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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2378377'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C32 H36 B), 2(C22 H43 N4 Zn2), 3(C2 H3 N), 2(C5 H12)'
_chemical_formula_sum            'C124 H191 B2 N11 Zn4'
_chemical_formula_weight         2118.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   12.5774(2)
_cell_length_b                   14.25140(10)
_cell_length_c                   34.1633(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0970(10)
_cell_angle_gamma                90
_cell_volume                     6062.57(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    86876
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.90
_cell_measurement_theta_min      4.72
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.8713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0064
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            98964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.076
_diffrn_reflns_theta_min         4.716
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 5366 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11331
_reflns_number_total             11668
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11668
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+4.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60 = C62-C63
 1.48 with sigma of 0.02
 C63-C62 = C62A-C61A
 1.48 with sigma of 0.02
 C62-C61 = C61A-C60A
 1.48 with sigma of 0.02
 C61-C60 = C60A-C59A
 1.48 with sigma of 0.02
 C62-C63 = C61A-C62A
 1.38 with sigma of 0.02
 C59-C61 = C60-C62 = C61-C63
 2.4 with sigma of 0.02
 C59A-C61A = C60A-C62A = C61A-C63A
 2.4 with sigma of 0.02
 C59-C60 \\sim C59A-C60A \\sim C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C60-C61 \\sim C59A-C60A \\sim C61-C62 \\sim C60A-C61A
 with sigma of 0.02
 N1-C1 \\sim N1-C1A
 with sigma of 0.02
 N1-C8 \\sim N1-C8A
 with sigma of 0.02
 N2-C2 \\sim N2-C2A
 with sigma of 0.02
 N2-C3 \\sim N2-C3A
 with sigma of 0.02
 N3-C4 \\sim N3-C4A
 with sigma of 0.02
 N3-C5A \\sim N3-C5
 with sigma of 0.02
 N4-C6 \\sim N4-C6A
 with sigma of 0.02
 N4-C7A \\sim N4-C7
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C5A-C6 \\sim C5-C6A
 with sigma of 0.02
 C7A-C8 \\sim C7-C8A
 with sigma of 0.02
 N1-C2 \\sim N1-C2A
 with sigma of 0.04
 N1-C7A \\sim N1-C7
 with sigma of 0.04
 N2-C1 \\sim N2-C1A
 with sigma of 0.04
 N2-C4 \\sim N2-C4A
 with sigma of 0.04
 N3-C3 \\sim N3-C3A
 with sigma of 0.04
 N3-C6 \\sim N3-C6A
 with sigma of 0.04
 N4-C5A \\sim N4-C5
 with sigma of 0.04
 N4-C8 \\sim N4-C8A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5A \\sim C5 \\sim C6 \\sim C6A \\sim C7A \\sim C7 \\sim C8 \\sim C8A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C59, C60, C61, C62, C63, C59A, C60A, C61A, C62A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60C)=Sof(H60D)=
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(1)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=
 Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=FVAR(1)
 Sof(C1A)=Sof(H1C)=Sof(H1D)=Sof(C2A)=Sof(H2C)=Sof(H2D)=Sof(C3A)=Sof(H3C)=
 Sof(H3D)=Sof(C4A)=Sof(H4C)=Sof(H4D)=Sof(C5A)=Sof(H5C)=Sof(H5D)=Sof(C6A)=
 Sof(H6C)=Sof(H6D)=Sof(C7A)=Sof(H7C)=Sof(H7D)=Sof(C8A)=Sof(H8C)=Sof(H8D)=1-
 FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(2)
 Fixed Sof: N6(0.5) C57(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C1A(H1C,H1D), C2A(H2C,H2D), C3A(H3C,H3D), C4A(H4C,
 H4D), C5A(H5C,H5D), C6A(H6C,H6D), C7A(H7C,H7D), C8A(H8C,H8D), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C60A(H60C,H60D), C61A(H61C,H61D), C62A(H62C,
 H62D)
6.b Me refined with riding coordinates:
 C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C59A(H59D,H59E,H59F), C63A(H63D,
 H63E,H63F)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40),
 C42(H42), C44(H44), C48(H48), C50(H50), C52(H52)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19266(2) 0.50811(2) 0.35388(2) 0.02278(8) Uani 1 1 d . . . . .
Zn2 Zn 0.22135(2) 0.63865(2) 0.31462(2) 0.03215(9) Uani 1 1 d . . . . .
N1 N 0.26391(14) 0.51749(12) 0.41762(5) 0.0348(4) Uani 1 1 d D . . . .
N2 N 0.32210(12) 0.40210(11) 0.35489(5) 0.0319(3) Uani 1 1 d D . . . .
N3 N 0.10211(13) 0.39023(11) 0.32004(4) 0.0292(3) Uani 1 1 d D . . . .
N4 N 0.04415(12) 0.50500(11) 0.38201(5) 0.0294(3) Uani 1 1 d D . . . .
C1 C 0.3218(3) 0.4311(2) 0.42774(10) 0.0367(7) Uani 0.676(4) 1 d D U P A 1
H1A H 0.270357 0.379370 0.429902 0.044 Uiso 0.676(4) 1 calc R U P A 1
H1B H 0.367779 0.437994 0.453582 0.044 Uiso 0.676(4) 1 calc R U P A 1
C2 C 0.3907(3) 0.4083(3) 0.39591(11) 0.0372(8) Uani 0.676(4) 1 d D U P A 1
H2A H 0.427844 0.347764 0.402137 0.045 Uiso 0.676(4) 1 calc R U P A 1
H2B H 0.446022 0.457552 0.395493 0.045 Uiso 0.676(4) 1 calc R U P A 1
C3 C 0.2714(2) 0.30993(18) 0.35122(10) 0.0291(6) Uani 0.676(4) 1 d D U P A 1
H3A H 0.239954 0.294910 0.375465 0.035 Uiso 0.676(4) 1 calc R U P A 1
H3B H 0.325137 0.261214 0.347488 0.035 Uiso 0.676(4) 1 calc R U P A 1
C4 C 0.1843(3) 0.3123(2) 0.31584(10) 0.0307(7) Uani 0.676(4) 1 d D U P A 1
H4A H 0.147112 0.250956 0.313202 0.037 Uiso 0.676(4) 1 calc R U P A 1
H4B H 0.217175 0.323166 0.291555 0.037 Uiso 0.676(4) 1 calc R U P A 1
C5 C 0.0235(3) 0.3558(2) 0.34373(9) 0.0282(6) Uani 0.676(4) 1 d D U P A 1
H5A H 0.059796 0.319262 0.366410 0.034 Uiso 0.676(4) 1 calc R U P A 1
H5B H -0.028272 0.314097 0.327612 0.034 Uiso 0.676(4) 1 calc R U P A 1
C6 C -0.0350(2) 0.4384(2) 0.35852(11) 0.0315(7) Uani 0.676(4) 1 d D U P A 1
H6A H -0.087222 0.415641 0.375484 0.038 Uiso 0.676(4) 1 calc R U P A 1
H6B H -0.075170 0.472174 0.335784 0.038 Uiso 0.676(4) 1 calc R U P A 1
C7 C 0.0728(3) 0.4737(3) 0.42177(11) 0.0325(8) Uani 0.676(4) 1 d D U P A 1
H7A H 0.089247 0.405724 0.421893 0.039 Uiso 0.676(4) 1 calc R U P A 1
H7B H 0.011650 0.483354 0.436655 0.039 Uiso 0.676(4) 1 calc R U P A 1
C8 C 0.1697(3) 0.5270(3) 0.44162(9) 0.0362(7) Uani 0.676(4) 1 d D U P A 1
H8A H 0.191250 0.502058 0.468624 0.043 Uiso 0.676(4) 1 calc R U P A 1
H8B H 0.151059 0.594066 0.443872 0.043 Uiso 0.676(4) 1 calc R U P A 1
C1A C 0.3694(6) 0.4553(5) 0.4192(2) 0.0378(15) Uani 0.324(4) 1 d D U P A 2
H1C H 0.428054 0.494710 0.411601 0.045 Uiso 0.324(4) 1 calc R U P A 2
H1D H 0.391340 0.433746 0.446656 0.045 Uiso 0.324(4) 1 calc R U P A 2
C2A C 0.3546(7) 0.3711(5) 0.3923(2) 0.0354(14) Uani 0.324(4) 1 d D U P A 2
H2C H 0.423074 0.336308 0.393375 0.042 Uiso 0.324(4) 1 calc R U P A 2
H2D H 0.300003 0.328393 0.400682 0.042 Uiso 0.324(4) 1 calc R U P A 2
C3A C 0.2704(5) 0.3198(4) 0.3270(2) 0.0327(13) Uani 0.324(4) 1 d D U P A 2
H3C H 0.278965 0.334151 0.299271 0.039 Uiso 0.324(4) 1 calc R U P A 2
H3D H 0.309059 0.260510 0.334484 0.039 Uiso 0.324(4) 1 calc R U P A 2
C4A C 0.1548(6) 0.3071(4) 0.3299(2) 0.0302(14) Uani 0.324(4) 1 d D U P A 2
H4C H 0.124521 0.256715 0.311720 0.036 Uiso 0.324(4) 1 calc R U P A 2
H4D H 0.145637 0.288809 0.357190 0.036 Uiso 0.324(4) 1 calc R U P A 2
C5A C -0.0134(6) 0.3915(5) 0.3334(2) 0.0310(13) Uani 0.324(4) 1 d D U P A 2
H5C H -0.058319 0.439435 0.317976 0.037 Uiso 0.324(4) 1 calc R U P A 2
H5D H -0.048094 0.329654 0.327867 0.037 Uiso 0.324(4) 1 calc R U P A 2
C6A C -0.0069(5) 0.4131(4) 0.3768(2) 0.0303(12) Uani 0.324(4) 1 d D U P A 2
H6C H -0.079485 0.414653 0.384827 0.036 Uiso 0.324(4) 1 calc R U P A 2
H6D H 0.036588 0.365155 0.392821 0.036 Uiso 0.324(4) 1 calc R U P A 2
C7A C 0.0829(7) 0.5144(6) 0.4279(2) 0.0325(15) Uani 0.324(4) 1 d D U P A 2
H7C H 0.085927 0.581635 0.435232 0.039 Uiso 0.324(4) 1 calc R U P A 2
H7D H 0.030030 0.483518 0.442547 0.039 Uiso 0.324(4) 1 calc R U P A 2
C8A C 0.1927(5) 0.4706(5) 0.44016(17) 0.0355(13) Uani 0.324(4) 1 d D U P A 2
H8C H 0.216110 0.479556 0.468815 0.043 Uiso 0.324(4) 1 calc R U P A 2
H8D H 0.190714 0.402478 0.434350 0.043 Uiso 0.324(4) 1 calc R U P A 2
C9 C 0.3224(3) 0.60428(18) 0.42739(9) 0.0651(8) Uani 1 1 d . . . . .
