1536028000
_diffrn_orient_matrix_UB_22      0.0331654000
_diffrn_orient_matrix_UB_23      -0.0189920000
_diffrn_orient_matrix_UB_31      -0.0562805000
_diffrn_orient_matrix_UB_32      0.0437246000
_diffrn_orient_matrix_UB_33      0.0466900000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12910
_reflns_number_total             13811
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         13811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+21.8004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          
"Refined as a 2-component twin.,two cryptates (and 4 BF4) in asymmetric unit, both 'end for end' disordered."
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9905(5)
 0.0095(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C01M(H01A,H01B), C01N(H01C,H01E), C026(H02Z,H), C028(H02A,H02B), C029(H02,HA),
  C02A(H1,HB), C02B(H02C,H02D), C02C(H02E,H02F), C02D(H2,HC), C02E(H3,HD),
 C02F(H02G,H02H), C02G(H02I,H02J), C02H(H4,HE), C02L(H02L,H02M), C02N(H7,HF),
 C02O(H02O,H02P), C02P(H8,HG), C02Q(H02Q,H02R), C02S(H10,HH), C02T(H02S,H02T),
 C02U(H02U,H02V), C02V(H02W,H02X), C02W(H02Y,HI), C02X(H11,HJ)
3.b Aromatic/amide H refined with riding coordinates:
 C01D(H01D), C01J(H01J), C01K(H01K), C01L(H01L), C01O(H01O), C01P(H01P),
 C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C027(H027),
 C02I(H5), C02J(H02K), C02K(H6), C02M(H02N), C02R(H9), C02Y(H12)
;
_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
Zn01 Zn 0.60690(6) 0.27296(4) 0.11633(2) 0.01539(13) Uani 1 1 d . . . . .
Zn02 Zn 1.11610(6) 0.32134(4) 0.38506(2) 0.01540(13) Uani 1 1 d . . . . .
F003 F 0.2823(3) 0.1719(2) 0.18724(10) 0.0323(6) Uani 1 1 d . . . . .
F004 F 0.5531(3) 0.2235(2) 0.32653(10) 0.0337(7) Uani 1 1 d . . . . .
F005 F 0.9231(3) 0.6932(2) 0.01356(11) 0.0353(7) Uani 1 1 d . . . . .
F006 F 0.0908(3) 0.3086(2) 0.17417(10) 0.0368(7) Uani 1 1 d . . . . .
F007 F 0.5845(3) 0.2981(2) 0.51589(11) 0.0372(7) Uani 1 1 d . . . . .
F008 F 0.8263(3) 0.8676(2) 0.00520(11) 0.0413(8) Uani 1 1 d . . . . .
F009 F 0.7067(3) 0.7609(3) 0.04763(10) 0.0401(8) Uani 1 1 d . . . . .
F00A F 0.7925(3) 0.2028(3) 0.54763(11) 0.0433(8) Uani 1 1 d . . . . .
F00B F 0.1487(3) 0.1815(3) 0.12332(11) 0.0427(8) Uani 1 1 d . . . . .
F00C F 0.0580(4) 0.1452(3) 0.19514(13) 0.0498(9) Uani 1 1 d . . . . .
F00D F 0.6560(4) 0.1247(2) 0.50658(12) 0.0461(8) Uani 1 1 d . . . . .
F00E F 0.7834(4) 0.2421(3) 0.31387(14) 0.0498(9) Uani 1 1 d . . . . .
F00F F 0.6789(4) 0.2572(3) 0.38517(11) 0.0492(9) Uani 1 1 d . . . . .
F00G F 0.6023(4) 0.3827(2) 0.32802(14) 0.0483(9) Uani 1 1 d . . . . .
N00H N 0.9710(4) 0.2582(3) 0.42782(12) 0.0168(7) Uani 1 1 d . . . . .
N00I N 0.4929(4) 0.4115(3) 0.06420(12) 0.0164(7) Uani 1 1 d . . . . .
N00J N 0.4210(4) 0.3582(3) 0.16221(12) 0.0153(7) Uani 1 1 d . . . . .
N00K N 0.5024(4) 0.5108(3) 0.06515(12) 0.0169(7) Uani 1 1 d . . . . .
N00L N 0.9359(4) 0.4200(3) 0.33963(12) 0.0160(7) Uani 1 1 d . . . . .
N00M N 0.8029(4) 0.8095(3) 0.44522(12) 0.0204(8) Uani 1 1 d . . . . .
N00N N 1.1417(4) 0.5539(3) 0.33422(12) 0.0178(7) Uani 1 1 d . . . . .
N00O N 0.8079(4) 0.2602(3) 0.08231(12) 0.0174(7) Uani 1 1 d . . . . .
F00P F 0.9077(4) 0.7934(4) 0.07523(11) 0.0585(11) Uani 1 1 d . . . . .
N00Q N 0.9973(4) 0.4533(3) 0.43701(12) 0.0171(7) Uani 1 1 d . . . . .
N00R N 1.1447(4) 0.2558(3) 0.32046(12) 0.0175(7) Uani 1 1 d . . . . .
N00S N 1.0066(4) 0.5534(3) 0.43396(12) 0.0168(7) Uani 1 1 d . . . . .
N00T N 0.4660(4) 0.2154(3) 0.07764(12) 0.0169(7) Uani 1 1 d . . . . .
N00U N 0.7005(4) 0.4085(3) 0.13894(12) 0.0176(7) Uani 1 1 d . . . . .
N00V N 1.2117(4) 0.4691(3) 0.35919(12) 0.0180(7) Uani 1 1 d . . . . .
N00W N 1.2221(4) 0.1236(3) 0.39879(12) 0.0182(7) Uani 1 1 d . . . . .
N00X N 1.3120(4) 0.3043(3) 0.41754(12) 0.0183(7) Uani 1 1 d . . . . .
N00Y N 0.3284(4) 0.4470(3) 0.15004(12) 0.0174(7) Uani 1 1 d . . . . .
N00Z N 0.6344(4) 0.1936(3) 0.18232(12) 0.0182(7) Uani 1 1 d . . . . .
N010 N 0.5767(4) 0.7536(3) 0.17944(13) 0.0215(8) Uani 1 1 d . . . . .
N011 N 0.1255(4) 0.6769(3) 0.19487(13) 0.0213(8) Uani 1 1 d . . . . .
N012 N 0.6256(4) 0.4859(3) 0.16304(12) 0.0191(7) Uani 1 1 d . . . . .
N013 N 0.7165(4) 0.0758(3) 0.10674(12) 0.0185(7) Uani 1 1 d . . . . .
N014 N 0.6519(4) 0.7527(3) 0.30388(13) 0.0216(8) Uani 1 1 d . . . . .
N015 N 0.8463(4) 0.5085(3) 0.35097(12) 0.0184(7) Uani 1 1 d . . . . .
N016 N 0.2637(4) 0.8517(3) 0.15002(12) 0.0195(7) Uani 1 1 d . . . . .
N017 N 0.3020(4) 0.7706(3) 0.05184(12) 0.0201(7) Uani 1 1 d . . . . .
N018 N 1.0918(4) 0.8278(3) 0.31691(13) 0.0215(8) Uani 1 1 d . . . . .
F019 F 0.5785(5) 0.1802(5) 0.57702(12) 0.0820(16) Uani 1 1 d . . . . .
N01A N 0.7757(4) 0.9187(3) 0.34667(12) 0.0197(7) Uani 1 1 d . . . . .
C01B C 0.3910(4) 0.5871(3) 0.05138(14) 0.0166(8) Uani 1 1 d . . . . .