H9A H 0.381433 0.609265 0.411607 0.098 Uiso 1 1 calc R U . . .
H9B H 0.351451 0.604368 0.455558 0.098 Uiso 1 1 calc R U . . .
H9C H 0.273672 0.657728 0.421605 0.098 Uiso 1 1 calc R U . . .
C10 C 0.39760(19) 0.42491(19) 0.32771(8) 0.0540(6) Uani 1 1 d . . . . .
H10A H 0.359613 0.426818 0.300632 0.081 Uiso 1 1 calc R U . . .
H10B H 0.453967 0.376990 0.329599 0.081 Uiso 1 1 calc R U . . .
H10C H 0.430057 0.486301 0.334606 0.081 Uiso 1 1 calc R U . . .
C11 C 0.0632(2) 0.41788(16) 0.27955(6) 0.0472(5) Uani 1 1 d . . . . .
H11A H 0.013876 0.471077 0.279689 0.071 Uiso 1 1 calc R U . . .
H11B H 0.025402 0.365022 0.265475 0.071 Uiso 1 1 calc R U . . .
H11C H 0.124114 0.436166 0.266228 0.071 Uiso 1 1 calc R U . . .
C12 C -0.0109(2) 0.59547(17) 0.37664(7) 0.0495(6) Uani 1 1 d . . . . .
H12A H 0.037713 0.645431 0.387808 0.074 Uiso 1 1 calc R U . . .
H12B H -0.074643 0.594554 0.390156 0.074 Uiso 1 1 calc R U . . .
H12C H -0.032624 0.607047 0.348373 0.074 Uiso 1 1 calc R U . . .
C13 C 0.27582(16) 0.65675(13) 0.25207(6) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.17183(15) 0.69554(12) 0.25114(5) 0.0294(4) Uani 1 1 d . . . . .
C15 C 0.17884(15) 0.77122(12) 0.27854(5) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.28787(16) 0.77906(13) 0.29639(6) 0.0316(4) Uani 1 1 d . . . . .
C17 C 0.34760(16) 0.70736(13) 0.27991(6) 0.0335(4) Uani 1 1 d . . . . .
C18 C 0.3053(2) 0.57558(14) 0.22743(7) 0.0429(5) Uani 1 1 d . . . . .
H18A H 0.380030 0.557457 0.236155 0.064 Uiso 1 1 calc R U . . .
H18B H 0.296978 0.594241 0.199560 0.064 Uiso 1 1 calc R U . . .
H18C H 0.258002 0.522263 0.230569 0.064 Uiso 1 1 calc R U . . .
C19 C 0.07164(18) 0.66407(15) 0.22514(6) 0.0400(5) Uani 1 1 d . . . . .
H19A H 0.081795 0.600150 0.215756 0.060 Uiso 1 1 calc R U . . .
H19B H 0.056845 0.706470 0.202441 0.060 Uiso 1 1 calc R U . . .
H19C H 0.011007 0.665086 0.240278 0.060 Uiso 1 1 calc R U . . .
C20 C 0.08667(17) 0.83295(14) 0.28604(7) 0.0395(5) Uani 1 1 d . . . . .
H20A H 0.021875 0.794677 0.285868 0.059 Uiso 1 1 calc R U . . .
H20B H 0.074090 0.880799 0.265307 0.059 Uiso 1 1 calc R U . . .
H20C H 0.104072 0.863547 0.311841 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3334(2) 0.85227(15) 0.32570(7) 0.0435(5) Uani 1 1 d . . . . .
H21A H 0.387139 0.823454 0.345651 0.065 Uiso 1 1 calc R U . . .
H21B H 0.275546 0.879075 0.338613 0.065 Uiso 1 1 calc R U . . .
H21C H 0.367188 0.902023 0.311949 0.065 Uiso 1 1 calc R U . . .
C22 C 0.46660(18) 0.69158(18) 0.28969(8) 0.0501(6) Uani 1 1 d . . . . .
H22A H 0.503631 0.723014 0.269961 0.075 Uiso 1 1 calc R U . . .
H22B H 0.481715 0.624131 0.289537 0.075 Uiso 1 1 calc R U . . .
H22C H 0.491989 0.717302 0.315948 0.075 Uiso 1 1 calc R U . . .
C23 C 0.71787(12) 0.31191(12) 0.40191(5) 0.0231(3) Uani 1 1 d . . . . .
C24 C 0.70406(13) 0.30700(12) 0.36041(5) 0.0250(3) Uani 1 1 d . . . . .
H24 H 0.706339 0.247139 0.348321 0.030 Uiso 1 1 calc R U . . .
C25 C 0.68713(14) 0.38602(13) 0.33605(5) 0.0289(4) Uani 1 1 d . . . . .
C26 C 0.68099(13) 0.47371(13) 0.35350(6) 0.0303(4) Uani 1 1 d . . . . .
H26 H 0.669348 0.527973 0.337309 0.036 Uiso 1 1 calc R U . . .
C27 C 0.69174(13) 0.48275(13) 0.39448(6) 0.0289(4) Uani 1 1 d . . . . .
C28 C 0.71108(13) 0.40245(13) 0.41769(5) 0.0262(3) Uani 1 1 d . . . . .
H28 H 0.720149 0.409282 0.445626 0.031 Uiso 1 1 calc R U . . .
C29 C 0.67581(18) 0.37627(16) 0.29166(6) 0.0404(5) Uani 1 1 d . . . . .
H29A H 0.745648 0.386913 0.282826 0.061 Uiso 1 1 calc R U . . .
H29B H 0.624031 0.422596 0.279314 0.061 Uiso 1 1 calc R U . . .
H29C H 0.650388 0.312982 0.284021 0.061 Uiso 1 1 calc R U . . .
C30 C 0.67969(16) 0.57779(14) 0.41291(7) 0.0395(5) Uani 1 1 d . . . . .
H30A H 0.722828 0.623993 0.400860 0.059 Uiso 1 1 calc R U . . .
H30B H 0.704413 0.574401 0.441393 0.059 Uiso 1 1 calc R U . . .
H30C H 0.604024 0.596650 0.408451 0.059 Uiso 1 1 calc R U . . .
C31 C 0.77537(13) 0.12596(12) 0.41068(5) 0.0244(3) Uani 1 1 d . . . . .
C32 C 0.85673(13) 0.13260(12) 0.38652(5) 0.0249(3) Uani 1 1 d . . . . .
H32 H 0.878906 0.193237 0.379424 0.030 Uiso 1 1 calc R U . . .
C33 C 0.90660(14) 0.05443(13) 0.37242(5) 0.0288(4) Uani 1 1 d . . . . .
C34 C 0.87485(15) -0.03475(14) 0.38270(6) 0.0326(4) Uani 1 1 d . . . . .
H34 H 0.907513 -0.088507 0.373051 0.039 Uiso 1 1 calc R U . . .
C35 C 0.79565(15) -0.04587(13) 0.40697(6) 0.0344(4) Uani 1 1 d . . . . .
C36 C 0.74822(14) 0.03416(13) 0.42048(6) 0.0299(4) Uani 1 1 d . . . . .
H36 H 0.694645 0.026110 0.437214 0.036 Uiso 1 1 calc R U . . .
C37 C 0.99318(16) 0.06662(15) 0.34623(6) 0.0373(4) Uani 1 1 d . . . . .
H37A H 0.973941 0.118589 0.327809 0.056 Uiso 1 1 calc R U . . .
H37B H 0.999899 0.008730 0.331291 0.056 Uiso 1 1 calc R U . . .
H37C H 1.061741 0.080419 0.362638 0.056 Uiso 1 1 calc R U . . .
C38 C 0.76098(18) -0.14264(15) 0.41804(9) 0.0507(6) Uani 1 1 d . . . . .
H38A H 0.791875 -0.189672 0.402009 0.076 Uiso 1 1 calc R U . . .
H38B H 0.682450 -0.146849 0.413202 0.076 Uiso 1 1 calc R U . . .
H38C H 0.786106 -0.154173 0.446102 0.076 Uiso 1 1 calc R U . . .
C39 C 0.80189(13) 0.23165(12) 0.47273(5) 0.0240(3) Uani 1 1 d . . . . .
C40 C 0.89484(13) 0.28706(12) 0.47719(5) 0.0247(3) Uani 1 1 d . . . . .
H40 H 0.908010 0.325782 0.455752 0.030 Uiso 1 1 calc R U . . .
C41 C 0.96900(13) 0.28799(13) 0.51169(5) 0.0265(3) Uani 1 1 d . . . . .
C42 C 0.94928(14) 0.23271(13) 0.54355(5) 0.0282(4) Uani 1 1 d . . . . .
H42 H 0.999498 0.232175 0.567082 0.034 Uiso 1 1 calc R U . . .
C43 C 0.85636(14) 0.17808(13) 0.54119(5) 0.0286(4) Uani 1 1 d . . . . .
C44 C 0.78589(13) 0.17782(13) 0.50605(5) 0.0275(4) Uani 1 1 d . . . . .
H44 H 0.723683 0.139406 0.504362 0.033 Uiso 1 1 calc R U . . .
C45 C 1.06993(15) 0.34614(14) 0.51425(6) 0.0329(4) Uani 1 1 d . . . . .
H45A H 1.110857 0.327492 0.493140 0.049 Uiso 1 1 calc R U . . .
H45B H 1.113706 0.336040 0.539984 0.049 Uiso 1 1 calc R U . . .
H45C H 1.050801 0.412679 0.511295 0.049 Uiso 1 1 calc R U . . .
C46 C 0.83256(16) 0.12201(16) 0.57664(6) 0.0379(4) Uani 1 1 d . . . . .
H46A H 0.801562 0.163437 0.594944 0.057 Uiso 1 1 calc R U . . .
H46B H 0.899268 0.094474 0.590087 0.057 Uiso 1 1 calc R U . . .
H46C H 0.781463 0.071852 0.567805 0.057 Uiso 1 1 calc R U . . .
C47 C 0.59834(13) 0.20103(12) 0.43666(5) 0.0232(3) Uani 1 1 d . . . . .
C48 C 0.55444(14) 0.24394(13) 0.46772(5) 0.0284(4) Uani 1 1 d . . . . .
H48 H 0.600137 0.281044 0.486099 0.034 Uiso 1 1 calc R U . . .
C49 C 0.44687(14) 0.23468(15) 0.47289(6) 0.0339(4) Uani 1 1 d . . . . .
C50 C 0.38002(14) 0.18097(15) 0.44601(6) 0.0330(4) Uani 1 1 d . . . . .
H50 H 0.306792 0.173289 0.449337 0.040 Uiso 1 1 calc R U . . .
C51 C 0.41864(14) 0.13797(12) 0.41412(6) 0.0286(4) Uani 1 1 d . . . . .
C52 C 0.52679(13) 0.14940(12) 0.40997(5) 0.0250(3) Uani 1 1 d . . . . .
H52 H 0.552802 0.120825 0.388051 0.030 Uiso 1 1 calc R U . . .
C53 C 0.40518(18) 0.2809(2) 0.50780(7) 0.0548(7) Uani 1 1 d . . . . .
H53A H 0.327285 0.289484 0.501739 0.082 Uiso 1 1 calc R U . . .
H53B H 0.439829 0.342153 0.512951 0.082 Uiso 1 1 calc R U . . .
H53C H 0.421533 0.241013 0.531231 0.082 Uiso 1 1 calc R U . . .
C54 C 0.34591(16) 0.07822(15) 0.38518(7) 0.0388(4) Uani 1 1 d . . . . .
H54A H 0.350924 0.012598 0.393816 0.058 Uiso 1 1 calc R U . . .
H54B H 0.368042 0.083398 0.358883 0.058 Uiso 1 1 calc R U . . .
H54C H 0.271612 0.099920 0.384074 0.058 Uiso 1 1 calc R U . . .
B1 B 0.72400(14) 0.21839(14) 0.43013(6) 0.0230(4) Uani 1 1 d . . . . .
N5 N 1.11101(12) 0.21451(12) 0.42767(5) 0.0349(4) Uani 1 1 d . . . . .
C55 C 1.07921(14) 0.15564(14) 0.44561(6) 0.0297(4) Uani 1 1 d . . . . .
C56 C 1.04016(15) 0.08056(13) 0.46897(6) 0.0317(4) Uani 1 1 d . . . . .
H56A H 0.995609 0.037287 0.451381 0.048 Uiso 1 1 calc R U . . .
H56B H 0.997283 0.107575 0.487995 0.048 Uiso 1 1 calc R U . . .
H56C H 1.101387 0.046430 0.483197 0.048 Uiso 1 1 calc R U . . .
N6 N 0.5351(4) 0.1296(4) 0.57218(15) 0.0641(12) Uani 0.5 1 d . . P B -1
C57 C 0.5214(4) 0.0821(4) 0.54526(16) 0.0484(11) Uani 0.5 1 d . . P B -1
C58 C 0.5027(6) 0.0228(4) 0.51129(17) 0.0696(17) Uani 0.5 1 d . . P B -1
H58A H 0.547636 0.043424 0.491691 0.104 Uiso 0.5 1 calc R U P B -1
H58B H 0.426885 0.026464 0.499824 0.104 Uiso 0.5 1 calc R U P B -1
H58C H 0.520766 -0.042075 0.519043 0.104 Uiso 0.5 1 calc R U P B -1
C59 C 0.7181(4) 0.1800(4) 0.20921(16) 0.0818(18) Uani 0.628(7) 1 d D . P C 1
H59A H 0.774910 0.223709 0.204370 0.123 Uiso 0.628(7) 1 calc R U P C 1
H59B H 0.703204 0.136588 0.186851 0.123 Uiso 0.628(7) 1 calc R U P C 1
H59C H 0.652784 0.215194 0.212189 0.123 Uiso 0.628(7) 1 calc R U P C 1
C60 C 0.7525(7) 0.1275(5) 0.24493(17) 0.0824(19) Uani 0.628(7) 1 d D . P C 1
H60A H 0.820043 0.094773 0.241554 0.099 Uiso 0.628(7) 1 calc R U P C 1
H60B H 0.769858 0.173012 0.266774 0.099 Uiso 0.628(7) 1 calc R U P C 1
C61 C 0.6849(4) 0.0636(4) 0.25648(16) 0.0462(12) Uani 0.628(7) 1 d D . P C 1
H61A H 0.671763 0.015281 0.235542 0.055 Uiso 0.628(7) 1 calc R U P C 1
H61B H 0.615494 0.095158 0.258027 0.055 Uiso 0.628(7) 1 calc R U P C 1
C62 C 0.7173(5) 0.0165(5) 0.29349(17) 0.087(2) Uani 0.628(7) 1 d D . P C 1
H62A H 0.720177 0.063197 0.315050 0.104 Uiso 0.628(7) 1 calc R U P C 1
H62B H 0.790925 -0.008107 0.293545 0.104 Uiso 0.628(7) 1 calc R U P C 1
C63 C 0.6469(6) -0.0625(7) 0.30245(19) 0.117(3) Uani 0.628(7) 1 d D . P C 1
H63A H 0.675285 -0.089969 0.328091 0.176 Uiso 0.628(7) 1 calc R U P C 1
H63B H 0.574054 -0.038925 0.303360 0.176 Uiso 0.628(7) 1 calc R U P C 1
H63C H 0.644979 -0.110407 0.281802 0.176 Uiso 0.628(7) 1 calc R U P C 1
C59A C 0.7885(14) 0.1433(12) 0.2627(5) 0.148(6) Uani 0.372(7) 1 d D . P C 2
H59D H 0.812212 0.196171 0.247729 0.222 Uiso 0.372(7) 1 calc R U P C 2
H59E H 0.774434 0.165225 0.288643 0.222 Uiso 0.372(7) 1 calc R U P C 2
H59F H 0.844618 0.095145 0.266105 0.222 Uiso 0.372(7) 1 calc R U P C 2
C60A C 0.6864(12) 0.1020(11) 0.2402(5) 0.154(7) Uani 0.372(7) 1 d D . P C 2
H60C H 0.627820 0.148990 0.236721 0.185 Uiso 0.372(7) 1 calc R U P C 2
H60D H 0.698571 0.078344 0.214001 0.185 Uiso 0.372(7) 1 calc R U P C 2
C61A C 0.6640(14) 0.0321(12) 0.2637(5) 0.127(6) Uani 0.372(7) 1 d D . P C 2
H61C H 0.709151 -0.020729 0.256890 0.153 Uiso 0.372(7) 1 calc R U P C 2
H61D H 0.589183 0.014238 0.253466 0.153 Uiso 0.372(7) 1 calc R U P C 2
C62A C 0.6693(17) 0.0272(11) 0.3047(5) 0.147(7) Uani 0.372(7) 1 d D . P C 2
H62C H 0.745866 0.015600 0.314766 0.177 Uiso 0.372(7) 1 calc R U P C 2
H62D H 0.653741 0.091577 0.313163 0.177 Uiso 0.372(7) 1 calc R U P C 2
C63A C 0.6147(11) -0.0290(12) 0.3255(6) 0.151(7) Uani 0.372(7) 1 d D . P C 2
H63D H 0.635296 -0.016486 0.353778 0.226 Uiso 0.372(7) 1 calc R U P C 2
H63E H 0.537578 -0.017648 0.318288 0.226 Uiso 0.372(7) 1 calc R U P C 2
H63F H 0.630820 -0.094545 0.319911 0.226 Uiso 0.372(7) 1 calc R U P C 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 Zn2 2.3510(3) . ?
Zn1 N1 2.2388(17) . ?
Zn1 N2 2.2177(15) . ?
Zn1 N3 2.2550(15) . ?
Zn1 N4 2.2181(15) . ?
Zn2 C13 2.3484(18) . ?
Zn2 C14 2.3168(18) . ?
Zn2 C15 2.2779(17) . ?
Zn2 C16 2.2889(18) . ?
Zn2 C17 2.3275(18) . ?
N1 C1 1.448(3) . ?
N1 C8 1.539(4) . ?
N1 C1A 1.590(7) . ?
N1 C8A 1.427(6) . ?
N1 C9 1.454(3) . ?
N2 C2 1.541(4) . ?
N2 C3 1.458(3) . ?
N2 C2A 1.359(7) . ?
N2 C3A 1.592(6) . ?
N2 C10 1.455(2) . ?
N3 C4 1.537(4) . ?
N3 C5 1.448(3) . ?
N3 C4A 1.376(7) . ?
N3 C5A 1.583(6) . ?
N3 C11 1.455(3) . ?
N4 C6 1.520(3) . ?
N4 C7 1.427(4) . ?
N4 C6A 1.459(6) . ?
N4 C7A 1.581(8) . ?
N4 C12 1.463(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.513(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C1A C2A 1.507(9) . ?
C2A H2C 0.9900 . ?