C01C C 0.4430(4) 0.3276(3) 0.20685(14) 0.0179(8) Uani 1 1 d . . . . .
C01D C 1.0620(5) 0.2984(3) 0.28806(15) 0.0193(9) Uani 1 1 d . . . . .
H01D H 1.066335 0.267056 0.259472 0.023 Uiso 1 1 calc R U . . .
C01E C 1.1771(5) 0.6455(3) 0.33798(15) 0.0192(9) Uani 1 1 d . . . . .
C01F C 0.8135(4) 0.4208(3) 0.11227(15) 0.0186(9) Uani 1 1 d . . . . .
C01G C 0.2591(4) 0.5055(3) 0.18324(14) 0.0177(8) Uani 1 1 d . . . . .
C01H C 0.8766(4) 0.4269(3) 0.45372(14) 0.0169(8) Uani 1 1 d . . . . .
C01I C 0.7857(4) 0.5769(3) 0.31685(15) 0.0192(9) Uani 1 1 d . . . . .
C01J C 0.7641(4) 0.6024(3) 0.46479(14) 0.0182(8) Uani 1 1 d . . . . .
H01J H 0.684594 0.655731 0.473492 0.022 Uiso 1 1 calc R U . . .
C01K C 0.8783(5) 0.3305(3) 0.08576(15) 0.0200(9) Uani 1 1 d . . . . .
H01K H 0.971043 0.324632 0.071464 0.024 Uiso 1 1 calc R U . . .
C01L C 0.8765(4) 0.3157(3) 0.45259(15) 0.0190(9) Uani 1 1 d . . . . .
H01L H 0.806657 0.286966 0.470166 0.023 Uiso 1 1 calc R U . . .
C01M C 1.2467(5) 0.1560(3) 0.31462(15) 0.0191(9) Uani 1 1 d . . . . .
H01A H 1.346784 0.165326 0.315047 0.023 Uiso 1 1 calc R U . . .
H01B H 1.232146 0.129837 0.284502 0.023 Uiso 1 1 calc R U . . .
C01N C 0.9724(5) 0.1467(3) 0.42746(16) 0.0220(9) Uani 1 1 d . . . . .
H01C H 0.935864 0.132452 0.397705 0.026 Uiso 1 1 calc R U . . .
H01E H 0.909839 0.125950 0.452918 0.026 Uiso 1 1 calc R U . . .
C01O C 0.3688(5) 0.3833(3) 0.24290(15) 0.0195(9) Uani 1 1 d . . . . .
H01O H 0.382976 0.358244 0.274439 0.023 Uiso 1 1 calc R U . . .
C01P C 1.0837(5) 0.7350(4) 0.31220(15) 0.0217(9) Uani 1 1 d . . . . .
H01P H 1.015735 0.722456 0.291531 0.026 Uiso 1 1 calc R U . . .
C01Q C 0.3744(4) 0.3895(3) 0.04801(14) 0.0173(8) Uani 1 1 d . . . . .
C01R C 0.8912(4) 0.6264(3) 0.44627(14) 0.0184(8) Uani 1 1 d . . . . .
C01S C 0.8089(5) 0.5590(4) 0.27009(15) 0.0231(9) Uani 1 1 d . . . . .
H01S H 0.766429 0.610062 0.246671 0.028 Uiso 1 1 calc R U . . .
C01T C 0.6629(5) 0.5782(3) 0.15856(15) 0.0194(9) Uani 1 1 d . . . . .
C01U C 0.1716(5) 0.6082(3) 0.16647(14) 0.0192(9) Uani 1 1 d . . . . .
H01U H 0.150128 0.622663 0.134548 0.023 Uiso 1 1 calc R U . . .
C01V C 0.4067(4) 0.6930(3) 0.05946(14) 0.0182(8) Uani 1 1 d . . . . .
H01V H 0.494851 0.702880 0.070346 0.022 Uiso 1 1 calc R U . . .
C01W C 0.2664(4) 0.5685(3) 0.03261(14) 0.0192(9) Uani 1 1 d . . . . .
H01W H 0.189993 0.624475 0.022214 0.023 Uiso 1 1 calc R U . . .
C01X C 0.7578(5) 0.4990(4) 0.47001(15) 0.0203(9) Uani 1 1 d . . . . .
H01X H 0.676400 0.477716 0.484051 0.024 Uiso 1 1 calc R U . . .
C01Y C 1.3182(4) 0.4752(4) 0.38644(15) 0.0193(9) Uani 1 1 d . . . . .
C01Z C 0.9084(5) 0.7349(3) 0.43686(14) 0.0191(9) Uani 1 1 d . . . . .
H01Z H 0.997077 0.748305 0.424760 0.023 Uiso 1 1 calc R U . . .
C020 C 0.7804(5) 0.5961(3) 0.13133(16) 0.0232(9) Uani 1 1 d . . . . .
H020 H 0.803654 0.662668 0.128529 0.028 Uiso 1 1 calc R U . . .
C021 C 0.5540(5) 0.2299(3) 0.21563(14) 0.0192(9) Uani 1 1 d . . . . .
H021 H 0.564643 0.195296 0.245764 0.023 Uiso 1 1 calc R U . . .
C022 C 0.2595(5) 0.4661(3) 0.02986(14) 0.0195(9) Uani 1 1 d . . . . .
H022 H 0.180248 0.448303 0.016251 0.023 Uiso 1 1 calc R U . . .
C023 C 0.2748(5) 0.4757(3) 0.23047(14) 0.0195(9) Uani 1 1 d . . . . .
H023 H 0.222018 0.518107 0.253196 0.023 Uiso 1 1 calc R U . . .
C024 C 0.6963(5) 0.6753(3) 0.33253(15) 0.0199(9) Uani 1 1 d . . . . .
H024 H 0.671700 0.680734 0.364505 0.024 Uiso 1 1 calc R U . . .
C025 C 0.9583(5) 0.3980(3) 0.29543(15) 0.0189(8) Uani 1 1 d . . . . .
C026 C 1.3730(5) 0.2054(4) 0.44410(15) 0.0219(9) Uani 1 1 d . . . . .
H02Z H 1.316776 0.199855 0.473331 0.026 Uiso 1 1 calc R U . . .
H H 1.473873 0.203025 0.451964 0.026 Uiso 1 1 calc R U . . .
C027 C 0.5627(4) 0.6605(4) 0.18327(15) 0.0208(9) Uani 1 1 d . . . . .
H027 H 0.486844 0.642914 0.202261 0.025 Uiso 1 1 calc R U . . .
C028 C 0.8634(4) 0.0707(3) 0.08753(16) 0.0205(9) Uani 1 1 d . . . . .
H02A H 0.893527 0.008682 0.069306 0.025 Uiso 1 1 calc R U . . .
H02B H 0.931304 0.063192 0.113208 0.025 Uiso 1 1 calc R U . . .
C029 C 0.5701(5) 0.8490(4) 0.32253(15) 0.0219(9) Uani 1 1 d . . . . .
H02 H 0.551251 0.836507 0.356149 0.026 Uiso 1 1 calc R U . . .
HA H 0.476276 0.872153 0.307067 0.026 Uiso 1 1 calc R U . . .
C02A C 1.1271(4) 0.0853(3) 0.43371(15) 0.0205(9) Uani 1 1 d . . . . .
H1 H 1.158860 0.092983 0.465108 0.025 Uiso 1 1 calc R U . . .
HB H 1.132747 0.010290 0.430612 0.025 Uiso 1 1 calc R U . . .