C2A H2D 0.9900 . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C3A C4A 1.482(8) . ?
C4A H4C 0.9900 . ?
C4A H4D 0.9900 . ?
C5A H5C 0.9900 . ?
C5A H5D 0.9900 . ?
C5A C6A 1.505(10) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C7A C8A 1.519(11) . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.416(3) . ?
C13 C17 1.414(3) . ?
C13 C18 1.507(3) . ?
C14 C15 1.423(3) . ?
C14 C19 1.504(3) . ?
C15 C16 1.425(3) . ?
C15 C20 1.506(3) . ?
C16 C17 1.430(3) . ?
C16 C21 1.502(3) . ?
C17 C22 1.504(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.406(2) . ?
C23 C28 1.406(2) . ?
C23 B1 1.640(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(3) . ?
C25 C26 1.391(3) . ?
C25 C29 1.510(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 C28 1.394(3) . ?
C27 C30 1.510(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.405(2) . ?
C31 C36 1.405(2) . ?
C31 B1 1.648(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(2) . ?
C33 C34 1.392(3) . ?
C33 C37 1.514(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C35 C36 1.395(3) . ?
C35 C38 1.510(3) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.401(2) . ?
C39 C44 1.410(2) . ?
C39 B1 1.647(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(2) . ?
C41 C42 1.394(3) . ?
C41 C45 1.508(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 C44 1.388(3) . ?
C43 C46 1.515(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.404(2) . ?
C47 C52 1.397(2) . ?
C47 B1 1.646(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(2) . ?
C49 C50 1.385(3) . ?
C49 C53 1.519(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(3) . ?
C51 C52 1.397(2) . ?
C51 C54 1.512(3) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5 C55 1.144(3) . ?
C55 C56 1.460(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N6 C57 1.136(7) . ?
C57 C58 1.428(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.445(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.342(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.439(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.490(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C59A C60A 1.517(12) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.334(11) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.394(12) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.326(13) . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn2 115.79(4) . . ?
N1 Zn1 N3 130.33(6) . . ?
N2 Zn1 Zn2 112.12(4) . . ?
N2 Zn1 N1 80.40(6) . . ?
N2 Zn1 N3 79.46(6) . . ?
N2 Zn1 N4 129.85(6) . . ?
N3 Zn1 Zn2 113.83(4) . . ?
N4 Zn1 Zn2 117.99(4) . . ?
N4 Zn1 N1 79.98(6) . . ?
N4 Zn1 N3 79.16(6) . . ?
C13 Zn2 Zn1 133.95(5) . . ?
C14 Zn2 Zn1 140.21(5) . . ?
C14 Zn2 C13 35.34(7) . . ?
C14 Zn2 C17 59.25(7) . . ?
C15 Zn2 Zn1 157.20(5) . . ?
C15 Zn2 C13 59.53(6) . . ?
C15 Zn2 C14 36.06(6) . . ?
C15 Zn2 C16 36.35(7) . . ?
C15 Zn2 C17 60.02(7) . . ?
C16 Zn2 Zn1 159.78(5) . . ?
C16 Zn2 C13 59.45(7) . . ?
C16 Zn2 C14 59.99(7) . . ?
C16 Zn2 C17 36.08(7) . . ?
C17 Zn2 Zn1 142.58(5) . . ?
C17 Zn2 C13 35.19(7) . . ?
C1 N1 Zn1 107.48(15) . . ?
C1 N1 C8 110.3(2) . . ?
C1 N1 C9 116.6(2) . . ?
C8 N1 Zn1 106.91(14) . . ?
C1A N1 Zn1 102.5(3) . . ?
C8A N1 Zn1 107.5(3) . . ?
C8A N1 C1A 107.8(4) . . ?
C8A N1 C9 127.6(4) . . ?
C9 N1 Zn1 113.23(15) . . ?
C9 N1 C8 101.8(2) . . ?
C9 N1 C1A 94.2(3) . . ?
C2 N2 Zn1 106.90(16) . . ?
C3 N2 Zn1 107.52(13) . . ?
C3 N2 C2 108.2(2) . . ?
C2A N2 Zn1 111.0(3) . . ?
C2A N2 C3A 111.5(5) . . ?
C2A N2 C10 122.4(4) . . ?
C3A N2 Zn1 104.8(2) . . ?
C10 N2 Zn1 112.42(13) . . ?
C10 N2 C2 103.6(2) . . ?
C10 N2 C3 117.6(2) . . ?
C10 N2 C3A 91.8(3) . . ?
C4 N3 Zn1 106.76(15) . . ?
C5 N3 Zn1 107.52(14) . . ?
C5 N3 C4 109.2(2) . . ?
C5 N3 C11 117.3(2) . . ?
C4A N3 Zn1 108.9(3) . . ?
C4A N3 C5A 111.7(4) . . ?
C4A N3 C11 123.5(4) . . ?
C5A N3 Zn1 105.1(2) . . ?
C11 N3 Zn1 111.32(12) . . ?
C11 N3 C4 104.31(19) . . ?
C11 N3 C5A 94.1(3) . . ?
C6 N4 Zn1 108.21(14) . . ?
C7 N4 Zn1 107.65(17) . . ?
C7 N4 C6 111.5(2) . . ?
C7 N4 C12 116.5(2) . . ?
C6A N4 Zn1 110.4(2) . . ?
C6A N4 C7A 105.4(4) . . ?
C6A N4 C12 125.7(3) . . ?
C7A N4 Zn1 105.5(3) . . ?
C12 N4 Zn1 109.91(13) . . ?
C12 N4 C6 102.8(2) . . ?
C12 N4 C7A 97.1(3) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.2(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 N2 111.1(2) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
N2 C3 C4 107.9(2) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 N3 111.2(2) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
N3 C5 C6 109.0(3) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N4 C6 H6A 109.6 . . ?
N4 C6 H6B 109.6 . . ?
C5 C6 N4 110.4(2) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C8 110.4(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C7 C8 N1 110.4(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N1 C1A H1C 109.0 . . ?
N1 C1A H1D 109.0 . . ?
H1C C1A H1D 107.8 . . ?
C2A C1A N1 113.1(5) . . ?
C2A C1A H1C 109.0 . . ?
C2A C1A H1D 109.0 . . ?
N2 C2A C1A 108.0(6) . . ?
N2 C2A H2C 110.1 . . ?
N2 C2A H2D 110.1 . . ?
C1A C2A H2C 110.1 . . ?
C1A C2A H2D 110.1 . . ?
H2C C2A H2D 108.4 . . ?
N2 C3A H3C 109.3 . . ?
N2 C3A H3D 109.3 . . ?
H3C C3A H3D 107.9 . . ?
C4A C3A N2 111.8(5) . . ?
C4A C3A H3C 109.3 . . ?
C4A C3A H3D 109.3 . . ?
N3 C4A C3A 108.8(5) . . ?
N3 C4A H4C 109.9 . . ?
N3 C4A H4D 109.9 . . ?
C3A C4A H4C 109.9 . . ?
C3A C4A H4D 109.9 . . ?
H4C C4A H4D 108.3 . . ?
N3 C5A H5C 109.4 . . ?
N3 C5A H5D 109.4 . . ?
H5C C5A H5D 108.0 . . ?
C6A C5A N3 111.2(5) . . ?
C6A C5A H5C 109.4 . . ?
C6A C5A H5D 109.4 . . ?
N4 C6A C5A 105.4(5) . . ?
N4 C6A H6C 110.7 . . ?
N4 C6A H6D 110.7 . . ?
C5A C6A H6C 110.7 . . ?
C5A C6A H6D 110.7 . . ?
H6C C6A H6D 108.8 . . ?
N4 C7A H7C 109.1 . . ?
N4 C7A H7D 109.1 . . ?
H7C C7A H7D 107.9 . . ?
C8A C7A N4 112.3(5) . . ?
C8A C7A H7C 109.1 . . ?
C8A C7A H7D 109.1 . . ?
N1 C8A C7A 105.9(5) . . ?
N1 C8A H8C 110.6 . . ?
N1 C8A H8D 110.6 . . ?
C7A C8A H8C 110.6 . . ?
C7A C8A H8D 110.6 . . ?
H8C C8A H8D 108.7 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Zn2 71.12(10) . . ?
C14 C13 C18 125.88(19) . . ?
C17 C13 Zn2 71.60(11) . . ?
C17 C13 C14 108.44(16) . . ?
C17 C13 C18 125.69(19) . . ?
C18 C13 Zn2 123.37(13) . . ?
C13 C14 Zn2 73.55(11) . . ?
C13 C14 C15 108.05(17) . . ?
C13 C14 C19 126.23(18) . . ?
C15 C14 Zn2 70.48(10) . . ?
C15 C14 C19 125.71(18) . . ?
C19 C14 Zn2 122.74(12) . . ?
C14 C15 Zn2 73.46(10) . . ?
C14 C15 C16 107.93(16) . . ?
C14 C15 C20 125.25(18) . . ?
C16 C15 Zn2 72.24(10) . . ?
C16 C15 C20 126.81(18) . . ?
C20 C15 Zn2 121.34(12) . . ?
C15 C16 Zn2 71.41(10) . . ?
C15 C16 C17 107.63(17) . . ?
C15 C16 C21 126.39(18) . . ?
C17 C16 Zn2 73.43(10) . . ?
C17 C16 C21 125.92(19) . . ?
C21 C16 Zn2 123.06(13) . . ?
C13 C17 Zn2 73.21(10) . . ?
C13 C17 C16 107.96(17) . . ?
C13 C17 C22 126.48(19) . . ?
C16 C17 Zn2 70.49(10) . . ?
C16 C17 C22 125.5(2) . . ?
C22 C17 Zn2 123.57(14) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 115.27(16) . . ?
C24 C23 B1 122.77(15) . . ?
C28 C23 B1 121.39(15) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.16(17) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 C29 120.57(17) . . ?
C26 C25 C24 118.77(17) . . ?
C26 C25 C29 120.66(17) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.67(17) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 118.70(17) . . ?
C26 C27 C30 120.04(18) . . ?
C28 C27 C30 121.24(18) . . ?
C23 C28 H28 118.3 . . ?
C27 C28 C23 123.41(17) . . ?
C27 C28 H28 118.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 B1 122.85(15) . . ?
C36 C31 C32 115.10(16) . . ?
C36 C31 B1 121.75(15) . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.25(16) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 C37 120.51(17) . . ?
C34 C33 C32 118.85(16) . . ?
C34 C33 C37 120.65(17) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.60(17) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 118.62(17) . . ?
C34 C35 C38 120.61(18) . . ?
C36 C35 C38 120.77(18) . . ?
C31 C36 H36 118.2 . . ?
C35 C36 C31 123.57(17) . . ?
C35 C36 H36 118.2 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.50(16) . . ?
C40 C39 B1 122.96(15) . . ?
C44 C39 B1 121.07(15) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 123.02(16) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C45 120.73(16) . . ?
C42 C41 C40 118.85(16) . . ?
C42 C41 C45 120.41(16) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.63(16) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C46 120.38(17) . . ?
C44 C43 C42 118.57(16) . . ?
C44 C43 C46 121.04(17) . . ?
C39 C44 H44 118.3 . . ?
C43 C44 C39 123.38(17) . . ?
C43 C44 H44 118.3 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 B1 121.64(15) . . ?
C52 C47 C48 115.92(15) . . ?
C52 C47 B1 122.24(15) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.11(17) . . ?
C49 C48 H48 118.4 . . ?
C48 C49 C53 120.42(19) . . ?
C50 C49 C48 118.51(17) . . ?
C50 C49 C53 121.05(17) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 120.97(16) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C52 118.63(17) . . ?
C50 C51 C54 120.86(17) . . ?
C52 C51 C54 120.50(18) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 C47 122.83(17) . . ?
C51 C52 H52 118.6 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C23 B1 C31 113.65(14) . . ?
C23 B1 C39 113.52(14) . . ?
C23 B1 C47 103.61(13) . . ?
C39 B1 C31 103.30(13) . . ?
C47 B1 C31 111.91(14) . . ?
C47 B1 C39 111.13(13) . . ?
N5 C55 C56 179.1(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 C58 179.2(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 107.8 . . ?
C59 C60 H60B 107.8 . . ?
H60A C60 H60B 107.1 . . ?
C61 C60 C59 118.2(6) . . ?
C61 C60 H60A 107.8 . . ?
C61 C60 H60B 107.8 . . ?
C60 C61 H61A 107.9 . . ?
C60 C61 H61B 107.9 . . ?
C60 C61 C62 117.5(5) . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 H61A 107.9 . . ?
C62 C61 H61B 107.9 . . ?
C61 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C61 C62 C63 115.5(6) . . ?
H62A C62 H62B 107.5 . . ?
C63 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C60A C59A H59D 109.5 . . ?
C60A C59A H59E 109.5 . . ?
C60A C59A H59F 109.5 . . ?
C59A C60A H60C 111.2 . . ?
C59A C60A H60D 111.2 . . ?
H60C C60A H60D 109.1 . . ?
C61A C60A C59A 102.8(12) . . ?
C61A C60A H60C 111.2 . . ?
C61A C60A H60D 111.2 . . ?
C60A C61A H61C 104.5 . . ?
C60A C61A H61D 104.5 . . ?
C60A C61A C62A 131.0(15) . . ?
H61C C61A H61D 105.7 . . ?
C62A C61A H61C 104.5 . . ?
C62A C61A H61D 104.5 . . ?
C61A C62A H62C 105.3 . . ?
C61A C62A H62D 105.3 . . ?
H62C C62A H62D 106.0 . . ?
C63A C62A C61A 127.9(16) . . ?
C63A C62A H62C 105.3 . . ?
C63A C62A H62D 105.3 . . ?
C62A C63A H63D 109.5 . . ?
C62A C63A H63E 109.5 . . ?
C62A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 46.7(3) . . . . ?
Zn1 N1 C8 C7 32.7(3) . . . . ?
Zn1 N1 C1A C2A -36.3(7) . . . . ?
Zn1 N1 C8A C7A -53.2(6) . . . . ?
Zn1 N2 C2 C1 35.0(3) . . . . ?
Zn1 N2 C3 C4 51.3(3) . . . . ?
Zn1 N2 C2A C1A -46.0(7) . . . . ?
Zn1 N2 C3A C4A -34.9(6) . . . . ?
Zn1 N3 C4 C3 32.4(3) . . . . ?
Zn1 N3 C5 C6 47.0(3) . . . . ?
Zn1 N3 C4A C3A -48.8(6) . . . . ?
Zn1 N3 C5A C6A -38.4(6) . . . . ?
Zn1 N4 C6 C5 36.3(3) . . . . ?
Zn1 N4 C7 C8 48.1(3) . . . . ?
Zn1 N4 C6A C5A -49.9(6) . . . . ?
Zn1 N4 C7A C8A -31.3(7) . . . . ?
Zn2 C13 C14 C15 62.44(12) . . . . ?
Zn2 C13 C14 C19 -118.86(18) . . . . ?
Zn2 C13 C17 C16 -62.32(12) . . . . ?
Zn2 C13 C17 C22 119.7(2) . . . . ?
Zn2 C14 C15 C16 64.50(12) . . . . ?
Zn2 C14 C15 C20 -117.04(18) . . . . ?
Zn2 C15 C16 C17 65.01(12) . . . . ?
Zn2 C15 C16 C21 -117.84(19) . . . . ?
Zn2 C16 C17 C13 64.08(13) . . . . ?
Zn2 C16 C17 C22 -117.89(19) . . . . ?
N1 C1 C2 N2 -56.6(4) . . . . ?
N1 C1A C2A N2 57.3(8) . . . . ?
N2 C3 C4 N3 -57.4(3) . . . . ?
N2 C3A C4A N3 58.0(8) . . . . ?
N3 C5 C6 N4 -57.4(4) . . . . ?
N3 C5A C6A N4 59.5(7) . . . . ?
N4 C7 C8 N1 -56.0(4) . . . . ?
N4 C7A C8A N1 58.1(8) . . . . ?
C1 N1 C8 C7 -83.8(3) . . . . ?
C2 N2 C3 C4 166.4(3) . . . . ?
C3 N2 C2 C1 -80.5(3) . . . . ?
C4 N3 C5 C6 162.5(3) . . . . ?
C5 N3 C4 C3 -83.6(3) . . . . ?
C6 N4 C7 C8 166.7(3) . . . . ?
C7 N4 C6 C5 -81.9(3) . . . . ?
C8 N1 C1 C2 162.9(3) . . . . ?
C1A N1 C8A C7A -163.1(5) . . . . ?
C2A N2 C3A C4A 85.3(7) . . . . ?
C3A N2 C2A C1A -162.5(6) . . . . ?
C4A N3 C5A C6A 79.6(7) . . . . ?
C5A N3 C4A C3A -164.5(5) . . . . ?
C6A N4 C7A C8A 85.5(7) . . . . ?
C7A N4 C6A C5A -163.3(6) . . . . ?
C8A N1 C1A C2A 77.0(7) . . . . ?
C9 N1 C1 C2 -81.7(3) . . . . ?
C9 N1 C8 C7 151.8(3) . . . . ?
C9 N1 C1A C2A -151.2(6) . . . . ?
C9 N1 C8A C7A 86.8(6) . . . . ?
C10 N2 C2 C1 153.9(3) . . . . ?
C10 N2 C3 C4 -76.8(3) . . . . ?
C10 N2 C2A C1A 90.7(6) . . . . ?
C10 N2 C3A C4A -148.7(6) . . . . ?
C11 N3 C4 C3 150.3(3) . . . . ?
C11 N3 C5 C6 -79.3(3) . . . . ?
C11 N3 C4A C3A 84.7(6) . . . . ?
C11 N3 C5A C6A -151.8(5) . . . . ?
C12 N4 C6 C5 152.5(3) . . . . ?
C12 N4 C7 C8 -75.8(3) . . . . ?
C12 N4 C6A C5A 85.8(5) . . . . ?
C12 N4 C7A C8A -144.3(6) . . . . ?
C13 C14 C15 Zn2 -64.44(12) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C13 C14 C15 C20 178.53(17) . . . . ?
C14 C13 C17 Zn2 61.94(12) . . . . ?
C14 C13 C17 C16 -0.4(2) . . . . ?
C14 C13 C17 C22 -178.38(18) . . . . ?
C14 C15 C16 Zn2 -65.30(12) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C14 C15 C16 C21 176.86(17) . . . . ?
C15 C16 C17 Zn2 -63.67(12) . . . . ?
C15 C16 C17 C13 0.4(2) . . . . ?
C15 C16 C17 C22 178.44(18) . . . . ?
C17 C13 C14 Zn2 -62.25(13) . . . . ?
C17 C13 C14 C15 0.2(2) . . . . ?
C17 C13 C14 C19 178.89(17) . . . . ?
C18 C13 C14 Zn2 118.03(18) . . . . ?
C18 C13 C14 C15 -179.53(17) . . . . ?
C18 C13 C14 C19 -0.8(3) . . . . ?
C18 C13 C17 Zn2 -118.34(18) . . . . ?
C18 C13 C17 C16 179.34(17) . . . . ?
C18 C13 C17 C22 1.3(3) . . . . ?
C19 C14 C15 Zn2 116.86(18) . . . . ?
C19 C14 C15 C16 -178.64(17) . . . . ?
C19 C14 C15 C20 -0.2(3) . . . . ?
C20 C15 C16 Zn2 116.27(18) . . . . ?
C20 C15 C16 C17 -178.73(17) . . . . ?
C20 C15 C16 C21 -1.6(3) . . . . ?
C21 C16 C17 Zn2 119.16(19) . . . . ?
C21 C16 C17 C13 -176.76(17) . . . . ?