C02B C 0.4687(5) 0.8296(4) 0.20355(15) 0.0228(9) Uani 1 1 d . . . . .
H02C H 0.517142 0.871244 0.221894 0.027 Uiso 1 1 calc R U . . .
H02D H 0.410433 0.792808 0.225113 0.027 Uiso 1 1 calc R U . . .
C02C C 0.4667(5) 0.1038(3) 0.08180(16) 0.0202(9) Uani 1 1 d . . . . .
H02E H 0.404679 0.087803 0.058084 0.024 Uiso 1 1 calc R U . . .
H02F H 0.429205 0.083993 0.112798 0.024 Uiso 1 1 calc R U . . .
C02D C 0.8200(5) 0.9160(3) 0.43128(15) 0.0208(9) Uani 1 1 d . . . . .
H2 H 0.921262 0.914183 0.421483 0.025 Uiso 1 1 calc R U . . .
HC H 0.795468 0.960378 0.457746 0.025 Uiso 1 1 calc R U . . .
C02E C 0.6563(5) 0.9331(4) 0.31436(15) 0.0217(9) Uani 1 1 d . . . . .
H3 H 0.695744 0.932346 0.282196 0.026 Uiso 1 1 calc R U . . .
HD H 0.590980 1.002330 0.317801 0.026 Uiso 1 1 calc R U . . .
C02F C 0.7410(5) 0.0945(3) 0.18913(15) 0.0214(9) Uani 1 1 d . . . . .
H02G H 0.730185 0.062079 0.220741 0.026 Uiso 1 1 calc R U . . .
H02H H 0.839723 0.106446 0.185285 0.026 Uiso 1 1 calc R U . . .
C02G C 0.8696(5) 0.1690(3) 0.05654(15) 0.0212(9) Uani 1 1 d . . . . .
H02I H 0.970783 0.168835 0.047269 0.025 Uiso 1 1 calc R U . . .
H02J H 0.814368 0.171092 0.028137 0.025 Uiso 1 1 calc R U . . .
C02H C 0.7203(5) 0.9607(3) 0.39132(15) 0.0207(9) Uani 1 1 d . . . . .
H4 H 0.624775 0.944836 0.398461 0.025 Uiso 1 1 calc R U . . .
HE H 0.706974 1.037602 0.388357 0.025 Uiso 1 1 calc R U . . .
C02I C 1.3785(5) 0.3779(3) 0.41378(15) 0.0204(9) Uani 1 1 d . . . . .
H5 H 1.467562 0.369750 0.428761 0.024 Uiso 1 1 calc R U . . .
C02J C 0.8609(5) 0.5142(4) 0.10884(16) 0.0240(9) Uani 1 1 d . . . . .
H02K H 0.945730 0.520456 0.091546 0.029 Uiso 1 1 calc R U . . .
C02K C 0.8948(5) 0.4656(4) 0.25890(15) 0.0228(9) Uani 1 1 d . . . . .
H6 H 0.910238 0.447861 0.227661 0.027 Uiso 1 1 calc R U . . .
C02L C 0.7154(5) 0.0234(3) 0.15327(15) 0.0213(9) Uani 1 1 d . . . . .
H02L H 0.791624 -0.041825 0.155046 0.026 Uiso 1 1 calc R U . . .
H02M H 0.621320 0.004682 0.159743 0.026 Uiso 1 1 calc R U . . .
C02M C 0.3725(5) 0.2782(3) 0.05269(14) 0.0190(9) Uani 1 1 d . . . . .
H02N H 0.302305 0.253370 0.037292 0.023 Uiso 1 1 calc R U . . .
C02N C 1.3683(4) 0.1155(3) 0.41519(15) 0.0206(9) Uani 1 1 d . . . . .
H7 H 1.435673 0.115810 0.388252 0.025 Uiso 1 1 calc R U . . .
HF H 1.399963 0.048674 0.434012 0.025 Uiso 1 1 calc R U . . .
C02O C 0.1397(5) 0.8598(3) 0.18300(15) 0.0213(9) Uani 1 1 d . . . . .
H02O H 0.077577 0.931045 0.179116 0.026 Uiso 1 1 calc R U . . .
H02P H 0.175521 0.849018 0.215029 0.026 Uiso 1 1 calc R U . . .
C02P C 0.8845(5) 0.9742(3) 0.32698(16) 0.0225(9) Uani 1 1 d . . . . .
H8 H 0.940307 0.989993 0.352481 0.027 Uiso 1 1 calc R U . . .
HG H 0.835063 1.041321 0.311094 0.027 Uiso 1 1 calc R U . . .
C02Q C 0.6225(5) 0.0429(3) 0.07480(16) 0.0212(9) Uani 1 1 d . . . . .
H02Q H 0.627908 -0.032877 0.080656 0.025 Uiso 1 1 calc R U . . .
H02R H 0.655066 0.055982 0.042416 0.025 Uiso 1 1 calc R U . . .
C02R C 1.2883(5) 0.6556(4) 0.36637(16) 0.0232(9) Uani 1 1 d . . . . .
H9 H 1.310443 0.721513 0.369031 0.028 Uiso 1 1 calc R U . . .
C02S C 1.2218(5) 0.0784(3) 0.35397(15) 0.0214(9) Uani 1 1 d . . . . .
H10 H 1.128088 0.060005 0.350214 0.026 Uiso 1 1 calc R U . . .
HH H 1.298572 0.013751 0.353136 0.026 Uiso 1 1 calc R U . . .
C02T C 0.3711(5) 0.9017(4) 0.16844(16) 0.0221(9) Uani 1 1 d . . . . .
H02S H 0.320251 0.965233 0.183350 0.027 Uiso 1 1 calc R U . . .
H02T H 0.430983 0.923343 0.142419 0.027 Uiso 1 1 calc R U . . .
C02U C 0.2141(5) 0.9062(3) 0.10481(15) 0.0199(9) Uani 1 1 d . . . . .
H02U H 0.200871 0.982358 0.106884 0.024 Uiso 1 1 calc R U . . .
H02V H 0.119363 0.892461 0.098250 0.024 Uiso 1 1 calc R U . . .
C02V C 0.0498(5) 0.7802(3) 0.17607(16) 0.0227(9) Uani 1 1 d . . . . .
H02W H -0.045194 0.800676 0.192011 0.027 Uiso 1 1 calc R U . . .
H02X H 0.033570 0.778405 0.142629 0.027 Uiso 1 1 calc R U . . .
C02W C 0.3189(5) 0.8723(3) 0.06479(15) 0.0215(9) Uani 1 1 d . . . . .
H02Y H 0.298510 0.924488 0.037971 0.026 Uiso 1 1 calc R U . . .
HI H 0.419095 0.866846 0.074289 0.026 Uiso 1 1 calc R U . . .
C02X C 0.9883(5) 0.9115(4) 0.29265(16) 0.0239(9) Uani 1 1 d . . . . .
H11 H 0.933188 0.881410 0.271231 0.029 Uiso 1 1 calc R U . . .
HJ H 1.040165 0.958277 0.274043 0.029 Uiso 1 1 calc R U . . .
C02Y C 1.3625(5) 0.5687(4) 0.38972(16) 0.0242(9) Uani 1 1 d . . . . .
H12 H 1.442536 0.570618 0.407856 0.029 Uiso 1 1 calc R U . . .
B02Z B 0.1449(6) 0.2017(4) 0.16944(19) 0.0252(11) Uani 1 1 d . . . . .
B030 B 0.6565(6) 0.2770(4) 0.3382(2) 0.0257(11) Uani 1 1 d . . . . .
B031 B 0.8421(6) 0.7793(5) 0.03579(18) 0.0271(12) Uani 1 1 d . . . . .
B032 B 0.6526(6) 0.2004(5) 0.53695(19) 0.0308(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N00I 2.362(3) . ?
Zn01 N00J 2.303(3) . ?
Zn01 N00O 2.096(3) . ?
Zn01 N00T 2.089(4) . ?
Zn01 N00U 2.322(4) . ?
Zn01 N00Z 2.100(4) . ?
Zn02 N00H 2.088(4) . ?
Zn02 N00L 2.295(3) . ?
Zn02 N00Q 2.441(4) . ?
Zn02 N00R 2.106(4) . ?
Zn02 N00V 2.390(4) . ?
Zn02 N00X 2.084(3) . ?
F003 B02Z 1.388(6) . ?
F004 B030 1.403(6) . ?
F005 B031 1.406(7) . ?
F006 B02Z 1.402(6) . ?
F007 B032 1.407(7) . ?
F008 B031 1.388(7) . ?
F009 B031 1.392(6) . ?
F00A B032 1.389(6) . ?
F00B B02Z 1.380(6) . ?
F00C B02Z 1.392(6) . ?
F00D B032 1.377(7) . ?
F00E B030 1.377(6) . ?
F00F B030 1.381(7) . ?
F00G B030 1.383(6) . ?
N00H C01L 1.274(6) . ?
N00H C01N 1.469(5) . ?
N00I N00K 1.337(5) . ?
N00I C01Q 1.340(5) . ?
N00J N00Y 1.328(5) . ?
N00J C01C 1.333(5) . ?
N00K C01B 1.334(5) . ?
N00L N015 1.335(5) . ?
N00L C025 1.333(5) . ?
N00M C01Z 1.268(6) . ?
N00M C02D 1.473(6) . ?
N00N N00V 1.337(5) . ?
N00N C01E 1.342(6) . ?
N00O C01K 1.275(6) . ?
N00O C02G 1.462(6) . ?
F00P B031 1.370(6) . ?
N00Q N00S 1.339(5) . ?
N00Q C01H 1.338(5) . ?
N00R C01D 1.262(6) . ?
N00R C01M 1.464(5) . ?
N00S C01R 1.343(5) . ?
N00T C02C 1.466(5) . ?
N00T C02M 1.274(6) . ?
N00U N012 1.334(5) . ?
N00U C01F 1.332(5) . ?
N00V C01Y 1.332(6) . ?
N00W C02A 1.466(5) . ?
N00W C02N 1.469(5) . ?
N00W C02S 1.472(6) . ?
N00X C026 1.469(6) . ?
N00X C02I 1.271(6) . ?
N00Y C01G 1.338(5) . ?
N00Z C021 1.262(6) . ?
N00Z C02F 1.466(5) . ?
N010 C027 1.260(6) . ?
N010 C02B 1.461(6) . ?
N011 C01U 1.265(6) . ?
N011 C02V 1.462(6) . ?
N012 C01T 1.339(6) . ?
N013 C028 1.474(5) . ?
N013 C02L 1.465(5) . ?
N013 C02Q 1.469(5) . ?
N014 C024 1.266(6) . ?
N014 C029 1.462(6) . ?
N015 C01I 1.338(5) . ?
N016 C02O 1.478(6) . ?
N016 C02T 1.476(5) . ?
N016 C02U 1.483(5) . ?
N017 C01V 1.268(6) . ?
N017 C02W 1.467(6) . ?
N018 C01P 1.263(6) . ?
N018 C02X 1.456(6) . ?
F019 B032 1.373(6) . ?
N01A C02E 1.472(5) . ?
N01A C02H 1.477(5) . ?
N01A C02P 1.472(6) . ?
C01B C01V 1.476(6) . ?
C01B C01W 1.405(6) . ?
C01C C01O 1.398(6) . ?
C01C C021 1.480(6) . ?
C01D H01D 0.9500 . ?
C01D C025 1.478(6) . ?
C01E C01P 1.475(6) . ?
C01E C02R 1.404(6) . ?
C01F C01K 1.470(6) . ?
C01F C02J 1.401(6) . ?
C01G C01U 1.476(6) . ?
C01G C023 1.397(6) . ?
C01H C01L 1.470(6) . ?
C01H C01X 1.395(6) . ?
C01I C01S 1.393(6) . ?
C01I C024 1.475(6) . ?
C01J H01J 0.9500 . ?
C01J C01R 1.397(6) . ?
C01J C01X 1.374(6) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01A 0.9900 . ?
C01M H01B 0.9900 . ?
C01M C02S 1.518(6) . ?
C01N H01C 0.9900 . ?
C01N H01E 0.9900 . ?
C01N C02A 1.522(6) . ?
C01O H01O 0.9500 . ?
C01O C023 1.370(6) . ?
C01P H01P 0.9500 . ?
C01Q C022 1.397(6) . ?
C01Q C02M 1.468(6) . ?
C01R C01Z 1.480(6) . ?
C01S H01S 0.9500 . ?
C01S C02K 1.369(6) . ?
C01T C020 1.397(6) . ?
C01T C027 1.483(6) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C022 1.377(6) . ?
C01X H01X 0.9500 . ?
C01Y C02I 1.463(6) . ?
C01Y C02Y 1.403(6) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C02J 1.369(7) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 C02K 1.391(6) . ?
C026 H02Z 0.9900 . ?
C026 H 0.9900 . ?
C026 C02N 1.516(6) . ?
C027 H027 0.9500 . ?
C028 H02A 0.9900 . ?
C028 H02B 0.9900 . ?
C028 C02G 1.528(6) . ?
C029 H02 0.9900 . ?
C029 HA 0.9900 . ?
C029 C02E 1.524(6) . ?
C02A H1 0.9900 . ?
C02A HB 0.9900 . ?
C02B H02C 0.9900 . ?
C02B H02D 0.9900 . ?
C02B C02T 1.524(6) . ?
C02C H02E 0.9900 . ?
C02C H02F 0.9900 . ?
C02C C02Q 1.532(6) . ?
C02D H2 0.9900 . ?
C02D HC 0.9900 . ?
C02D C02H 1.522(6) . ?
C02E H3 0.9900 . ?
C02E HD 0.9900 . ?
C02F H02G 0.9900 . ?
C02F H02H 0.9900 . ?
C02F C02L 1.517(6) . ?
C02G H02I 0.9900 . ?
C02G H02J 0.9900 . ?
C02H H4 0.9900 . ?
C02H HE 0.9900 . ?
C02I H5 0.9500 . ?
C02J H02K 0.9500 . ?
C02K H6 0.9500 . ?
C02L H02L 0.9900 . ?
C02L H02M 0.9900 . ?
C02M H02N 0.9500 . ?
C02N H7 0.9900 . ?
C02N HF 0.9900 . ?
C02O H02O 0.9900 . ?
C02O H02P 0.9900 . ?
C02O C02V 1.529(6) . ?
C02P H8 0.9900 . ?
C02P HG 0.9900 . ?
C02P C02X 1.526(6) . ?
C02Q H02Q 0.9900 . ?
C02Q H02R 0.9900 . ?
C02R H9 0.9500 . ?
C02R C02Y 1.348(7) . ?
C02S H10 0.9900 . ?
C02S HH 0.9900 . ?
C02T H02S 0.9900 . ?
C02T H02T 0.9900 . ?
C02U H02U 0.9900 . ?
C02U H02V 0.9900 . ?
C02U C02W 1.525(6) . ?
C02V H02W 0.9900 . ?
C02V H02X 0.9900 . ?