C21 C16 C17 C22 1.3(3) . . . . ?
C23 C24 C25 C26 -1.6(3) . . . . ?
C23 C24 C25 C29 178.37(16) . . . . ?
C24 C23 C28 C27 0.2(2) . . . . ?
C24 C23 B1 C31 30.5(2) . . . . ?
C24 C23 B1 C39 148.13(15) . . . . ?
C24 C23 B1 C47 -91.21(17) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 1.4(3) . . . . ?
C25 C26 C27 C30 -177.12(16) . . . . ?
C26 C27 C28 C23 -1.6(3) . . . . ?
C28 C23 C24 C25 1.4(2) . . . . ?
C28 C23 B1 C31 -158.59(15) . . . . ?
C28 C23 B1 C39 -40.9(2) . . . . ?
C28 C23 B1 C47 79.74(18) . . . . ?
C29 C25 C26 C27 -179.82(17) . . . . ?
C30 C27 C28 C23 176.90(16) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C31 C32 C33 C37 179.52(17) . . . . ?
C32 C31 C36 C35 -1.3(3) . . . . ?
C32 C31 B1 C23 33.8(2) . . . . ?
C32 C31 B1 C39 -89.64(18) . . . . ?
C32 C31 B1 C47 150.73(16) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C35 C38 179.8(2) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C36 C31 B1 C23 -152.84(16) . . . . ?
C36 C31 B1 C39 83.72(19) . . . . ?
C36 C31 B1 C47 -35.9(2) . . . . ?
C37 C33 C34 C35 179.62(18) . . . . ?
C38 C35 C36 C31 -178.8(2) . . . . ?
C39 C40 C41 C42 -1.2(3) . . . . ?
C39 C40 C41 C45 177.56(16) . . . . ?
C40 C39 C44 C43 -0.3(3) . . . . ?
C40 C39 B1 C23 -33.5(2) . . . . ?
C40 C39 B1 C31 90.04(18) . . . . ?
C40 C39 B1 C47 -149.80(15) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C44 2.0(3) . . . . ?
C41 C42 C43 C46 -176.86(17) . . . . ?
C42 C43 C44 C39 -1.5(3) . . . . ?
C44 C39 C40 C41 1.6(2) . . . . ?
C44 C39 B1 C23 154.71(15) . . . . ?
C44 C39 B1 C31 -81.76(17) . . . . ?
C44 C39 B1 C47 38.4(2) . . . . ?
C45 C41 C42 C43 -179.44(16) . . . . ?
C46 C43 C44 C39 177.32(17) . . . . ?
C47 C48 C49 C50 -0.3(3) . . . . ?
C47 C48 C49 C53 178.4(2) . . . . ?
C48 C47 C52 C51 -1.9(2) . . . . ?
C48 C47 B1 C23 -88.34(18) . . . . ?
C48 C47 B1 C31 148.83(16) . . . . ?
C48 C47 B1 C39 33.9(2) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C49 C50 C51 C54 179.08(18) . . . . ?
C50 C51 C52 C47 0.9(3) . . . . ?
C52 C47 C48 C49 1.6(3) . . . . ?
C52 C47 B1 C23 86.25(18) . . . . ?
C52 C47 B1 C31 -36.6(2) . . . . ?
C52 C47 B1 C39 -151.49(15) . . . . ?
C53 C49 C50 C51 -179.5(2) . . . . ?
C54 C51 C52 C47 -177.64(16) . . . . ?
B1 C23 C24 C25 172.86(15) . . . . ?
B1 C23 C28 C27 -171.37(15) . . . . ?
B1 C31 C32 C33 174.84(16) . . . . ?
B1 C31 C36 C35 -175.12(17) . . . . ?
B1 C39 C40 C41 -170.61(15) . . . . ?
B1 C39 C44 C43 172.14(16) . . . . ?
B1 C47 C48 C49 176.55(17) . . . . ?
B1 C47 C52 C51 -176.78(15) . . . . ?
C59 C60 C61 C62 -175.9(6) . . . . ?
C60 C61 C62 C63 -172.2(7) . . . . ?
C59A C60A C61A C62A 42(3) . . . . ?
C60A C61A C62A C63A 155.2(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2378379'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H36 B), 2(C20 H33 N4 Zn), C4 H8 O'
_chemical_formula_sum            'C108 H146 B2 N8 O Zn2'
_chemical_formula_weight         1724.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.617(2)
_cell_length_b                   23.399(3)
_cell_length_c                   18.517(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.899(14)
_cell_angle_gamma                90
_cell_volume                     4840.9(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      3.98
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.8066
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58053
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.874
_diffrn_reflns_theta_min         3.956
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
 3330 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7236
_reflns_number_total             9198
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0893
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
 C55(0.5) H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C53(H53A,H53B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C22(H22), C24(H24), C26(H26),
 C30(H30), C32(H32), C34(H34), C38(H38), C40(H40), C42(H42), C46(H46), C48(H48),
  C50(H50)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_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 0.02439(2) 0.86151(2) 0.50681(2) 0.02335(7) Uani 1 1 d . . . . .
N1 N -0.10644(12) 0.86501(6) 0.39408(8) 0.0294(3) Uani 1 1 d . . . . .
N2 N -0.06941(12) 0.78018(6) 0.50879(7) 0.0253(3) Uani 1 1 d . . . . .
N3 N 0.18111(12) 0.80702(6) 0.55530(7) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.14255(12) 0.89223(6) 0.44151(8) 0.0283(3) Uani 1 1 d . . . . .
C1 C -0.00703(15) 0.91157(7) 0.58368(10) 0.0309(3) Uani 1 1 d . . . . .
C2 C -0.02279(16) 0.93194(7) 0.64012(10) 0.0319(4) Uani 1 1 d . . . . .
C3 C -0.04162(17) 0.95515(7) 0.70812(10) 0.0319(4) Uani 1 1 d . . . . .
C4 C 0.05545(18) 0.97569(8) 0.76499(10) 0.0370(4) Uani 1 1 d . . . . .
H4 H 0.133955 0.973923 0.758904 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0376(2) 0.99853(9) 0.82994(11) 0.0443(5) Uani 1 1 d . . . . .
H5 H 0.103828 1.012989 0.867833 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0760(2) 1.00048(9) 0.84016(12) 0.0474(5) Uani 1 1 d . . . . .
H6 H -0.087914 1.016182 0.884877 0.057 Uiso 1 1 calc R U . . .
C7 C -0.1717(2) 0.97947(9) 0.78493(14) 0.0510(5) Uani 1 1 d . . . . .
H7 H -0.249549 0.979889 0.792259 0.061 Uiso 1 1 calc R U . . .
C8 C -0.15533(19) 0.95771(8) 0.71869(12) 0.0423(4) Uani 1 1 d . . . . .
H8 H -0.222312 0.944484 0.680361 0.051 Uiso 1 1 calc R U . . .
C9 C -0.18626(15) 0.81431(8) 0.38495(9) 0.0324(4) Uani 1 1 d . . . . .
H9A H -0.214098 0.803845 0.331157 0.039 Uiso 1 1 calc R U . . .
H9B H -0.257379 0.823834 0.402260 0.039 Uiso 1 1 calc R U . . .
C10 C -0.12144(15) 0.76411(7) 0.42949(9) 0.0303(3) Uani 1 1 d . . . . .
H10A H -0.178100 0.732023 0.426471 0.036 Uiso 1 1 calc R U . . .
H10B H -0.057005 0.751184 0.407700 0.036 Uiso 1 1 calc R U . . .
C11 C 0.01948(15) 0.73677(7) 0.54780(9) 0.0292(3) Uani 1 1 d . . . . .
H11A H -0.008741 0.698191 0.529079 0.035 Uiso 1 1 calc R U . . .
H11B H 0.027104 0.737895 0.602353 0.035 Uiso 1 1 calc R U . . .
C12 C 0.14108(15) 0.74799(7) 0.53445(9) 0.0285(3) Uani 1 1 d . . . . .
H12A H 0.200488 0.720833 0.564548 0.034 Uiso 1 1 calc R U . . .
H12B H 0.135876 0.741598 0.480795 0.034 Uiso 1 1 calc R U . . .
C13 C 0.27877(14) 0.82255(8) 0.52096(10) 0.0314(4) Uani 1 1 d . . . . .
H13A H 0.329031 0.788570 0.519853 0.038 Uiso 1 1 calc R U . . .
H13B H 0.330143 0.852322 0.551747 0.038 Uiso 1 1 calc R U . . .
C14 C 0.22669(15) 0.84459(7) 0.44190(10) 0.0306(3) Uani 1 1 d . . . . .
H14A H 0.292121 0.858004 0.421319 0.037 Uiso 1 1 calc R U . . .
H14B H 0.184080 0.813249 0.409498 0.037 Uiso 1 1 calc R U . . .
C15 C 0.07057(16) 0.90395(8) 0.36321(10) 0.0337(4) Uani 1 1 d . . . . .
H15A H 0.121783 0.899797 0.328701 0.040 Uiso 1 1 calc R U . . .
H15B H 0.040526 0.943740 0.359510 0.040 Uiso 1 1 calc R U . . .
C16 C -0.03384(16) 0.86315(8) 0.34023(9) 0.0330(4) Uani 1 1 d . . . . .
H16A H -0.084305 0.873518 0.289607 0.040 Uiso 1 1 calc R U . . .
H16B H -0.003681 0.823826 0.337810 0.040 Uiso 1 1 calc R U . . .
C17 C -0.17890(17) 0.91797(8) 0.38382(11) 0.0400(4) Uani 1 1 d . . . . .
H17A H -0.223522 0.919554 0.421670 0.060 Uiso 1 1 calc R U . . .
H17B H -0.235164 0.918158 0.333548 0.060 Uiso 1 1 calc R U . . .
H17C H -0.125962 0.951253 0.389450 0.060 Uiso 1 1 calc R U . . .
C18 C -0.16449(14) 0.78610(7) 0.54754(9) 0.0293(3) Uani 1 1 d . . . . .