C02W H02Y 0.9900 . ?
C02W HI 0.9900 . ?
C02X H11 0.9900 . ?
C02X HJ 0.9900 . ?
C02Y H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00J Zn01 N00I 78.71(12) . . ?
N00J Zn01 N00U 78.61(12) . . ?
N00O Zn01 N00I 93.02(12) . . ?
N00O Zn01 N00J 151.99(13) . . ?
N00O Zn01 N00U 73.54(13) . . ?
N00O Zn01 N00Z 109.56(13) . . ?
N00T Zn01 N00I 72.87(13) . . ?
N00T Zn01 N00J 92.07(13) . . ?
N00T Zn01 N00O 111.20(14) . . ?
N00T Zn01 N00U 151.78(13) . . ?
N00T Zn01 N00Z 110.88(14) . . ?
N00U Zn01 N00I 79.17(12) . . ?
N00Z Zn01 N00I 152.64(13) . . ?
N00Z Zn01 N00J 74.12(13) . . ?
N00Z Zn01 N00U 92.29(13) . . ?
N00H Zn02 N00L 92.56(13) . . ?
N00H Zn02 N00Q 72.03(13) . . ?
N00H Zn02 N00R 111.22(14) . . ?
N00H Zn02 N00V 148.79(13) . . ?
N00L Zn02 N00Q 78.27(12) . . ?
N00L Zn02 N00V 77.60(12) . . ?
N00R Zn02 N00L 74.38(13) . . ?
N00R Zn02 N00Q 152.55(13) . . ?
N00R Zn02 N00V 94.75(13) . . ?
N00V Zn02 N00Q 76.96(12) . . ?
N00X Zn02 N00H 111.02(14) . . ?
N00X Zn02 N00L 150.00(13) . . ?
N00X Zn02 N00Q 91.26(13) . . ?
N00X Zn02 N00R 111.45(14) . . ?
N00X Zn02 N00V 72.64(13) . . ?
C01L N00H Zn02 121.1(3) . . ?
C01L N00H C01N 119.3(4) . . ?
C01N N00H Zn02 119.5(3) . . ?
N00K N00I Zn01 124.8(3) . . ?
N00K N00I C01Q 119.9(3) . . ?
C01Q N00I Zn01 109.6(3) . . ?
N00Y N00J Zn01 125.7(3) . . ?
N00Y N00J C01C 120.3(3) . . ?
C01C N00J Zn01 111.0(3) . . ?
C01B N00K N00I 119.2(3) . . ?
N015 N00L Zn02 125.4(3) . . ?
C025 N00L Zn02 110.9(3) . . ?
C025 N00L N015 120.7(3) . . ?
C01Z N00M C02D 117.0(4) . . ?
N00V N00N C01E 119.3(4) . . ?
C01K N00O Zn01 119.6(3) . . ?
C01K N00O C02G 120.3(4) . . ?
C02G N00O Zn01 120.1(3) . . ?
N00S N00Q Zn02 125.9(3) . . ?
C01H N00Q Zn02 107.6(3) . . ?
C01H N00Q N00S 120.2(4) . . ?
C01D N00R Zn02 118.7(3) . . ?
C01D N00R C01M 120.1(4) . . ?
C01M N00R Zn02 120.8(3) . . ?
N00Q N00S C01R 118.8(4) . . ?
C02C N00T Zn01 120.3(3) . . ?
C02M N00T Zn01 120.0(3) . . ?
C02M N00T C02C 119.6(4) . . ?
N012 N00U Zn01 123.8(3) . . ?
C01F N00U Zn01 111.1(3) . . ?
C01F N00U N012 121.2(4) . . ?
N00N N00V Zn02 125.6(3) . . ?
C01Y N00V Zn02 109.8(3) . . ?
C01Y N00V N00N 120.2(4) . . ?
C02A N00W C02N 113.4(3) . . ?
C02A N00W C02S 112.7(3) . . ?
C02N N00W C02S 112.7(3) . . ?
C026 N00X Zn02 119.0(3) . . ?
C02I N00X Zn02 120.3(3) . . ?
C02I N00X C026 120.7(4) . . ?
N00J N00Y C01G 118.9(4) . . ?
C021 N00Z Zn01 119.2(3) . . ?
C021 N00Z C02F 120.4(4) . . ?
C02F N00Z Zn01 120.3(3) . . ?
C027 N010 C02B 116.7(4) . . ?
C01U N011 C02V 117.5(4) . . ?
N00U N012 C01T 118.6(4) . . ?
C02L N013 C028 112.8(3) . . ?
C02L N013 C02Q 113.0(3) . . ?
C02Q N013 C028 113.0(3) . . ?
C024 N014 C029 117.3(4) . . ?
N00L N015 C01I 118.4(4) . . ?
C02O N016 C02U 109.5(3) . . ?
C02T N016 C02O 109.1(3) . . ?
C02T N016 C02U 109.1(3) . . ?
C01V N017 C02W 117.3(4) . . ?
C01P N018 C02X 117.8(4) . . ?
C02E N01A C02H 109.7(3) . . ?
C02P N01A C02E 109.7(3) . . ?
C02P N01A C02H 109.3(3) . . ?
N00K C01B C01V 114.3(4) . . ?
N00K C01B C01W 123.2(4) . . ?
C01W C01B C01V 122.5(4) . . ?
N00J C01C C01O 123.2(4) . . ?
N00J C01C C021 114.8(4) . . ?
C01O C01C C021 122.1(4) . . ?
N00R C01D H01D 120.6 . . ?
N00R C01D C025 118.7(4) . . ?
C025 C01D H01D 120.6 . . ?
N00N C01E C01P 114.2(4) . . ?
N00N C01E C02R 122.4(4) . . ?
C02R C01E C01P 123.2(4) . . ?
N00U C01F C01K 114.3(4) . . ?
N00U C01F C02J 121.9(4) . . ?
C02J C01F C01K 123.8(4) . . ?
N00Y C01G C01U 114.9(4) . . ?
N00Y C01G C023 123.2(4) . . ?
C023 C01G C01U 121.8(4) . . ?
N00Q C01H C01L 114.9(4) . . ?
N00Q C01H C01X 123.0(4) . . ?
C01X C01H C01L 122.0(4) . . ?
N015 C01I C01S 123.1(4) . . ?
N015 C01I C024 114.6(4) . . ?
C01S C01I C024 122.3(4) . . ?
C01R C01J H01J 121.1 . . ?
C01X C01J H01J 121.1 . . ?
C01X C01J C01R 117.8(4) . . ?
N00O C01K C01F 118.8(4) . . ?
N00O C01K H01K 120.6 . . ?
C01F C01K H01K 120.6 . . ?
N00H C01L C01H 119.4(4) . . ?
N00H C01L H01L 120.3 . . ?
C01H C01L H01L 120.3 . . ?
N00R C01M H01A 110.0 . . ?
N00R C01M H01B 110.0 . . ?
N00R C01M C02S 108.6(3) . . ?
H01A C01M H01B 108.4 . . ?
C02S C01M H01A 110.0 . . ?
C02S C01M H01B 110.0 . . ?
N00H C01N H01C 110.1 . . ?
N00H C01N H01E 110.1 . . ?
N00H C01N C02A 107.9(3) . . ?
H01C C01N H01E 108.4 . . ?
C02A C01N H01C 110.1 . . ?
C02A C01N H01E 110.1 . . ?
C01C C01O H01O 121.7 . . ?
C023 C01O C01C 116.7(4) . . ?
C023 C01O H01O 121.7 . . ?
N018 C01P C01E 121.6(4) . . ?
N018 C01P H01P 119.2 . . ?
C01E C01P H01P 119.2 . . ?
N00I C01Q C022 123.1(4) . . ?
N00I C01Q C02M 114.3(4) . . ?
C022 C01Q C02M 122.5(4) . . ?
N00S C01R C01J 123.1(4) . . ?
N00S C01R C01Z 114.1(4) . . ?
C01J C01R C01Z 122.8(4) . . ?
C01I C01S H01S 121.0 . . ?
C02K C01S C01I 118.1(4) . . ?
C02K C01S H01S 121.0 . . ?
N012 C01T C020 123.1(4) . . ?
N012 C01T C027 113.4(4) . . ?
C020 C01T C027 123.4(4) . . ?
N011 C01U C01G 119.6(4) . . ?
N011 C01U H01U 120.2 . . ?
C01G C01U H01U 120.2 . . ?
N017 C01V C01B 119.8(4) . . ?
N017 C01V H01V 120.1 . . ?
C01B C01V H01V 120.1 . . ?
C01B C01W H01W 121.3 . . ?
C022 C01W C01B 117.4(4) . . ?
C022 C01W H01W 121.3 . . ?
C01H C01X H01X 121.5 . . ?
C01J C01X C01H 116.9(4) . . ?
C01J C01X H01X 121.5 . . ?
N00V C01Y C02I 114.0(4) . . ?
N00V C01Y C02Y 122.2(4) . . ?
C02Y C01Y C02I 123.8(4) . . ?
N00M C01Z C01R 118.9(4) . . ?
N00M C01Z H01Z 120.6 . . ?
C01R C01Z H01Z 120.6 . . ?
C01T C020 H020 121.3 . . ?
C02J C020 C01T 117.5(4) . . ?
C02J C020 H020 121.3 . . ?
N00Z C021 C01C 118.8(4) . . ?
N00Z C021 H021 120.6 . . ?
C01C C021 H021 120.6 . . ?
C01Q C022 H022 121.5 . . ?
C01W C022 C01Q 117.0(4) . . ?
C01W C022 H022 121.5 . . ?
C01G C023 H023 121.1 . . ?
C01O C023 C01G 117.7(4) . . ?
C01O C023 H023 121.1 . . ?
N014 C024 C01I 120.8(4) . . ?
N014 C024 H024 119.6 . . ?
C01I C024 H024 119.6 . . ?
N00L C025 C01D 114.7(4) . . ?
N00L C025 C02K 122.8(4) . . ?
C02K C025 C01D 122.4(4) . . ?
N00X C026 H02Z 109.9 . . ?
N00X C026 H 109.9 . . ?
N00X C026 C02N 109.0(3) . . ?
H02Z C026 H 108.3 . . ?
C02N C026 H02Z 109.9 . . ?
C02N C026 H 109.9 . . ?
N010 C027 C01T 121.0(4) . . ?
N010 C027 H027 119.5 . . ?
C01T C027 H027 119.5 . . ?
N013 C028 H02A 109.5 . . ?
N013 C028 H02B 109.5 . . ?
N013 C028 C02G 110.9(3) . . ?
H02A C028 H02B 108.1 . . ?
C02G C028 H02A 109.5 . . ?
C02G C028 H02B 109.5 . . ?
N014 C029 H02 109.8 . . ?
N014 C029 HA 109.8 . . ?
N014 C029 C02E 109.2(4) . . ?
H02 C029 HA 108.3 . . ?
C02E C029 H02 109.8 . . ?
C02E C029 HA 109.8 . . ?
N00W C02A C01N 110.0(3) . . ?
N00W C02A H1 109.7 . . ?
N00W C02A HB 109.7 . . ?
C01N C02A H1 109.7 . . ?
C01N C02A HB 109.7 . . ?
H1 C02A HB 108.2 . . ?
N010 C02B H02C 109.7 . . ?
N010 C02B H02D 109.7 . . ?
N010 C02B C02T 109.7(4) . . ?
H02C C02B H02D 108.2 . . ?
C02T C02B H02C 109.7 . . ?
C02T C02B H02D 109.7 . . ?
N00T C02C H02E 110.1 . . ?
N00T C02C H02F 110.1 . . ?
N00T C02C C02Q 107.9(3) . . ?
H02E C02C H02F 108.4 . . ?
C02Q C02C H02E 110.1 . . ?
C02Q C02C H02F 110.1 . . ?
N00M C02D H2 110.0 . . ?
N00M C02D HC 110.0 . . ?
N00M C02D C02H 108.6(4) . . ?
H2 C02D HC 108.4 . . ?
C02H C02D H2 110.0 . . ?
C02H C02D HC 110.0 . . ?
N01A C02E C029 112.7(4) . . ?
N01A C02E H3 109.1 . . ?
N01A C02E HD 109.1 . . ?
C029 C02E H3 109.1 . . ?
C029 C02E HD 109.1 . . ?
H3 C02E HD 107.8 . . ?
N00Z C02F H02G 110.2 . . ?
N00Z C02F H02H 110.2 . . ?
N00Z C02F C02L 107.8(3) . . ?
H02G C02F H02H 108.5 . . ?
C02L C02F H02G 110.2 . . ?
C02L C02F H02H 110.2 . . ?
N00O C02G C028 108.6(3) . . ?
N00O C02G H02I 110.0 . . ?
N00O C02G H02J 110.0 . . ?
C028 C02G H02I 110.0 . . ?
C028 C02G H02J 110.0 . . ?
H02I C02G H02J 108.3 . . ?
N01A C02H C02D 112.9(4) . . ?
N01A C02H H4 109.0 . . ?
N01A C02H HE 109.0 . . ?
C02D C02H H4 109.0 . . ?
C02D C02H HE 109.0 . . ?
H4 C02H HE 107.8 . . ?
N00X C02I C01Y 120.2(4) . . ?
N00X C02I H5 119.9 . . ?
C01Y C02I H5 119.9 . . ?
C01F C02J H02K 121.2 . . ?
C020 C02J C01F 117.6(4) . . ?
C020 C02J H02K 121.2 . . ?
C01S C02K C025 116.8(4) . . ?
C01S C02K H6 121.6 . . ?
C025 C02K H6 121.6 . . ?
N013 C02L C02F 110.1(3) . . ?
N013 C02L H02L 109.6 . . ?
N013 C02L H02M 109.6 . . ?
C02F C02L H02L 109.6 . . ?
C02F C02L H02M 109.6 . . ?
H02L C02L H02M 108.1 . . ?
N00T C02M C01Q 119.2(4) . . ?
N00T C02M H02N 120.4 . . ?
C01Q C02M H02N 120.4 . . ?
N00W C02N C026 111.0(3) . . ?
N00W C02N H7 109.4 . . ?
N00W C02N HF 109.4 . . ?
C026 C02N H7 109.4 . . ?
C026 C02N HF 109.4 . . ?
H7 C02N HF 108.0 . . ?
N016 C02O H02O 109.1 . . ?
N016 C02O H02P 109.1 . . ?
N016 C02O C02V 112.5(4) . . ?
H02O C02O H02P 107.8 . . ?
C02V C02O H02O 109.1 . . ?
C02V C02O H02P 109.1 . . ?
N01A C02P H8 109.0 . . ?
N01A C02P HG 109.0 . . ?
N01A C02P C02X 112.8(4) . . ?
H8 C02P HG 107.8 . . ?
C02X C02P H8 109.0 . . ?
C02X C02P HG 109.0 . . ?
N013 C02Q C02C 109.7(3) . . ?