H18A H -0.128561 0.796955 0.600008 0.044 Uiso 1 1 calc R U . . .
H18B H -0.206579 0.749599 0.545704 0.044 Uiso 1 1 calc R U . . .
H18C H -0.221307 0.815651 0.522590 0.044 Uiso 1 1 calc R U . . .
C19 C 0.22277(16) 0.81356(8) 0.63772(9) 0.0353(4) Uani 1 1 d . . . . .
H19A H 0.241390 0.853808 0.650285 0.053 Uiso 1 1 calc R U . . .
H19B H 0.294758 0.790358 0.657507 0.053 Uiso 1 1 calc R U . . .
H19C H 0.159798 0.800842 0.660055 0.053 Uiso 1 1 calc R U . . .
C20 C 0.20828(17) 0.94427(8) 0.47429(11) 0.0383(4) Uani 1 1 d . . . . .
H20A H 0.151627 0.975823 0.471087 0.057 Uiso 1 1 calc R U . . .
H20B H 0.266104 0.954298 0.446506 0.057 Uiso 1 1 calc R U . . .
H20C H 0.250727 0.937222 0.527035 0.057 Uiso 1 1 calc R U . . .
O1 O 0.3634(4) 0.4987(2) 0.4947(3) 0.0979(18) Uani 0.5 1 d . . P A -1
C53 C 0.4713(8) 0.5169(3) 0.5528(6) 0.084(3) Uani 0.5 1 d . . P A -1
H53A H 0.470403 0.558849 0.559121 0.100 Uiso 0.5 1 calc R U P A -1
H53B H 0.472376 0.498891 0.601421 0.100 Uiso 0.5 1 calc R U P A -1
C54 C 0.5705(9) 0.5012(5) 0.5326(5) 0.091(4) Uani 0.5 1 d . . P A -1
H54A H 0.591048 0.460790 0.545677 0.109 Uiso 0.5 1 calc R U P A -1
H54B H 0.639573 0.525555 0.557683 0.109 Uiso 0.5 1 calc R U P A -1
C55 C 0.5355(7) 0.5101(3) 0.4451(5) 0.071(2) Uani 0.5 1 d . . P A -1
H55A H 0.557353 0.548577 0.430937 0.086 Uiso 0.5 1 calc R U P A -1
H55B H 0.570453 0.480467 0.419302 0.086 Uiso 0.5 1 calc R U P A -1
C56 C 0.4019(10) 0.5031(4) 0.4312(6) 0.086(4) Uani 0.5 1 d . . P A -1
H56A H 0.361556 0.536206 0.401548 0.103 Uiso 0.5 1 calc R U P A -1
H56B H 0.376468 0.468394 0.400330 0.103 Uiso 0.5 1 calc R U P A -1
C21 C 0.31621(14) 0.68969(6) 0.39221(8) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.21381(14) 0.70952(7) 0.33768(8) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.223832 0.738183 0.303573 0.029 Uiso 1 1 calc R U . . .
C23 C 0.09893(14) 0.68919(7) 0.33137(9) 0.0255(3) Uani 1 1 d . . . . .
C24 C 0.08178(15) 0.64906(7) 0.38323(9) 0.0277(3) Uani 1 1 d . . . . .
H24 H 0.003813 0.634832 0.379618 0.033 Uiso 1 1 calc R U . . .
C25 C 0.17893(15) 0.62990(7) 0.44020(9) 0.0265(3) Uani 1 1 d . . . . .
C26 C 0.29356(14) 0.64969(6) 0.44291(9) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.359441 0.635279 0.481068 0.030 Uiso 1 1 calc R U . . .
C27 C -0.00591(15) 0.70701(8) 0.26682(9) 0.0313(3) Uani 1 1 d . . . . .
H27A H 0.012381 0.743427 0.246265 0.047 Uiso 1 1 calc R U . . .
H27B H -0.077251 0.711466 0.284836 0.047 Uiso 1 1 calc R U . . .
H27C H -0.020782 0.677694 0.227555 0.047 Uiso 1 1 calc R U . . .
C28 C 0.16109(16) 0.58854(8) 0.49897(10) 0.0329(4) Uani 1 1 d . . . . .
H28A H 0.154838 0.609850 0.543300 0.049 Uiso 1 1 calc R U . . .
H28B H 0.229401 0.562342 0.513204 0.049 Uiso 1 1 calc R U . . .
H28C H 0.087474 0.566629 0.478483 0.049 Uiso 1 1 calc R U . . .
C29 C 0.46232(13) 0.77559(6) 0.37395(9) 0.0226(3) Uani 1 1 d . . . . .
C30 C 0.51521(13) 0.81366(7) 0.43167(9) 0.0234(3) Uani 1 1 d . . . . .
H30 H 0.552726 0.798561 0.480027 0.028 Uiso 1 1 calc R U . . .
C31 C 0.51558(14) 0.87290(7) 0.42169(9) 0.0265(3) Uani 1 1 d . . . . .
C32 C 0.46122(15) 0.89540(7) 0.35103(10) 0.0289(3) Uani 1 1 d . . . . .
H32 H 0.460085 0.935599 0.343665 0.035 Uiso 1 1 calc R U . . .
C33 C 0.40836(15) 0.85958(7) 0.29089(9) 0.0297(3) Uani 1 1 d . . . . .
C34 C 0.41132(14) 0.80094(7) 0.30358(9) 0.0262(3) Uani 1 1 d . . . . .
H34 H 0.376851 0.776575 0.262274 0.031 Uiso 1 1 calc R U . . .
C35 C 0.56930(16) 0.91250(8) 0.48649(10) 0.0346(4) Uani 1 1 d . . . . .
H35A H 0.572617 0.951390 0.467518 0.052 Uiso 1 1 calc R U . . .
H35B H 0.650400 0.899651 0.512384 0.052 Uiso 1 1 calc R U . . .
H35C H 0.519768 0.912175 0.521655 0.052 Uiso 1 1 calc R U . . .
C36 C 0.34706(19) 0.88370(8) 0.21416(11) 0.0412(4) Uani 1 1 d . . . . .
H36A H 0.265859 0.895927 0.212910 0.062 Uiso 1 1 calc R U . . .
H36B H 0.343051 0.854249 0.175915 0.062 Uiso 1 1 calc R U . . .
H36C H 0.392588 0.916534 0.203958 0.062 Uiso 1 1 calc R U . . .
C37 C 0.55679(14) 0.68252(6) 0.45899(8) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.65539(14) 0.65105(7) 0.45148(9) 0.0260(3) Uani 1 1 d . . . . .
H38 H 0.663021 0.644610 0.402351 0.031 Uiso 1 1 calc R U . . .
C39 C 0.74336(15) 0.62855(7) 0.51233(10) 0.0289(3) Uani 1 1 d . . . . .
C40 C 0.73203(15) 0.63718(7) 0.58413(9) 0.0300(3) Uani 1 1 d . . . . .
H40 H 0.790905 0.622210 0.626061 0.036 Uiso 1 1 calc R U . . .
C41 C 0.63548(15) 0.66750(7) 0.59552(9) 0.0282(3) Uani 1 1 d . . . . .
C42 C 0.55131(14) 0.69052(6) 0.53343(9) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.487472 0.712560 0.541761 0.029 Uiso 1 1 calc R U . . .
C43 C 0.84357(17) 0.59282(8) 0.49883(10) 0.0374(4) Uani 1 1 d . . . . .
H43A H 0.914209 0.596030 0.542082 0.056 Uiso 1 1 calc R U . . .
H43B H 0.863355 0.606443 0.453626 0.056 Uiso 1 1 calc R U . . .
H43C H 0.818248 0.552767 0.492003 0.056 Uiso 1 1 calc R U . . .
C44 C 0.61988(18) 0.67292(9) 0.67352(10) 0.0399(4) Uani 1 1 d . . . . .
H44A H 0.603907 0.635152 0.691523 0.060 Uiso 1 1 calc R U . . .
H44B H 0.552502 0.698455 0.672275 0.060 Uiso 1 1 calc R U . . .
H44C H 0.693098 0.688667 0.707388 0.060 Uiso 1 1 calc R U . . .
C45 C 0.46903(13) 0.67084(6) 0.31168(8) 0.0227(3) Uani 1 1 d . . . . .
C46 C 0.54844(14) 0.68858(7) 0.27102(8) 0.0259(3) Uani 1 1 d . . . . .
H46 H 0.587625 0.724347 0.283263 0.031 Uiso 1 1 calc R U . . .
C47 C 0.57269(15) 0.65637(8) 0.21358(9) 0.0289(3) Uani 1 1 d . . . . .
C48 C 0.51591(15) 0.60367(8) 0.19588(9) 0.0316(4) Uani 1 1 d . . . . .
H48 H 0.532410 0.580821 0.157488 0.038 Uiso 1 1 calc R U . . .
C49 C 0.43575(15) 0.58425(7) 0.23360(10) 0.0322(4) Uani 1 1 d . . . . .
C50 C 0.41302(14) 0.61808(7) 0.29041(9) 0.0272(3) Uani 1 1 d . . . . .
H50 H 0.357230 0.604711 0.315661 0.033 Uiso 1 1 calc R U . . .
C51 C 0.65749(17) 0.67795(9) 0.17070(10) 0.0373(4) Uani 1 1 d . . . . .
H51A H 0.697464 0.645449 0.154491 0.056 Uiso 1 1 calc R U . . .
H51B H 0.717555 0.702915 0.203211 0.056 Uiso 1 1 calc R U . . .
H51C H 0.612438 0.699476 0.126599 0.056 Uiso 1 1 calc R U . . .
C52 C 0.36996(19) 0.52821(9) 0.21247(13) 0.0480(5) Uani 1 1 d . . . . .
H52A H 0.379740 0.504710 0.257552 0.072 Uiso 1 1 calc R U . . .
H52B H 0.402847 0.507878 0.176324 0.072 Uiso 1 1 calc R U . . .