N013 C02Q H02Q 109.7 . . ?
N013 C02Q H02R 109.7 . . ?
C02C C02Q H02Q 109.7 . . ?
C02C C02Q H02R 109.7 . . ?
H02Q C02Q H02R 108.2 . . ?
C01E C02R H9 121.1 . . ?
C02Y C02R C01E 117.8(4) . . ?
C02Y C02R H9 121.1 . . ?
N00W C02S C01M 110.1(3) . . ?
N00W C02S H10 109.6 . . ?
N00W C02S HH 109.6 . . ?
C01M C02S H10 109.6 . . ?
C01M C02S HH 109.6 . . ?
H10 C02S HH 108.1 . . ?
N016 C02T C02B 112.6(4) . . ?
N016 C02T H02S 109.1 . . ?
N016 C02T H02T 109.1 . . ?
C02B C02T H02S 109.1 . . ?
C02B C02T H02T 109.1 . . ?
H02S C02T H02T 107.8 . . ?
N016 C02U H02U 109.0 . . ?
N016 C02U H02V 109.0 . . ?
N016 C02U C02W 113.0(3) . . ?
H02U C02U H02V 107.8 . . ?
C02W C02U H02U 109.0 . . ?
C02W C02U H02V 109.0 . . ?
N011 C02V C02O 109.5(4) . . ?
N011 C02V H02W 109.8 . . ?
N011 C02V H02X 109.8 . . ?
C02O C02V H02W 109.8 . . ?
C02O C02V H02X 109.8 . . ?
H02W C02V H02X 108.2 . . ?
N017 C02W C02U 108.7(4) . . ?
N017 C02W H02Y 110.0 . . ?
N017 C02W HI 110.0 . . ?
C02U C02W H02Y 110.0 . . ?
C02U C02W HI 110.0 . . ?
H02Y C02W HI 108.3 . . ?
N018 C02X C02P 110.7(4) . . ?
N018 C02X H11 109.5 . . ?
N018 C02X HJ 109.5 . . ?
C02P C02X H11 109.5 . . ?
C02P C02X HJ 109.5 . . ?
H11 C02X HJ 108.1 . . ?
C01Y C02Y H12 121.0 . . ?
C02R C02Y C01Y 118.0(4) . . ?
C02R C02Y H12 121.0 . . ?
F003 B02Z F006 109.2(4) . . ?
F003 B02Z F00C 107.8(4) . . ?
F00B B02Z F003 110.1(4) . . ?
F00B B02Z F006 110.0(4) . . ?
F00B B02Z F00C 110.4(4) . . ?
F00C B02Z F006 109.3(4) . . ?
F00E B030 F004 109.9(4) . . ?
F00E B030 F00F 109.9(4) . . ?
F00E B030 F00G 111.1(4) . . ?
F00F B030 F004 107.7(4) . . ?
F00F B030 F00G 109.9(4) . . ?
F00G B030 F004 108.3(4) . . ?
F008 B031 F005 108.7(4) . . ?
F008 B031 F009 109.1(5) . . ?
F009 B031 F005 108.6(4) . . ?
F00P B031 F005 110.9(5) . . ?
F00P B031 F008 110.5(4) . . ?
F00P B031 F009 109.0(4) . . ?
F00A B032 F007 109.1(4) . . ?
F00D B032 F007 109.1(4) . . ?
F00D B032 F00A 109.5(5) . . ?
F019 B032 F007 109.4(5) . . ?
F019 B032 F00A 109.2(4) . . ?
F019 B032 F00D 110.6(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
Zn01 N00I N00K C01B -148.5(3) . . . . ?
Zn01 N00I C01Q C022 157.5(3) . . . . ?
Zn01 N00I C01Q C02M -20.0(4) . . . . ?
Zn01 N00J N00Y C01G -157.7(3) . . . . ?
Zn01 N00J C01C C01O 163.5(3) . . . . ?
Zn01 N00J C01C C021 -15.8(4) . . . . ?
Zn01 N00O C01K C01F -2.2(5) . . . . ?
Zn01 N00O C02G C028 -49.8(4) . . . . ?
Zn01 N00T C02C C02Q -51.5(4) . . . . ?
Zn01 N00T C02M C01Q 5.9(5) . . . . ?
Zn01 N00U N012 C01T -153.2(3) . . . . ?
Zn01 N00U C01F C01K -17.7(4) . . . . ?
Zn01 N00U C01F C02J 159.8(3) . . . . ?
Zn01 N00Z C021 C01C 0.0(5) . . . . ?
Zn01 N00Z C02F C02L -51.1(4) . . . . ?
Zn02 N00H C01L C01H -4.6(5) . . . . ?
Zn02 N00H C01N C02A 50.4(4) . . . . ?
Zn02 N00L N015 C01I 155.1(3) . . . . ?
Zn02 N00L C025 C01D 17.5(4) . . . . ?
Zn02 N00L C025 C02K -159.5(3) . . . . ?
Zn02 N00Q N00S C01R 145.9(3) . . . . ?
Zn02 N00Q C01H C01L 22.8(4) . . . . ?
Zn02 N00Q C01H C01X -155.7(3) . . . . ?
Zn02 N00R C01D C025 5.9(5) . . . . ?
Zn02 N00R C01M C02S 48.0(4) . . . . ?
Zn02 N00V C01Y C02I 18.5(4) . . . . ?
Zn02 N00V C01Y C02Y -158.7(3) . . . . ?
Zn02 N00X C026 C02N 47.9(4) . . . . ?
Zn02 N00X C02I C01Y -0.2(5) . . . . ?
N00H C01N C02A N00W -54.0(5) . . . . ?
N00I N00K C01B C01V 172.7(3) . . . . ?
N00I N00K C01B C01W -4.7(6) . . . . ?
N00I C01Q C022 C01W -5.3(6) . . . . ?
N00I C01Q C02M N00T 11.6(6) . . . . ?
N00J N00Y C01G C01U 173.1(3) . . . . ?
N00J N00Y C01G C023 -2.8(6) . . . . ?
N00J C01C C01O C023 -3.0(6) . . . . ?
N00J C01C C021 N00Z 11.7(6) . . . . ?
N00K N00I C01Q C022 2.7(6) . . . . ?
N00K N00I C01Q C02M -174.9(3) . . . . ?
N00K C01B C01V N017 -173.3(4) . . . . ?
N00K C01B C01W C022 1.9(6) . . . . ?
N00L N015 C01I C01S 1.6(6) . . . . ?
N00L N015 C01I C024 -176.1(3) . . . . ?
N00L C025 C02K C01S 1.5(7) . . . . ?
N00M C02D C02H N01A -76.7(4) . . . . ?
N00N N00V C01Y C02I 176.4(3) . . . . ?
N00N N00V C01Y C02Y -0.9(6) . . . . ?
N00N C01E C01P N018 171.0(4) . . . . ?
N00N C01E C02R C02Y 1.3(7) . . . . ?
N00Q N00S C01R C01J 3.9(6) . . . . ?
N00Q N00S C01R C01Z -173.9(3) . . . . ?
N00Q C01H C01L N00H -15.1(6) . . . . ?
N00Q C01H C01X C01J 5.2(6) . . . . ?
N00R C01D C025 N00L -16.7(6) . . . . ?
N00R C01D C025 C02K 160.3(4) . . . . ?
N00R C01M C02S N00W -51.3(4) . . . . ?
N00S N00Q C01H C01L 176.4(3) . . . . ?
N00S N00Q C01H C01X -2.1(6) . . . . ?
N00S C01R C01Z N00M 176.7(4) . . . . ?
N00T C02C C02Q N013 53.5(5) . . . . ?
N00U N012 C01T C020 -2.8(6) . . . . ?
N00U N012 C01T C027 174.1(3) . . . . ?
N00U C01F C01K N00O 14.5(6) . . . . ?
N00U C01F C02J C020 -4.7(7) . . . . ?
N00V N00N C01E C01P -174.6(3) . . . . ?
N00V N00N C01E C02R 1.8(6) . . . . ?
N00V C01Y C02I N00X -14.0(6) . . . . ?
N00V C01Y C02Y C02R 3.9(7) . . . . ?
N00X C026 C02N N00W -53.4(5) . . . . ?
N00Y N00J C01C C01O 2.1(6) . . . . ?
N00Y N00J C01C C021 -177.1(3) . . . . ?
N00Y C01G C01U N011 -166.1(4) . . . . ?
N00Y C01G C023 C01O 1.8(6) . . . . ?
N00Z C02F C02L N013 53.9(4) . . . . ?
N010 C02B C02T N016 76.8(5) . . . . ?
N012 N00U C01F C01K -176.3(3) . . . . ?
N012 N00U C01F C02J 1.2(6) . . . . ?
N012 C01T C020 C02J -0.7(7) . . . . ?
N012 C01T C027 N010 -174.5(4) . . . . ?
N013 C028 C02G N00O 52.1(5) . . . . ?
N014 C029 C02E N01A -76.2(4) . . . . ?
N015 N00L C025 C01D 178.9(4) . . . . ?
N015 N00L C025 C02K 1.9(6) . . . . ?
N015 C01I C01S C02K 1.8(7) . . . . ?
N015 C01I C024 N014 168.7(4) . . . . ?
N016 C02O C02V N011 75.6(4) . . . . ?
N016 C02U C02W N017 77.3(4) . . . . ?
N01A C02P C02X N018 -75.2(5) . . . . ?
C01B C01W C022 C01Q 2.9(6) . . . . ?
C01C N00J N00Y C01G 0.8(6) . . . . ?
C01C C01O C023 C01G 1.1(6) . . . . ?
C01D N00R C01M C02S -124.8(4) . . . . ?
C01D C025 C02K C01S -175.2(4) . . . . ?
C01E N00N N00V Zn02 152.2(3) . . . . ?
C01E N00N N00V C01Y -1.9(6) . . . . ?
C01E C02R C02Y C01Y -3.9(7) . . . . ?
C01F N00U N012 C01T 2.5(6) . . . . ?
C01H N00Q N00S C01R -2.5(6) . . . . ?
C01I C01S C02K C025 -3.3(7) . . . . ?
C01J C01R C01Z N00M -1.1(6) . . . . ?
C01K N00O C02G C028 127.4(4) . . . . ?
C01K C01F C02J C020 172.5(4) . . . . ?
C01L N00H C01N C02A -133.0(4) . . . . ?
C01L C01H C01X C01J -173.1(4) . . . . ?
C01M N00R C01D C025 178.8(4) . . . . ?
C01N N00H C01L C01H 178.8(4) . . . . ?
C01O C01C C021 N00Z -167.6(4) . . . . ?
C01P N018 C02X C02P 112.0(5) . . . . ?
C01P C01E C02R C02Y 177.3(4) . . . . ?
C01Q N00I N00K C01B 2.3(5) . . . . ?
C01R C01J C01X C01H -3.7(6) . . . . ?
C01S C01I C024 N014 -9.0(7) . . . . ?
C01T C020 C02J C01F 4.3(7) . . . . ?
C01U N011 C02V C02O -112.7(4) . . . . ?
C01U C01G C023 C01O -173.9(4) . . . . ?
C01V N017 C02W C02U -112.7(4) . . . . ?
C01V C01B C01W C022 -175.2(4) . . . . ?
C01W C01B C01V N017 4.1(6) . . . . ?
C01X C01H C01L N00H 163.4(4) . . . . ?
C01X C01J C01R N00S -0.7(6) . . . . ?
C01X C01J C01R C01Z 176.9(4) . . . . ?
C01Z N00M C02D C02H 111.1(4) . . . . ?
C020 C01T C027 N010 2.5(7) . . . . ?
C021 N00Z C02F C02L 125.9(4) . . . . ?
C021 C01C C01O C023 176.2(4) . . . . ?
C022 C01Q C02M N00T -166.0(4) . . . . ?
C023 C01G C01U N011 9.8(6) . . . . ?
C024 N014 C029 C02E 113.9(4) . . . . ?
C024 C01I C01S C02K 179.3(4) . . . . ?
C025 N00L N015 C01I -3.5(6) . . . . ?
C026 N00X C02I C01Y 178.7(4) . . . . ?
C027 N010 C02B C02T -108.8(4) . . . . ?
C027 C01T C020 C02J -177.3(4) . . . . ?
C028 N013 C02L C02F 81.0(4) . . . . ?
C028 N013 C02Q C02C -148.0(4) . . . . ?
C029 N014 C024 C01I -176.9(4) . . . . ?
C02A N00W C02N C026 -80.8(4) . . . . ?
C02A N00W C02S C01M 148.7(3) . . . . ?
C02B N010 C027 C01T 177.4(4) . . . . ?
C02C N00T C02M C01Q -178.8(4) . . . . ?
C02D N00M C01Z C01R -174.4(4) . . . . ?
C02E N01A C02H C02D 159.3(4) . . . . ?
C02E N01A C02P C02X -82.5(5) . . . . ?
C02F N00Z C021 C01C -177.0(4) . . . . ?
C02G N00O C01K C01F -179.5(4) . . . . ?
C02H N01A C02E C029 -81.4(4) . . . . ?
C02H N01A C02P C02X 157.2(4) . . . . ?
C02I N00X C026 C02N -131.0(4) . . . . ?
C02I C01Y C02Y C02R -173.1(4) . . . . ?
C02J C01F C01K N00O -162.9(4) . . . . ?
C02L N013 C028 C02G -146.9(4) . . . . ?
C02L N013 C02Q C02C 82.5(4) . . . . ?
C02M N00T C02C C02Q 133.2(4) . . . . ?
C02M C01Q C022 C01W 172.1(4) . . . . ?
C02N N00W C02A C01N 148.1(4) . . . . ?
C02N N00W C02S C01M -81.5(4) . . . . ?
C02O N016 C02T C02B 82.6(4) . . . . ?
C02O N016 C02U C02W -160.6(4) . . . . ?
C02P N01A C02E C029 158.5(4) . . . . ?
C02P N01A C02H C02D -80.4(4) . . . . ?
C02Q N013 C028 C02G 83.4(4) . . . . ?
C02Q N013 C02L C02F -149.4(4) . . . . ?
C02R C01E C01P N018 -5.3(7) . . . . ?
C02S N00W C02A C01N -82.4(4) . . . . ?
C02S N00W C02N C026 149.8(4) . . . . ?
C02T N016 C02O C02V -160.1(4) . . . . ?
C02T N016 C02U C02W 80.1(4) . . . . ?
C02U N016 C02O C02V 80.6(4) . . . . ?
C02U N016 C02T C02B -157.9(4) . . . . ?
C02V N011 C01U C01G 175.0(4) . . . . ?
C02W N017 C01V C01B 174.2(4) . . . . ?
C02X N018 C01P C01E -175.6(4) . . . . ?
C02Y C01Y C02I N00X 163.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9905(5)
2 0.0095(5)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: from MeCN by vapour diffusion of diethylether'
_exptl_crystal_preparation       'tested as hydrogen electrocatalyst'