H52C H 0.284706 0.535787 0.189846 0.072 Uiso 1 1 calc R U . . .
B1 B 0.45232(15) 0.70592(7) 0.38540(9) 0.0218(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.2217(14) . ?
Zn1 N2 2.1983(14) . ?
Zn1 N3 2.2026(14) . ?
Zn1 N4 2.1846(14) . ?
Zn1 C1 1.9534(17) . ?
N1 C9 1.487(2) . ?
N1 C16 1.472(2) . ?
N1 C17 1.481(2) . ?
N2 C10 1.475(2) . ?
N2 C11 1.487(2) . ?
N2 C18 1.479(2) . ?
N3 C12 1.475(2) . ?
N3 C13 1.490(2) . ?
N3 C19 1.477(2) . ?
N4 C14 1.481(2) . ?
N4 C15 1.487(2) . ?
N4 C20 1.477(2) . ?
C1 C2 1.207(3) . ?
C2 C3 1.442(2) . ?
C3 C4 1.400(3) . ?
C3 C8 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.510(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O1 C53 1.473(10) . ?
O1 C56 1.373(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.356(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.572(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.511(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C21 C22 1.411(2) . ?
C21 C26 1.401(2) . ?
C21 B1 1.664(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(2) . ?
C23 C24 1.396(2) . ?
C23 C27 1.513(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 C26 1.398(2) . ?
C25 C28 1.512(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.398(2) . ?
C29 C34 1.406(2) . ?
C29 B1 1.652(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(2) . ?
C31 C32 1.391(2) . ?
C31 C35 1.509(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 C34 1.391(2) . ?
C33 C36 1.513(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.400(2) . ?
C37 C42 1.410(2) . ?
C37 B1 1.650(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(2) . ?
C39 C40 1.386(2) . ?
C39 C43 1.509(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(2) . ?
C41 C42 1.397(2) . ?
C41 C44 1.509(2) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.404(2) . ?
C45 C50 1.401(2) . ?
C45 B1 1.649(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(2) . ?
C47 C48 1.394(3) . ?
C47 C51 1.511(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C49 C50 1.398(2) . ?
C49 C52 1.514(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 80.38(5) . . ?
N2 Zn1 N3 81.38(5) . . ?
N3 Zn1 N1 132.90(5) . . ?
N4 Zn1 N1 80.77(6) . . ?
N4 Zn1 N2 133.13(5) . . ?
N4 Zn1 N3 80.89(5) . . ?
C1 Zn1 N1 116.51(6) . . ?
C1 Zn1 N2 108.33(6) . . ?
C1 Zn1 N3 110.41(6) . . ?
C1 Zn1 N4 118.50(6) . . ?
C9 N1 Zn1 108.80(10) . . ?
C16 N1 Zn1 105.30(10) . . ?
C16 N1 C9 110.77(14) . . ?
C16 N1 C17 110.41(14) . . ?
C17 N1 Zn1 111.70(11) . . ?
C17 N1 C9 109.78(14) . . ?
C10 N2 Zn1 105.89(10) . . ?
C10 N2 C11 110.49(13) . . ?
C10 N2 C18 110.48(13) . . ?
C11 N2 Zn1 108.55(10) . . ?
C18 N2 Zn1 111.50(10) . . ?
C18 N2 C11 109.86(13) . . ?
C12 N3 Zn1 105.62(9) . . ?
C12 N3 C13 109.82(13) . . ?
C12 N3 C19 110.99(13) . . ?
C13 N3 Zn1 109.02(10) . . ?
C19 N3 Zn1 111.19(11) . . ?
C19 N3 C13 110.09(13) . . ?
C14 N4 Zn1 105.28(10) . . ?
C14 N4 C15 109.73(13) . . ?
C15 N4 Zn1 109.24(10) . . ?
C20 N4 Zn1 112.11(11) . . ?
C20 N4 C14 110.63(14) . . ?
C20 N4 C15 109.75(14) . . ?
C2 C1 Zn1 166.01(16) . . ?
C1 C2 C3 178.87(18) . . ?
C4 C3 C2 120.16(17) . . ?
C8 C3 C2 121.13(17) . . ?
C8 C3 C4 118.71(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.35(19) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.50(19) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.4(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.85(13) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N2 C10 C9 110.61(14) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 C12 110.80(13) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N3 C12 C11 111.05(13) . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
N3 C13 C14 110.29(13) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 C13 110.46(14) . . ?
N4 C14 H14A 109.6 . . ?
N4 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.59(14) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C16 C15 110.82(14) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C56 O1 C53 101.1(7) . . ?
O1 C53 H53A 109.7 . . ?
O1 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 O1 109.7(8) . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C53 C54 C55 104.5(9) . . ?
H54A C54 H54B 108.9 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C54 C55 H55A 112.3 . . ?
C54 C55 H55B 112.3 . . ?
H55A C55 H55B 109.9 . . ?
C56 C55 C54 97.2(8) . . ?
C56 C55 H55A 112.3 . . ?
C56 C55 H55B 112.3 . . ?
O1 C56 C55 115.0(8) . . ?
O1 C56 H56A 108.5 . . ?
O1 C56 H56B 108.5 . . ?
C55 C56 H56A 108.5 . . ?
C55 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C22 C21 B1 120.19(13) . . ?
C26 C21 C22 115.02(14) . . ?
C26 C21 B1 124.07(14) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 C21 123.28(15) . . ?
C23 C22 H22 118.4 . . ?
C22 C23 C24 119.12(15) . . ?
C22 C23 C27 121.22(15) . . ?
C24 C23 C27 119.56(15) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.96(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.18(15) . . ?
C24 C25 C28 120.61(15) . . ?
C26 C25 C28 120.21(15) . . ?
C21 C26 H26 118.3 . . ?
C25 C26 C21 123.33(15) . . ?
C25 C26 H26 118.3 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 115.16(14) . . ?
C30 C29 B1 124.22(13) . . ?
C34 C29 B1 120.57(13) . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.17(14) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 C35 121.26(15) . . ?
C32 C31 C30 118.84(15) . . ?
C32 C31 C35 119.85(15) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.71(15) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C36 121.11(16) . . ?
C34 C33 C32 118.22(15) . . ?
C34 C33 C36 120.66(16) . . ?
C29 C34 H34 118.1 . . ?
C33 C34 C29 123.86(15) . . ?
C33 C34 H34 118.1 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.10(14) . . ?
C38 C37 B1 121.94(14) . . ?
C42 C37 B1 122.91(14) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.67(15) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C43 120.08(16) . . ?
C40 C39 C38 118.48(15) . . ?
C40 C39 C43 121.33(15) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.80(15) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 118.91(15) . . ?
C40 C41 C44 120.07(15) . . ?
C42 C41 C44 120.97(16) . . ?
C37 C42 H42 118.5 . . ?
C41 C42 C37 122.99(15) . . ?
C41 C42 H42 118.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 B1 122.71(14) . . ?
C50 C45 C46 115.64(14) . . ?
C50 C45 B1 121.36(14) . . ?
C45 C46 H46 118.3 . . ?
C47 C46 C45 123.31(15) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 C48 118.43(16) . . ?
C46 C47 C51 121.15(16) . . ?
C48 C47 C51 120.42(16) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.78(15) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 C50 119.04(16) . . ?
C48 C49 C52 121.02(16) . . ?
C50 C49 C52 119.91(17) . . ?
C45 C50 H50 118.6 . . ?
C49 C50 C45 122.79(16) . . ?
C49 C50 H50 118.6 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 B1 C21 109.67(12) . . ?
C37 B1 C21 111.15(12) . . ?
C37 B1 C29 111.82(12) . . ?
C45 B1 C21 106.19(12) . . ?
C45 B1 C29 110.88(12) . . ?
C45 B1 C37 106.95(12) . . ?

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 N1 C9 C10 -30.01(16) . . . . ?
Zn1 N1 C16 C15 -46.10(15) . . . . ?
Zn1 N2 C10 C9 -47.96(15) . . . . ?
Zn1 N2 C11 C12 -32.03(15) . . . . ?
Zn1 N3 C12 C11 -45.42(14) . . . . ?
Zn1 N3 C13 C14 -29.54(16) . . . . ?
Zn1 N4 C14 C13 -48.87(15) . . . . ?
Zn1 N4 C15 C16 -32.45(17) . . . . ?
N1 C9 C10 N2 53.97(18) . . . . ?
N2 C11 C12 N3 53.99(18) . . . . ?
N3 C13 C14 N4 54.18(18) . . . . ?
N4 C15 C16 N1 54.65(19) . . . . ?
C2 C3 C4 C5 179.31(17) . . . . ?
C2 C3 C8 C7 179.13(18) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C7 C8 C3 2.0(3) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C9 N1 C16 C15 -163.57(13) . . . . ?
C10 N2 C11 C12 83.67(16) . . . . ?
C11 N2 C10 C9 -165.31(13) . . . . ?
C12 N3 C13 C14 85.74(16) . . . . ?
C13 N3 C12 C11 -162.84(13) . . . . ?
C14 N4 C15 C16 82.49(17) . . . . ?
C15 N4 C14 C13 -166.31(13) . . . . ?
C16 N1 C9 C10 85.29(16) . . . . ?
C17 N1 C9 C10 -152.52(15) . . . . ?
C17 N1 C16 C15 74.62(18) . . . . ?
C18 N2 C10 C9 72.90(17) . . . . ?
C18 N2 C11 C12 -154.18(13) . . . . ?
C19 N3 C12 C11 75.20(17) . . . . ?
C19 N3 C13 C14 -151.77(14) . . . . ?
C20 N4 C14 C13 72.45(18) . . . . ?
C20 N4 C15 C16 -155.74(15) . . . . ?
O1 C53 C54 C55 37.1(9) . . . . ?
C53 O1 C56 C55 13.1(9) . . . . ?
C53 C54 C55 C56 -25.7(9) . . . . ?
C54 C55 C56 O1 6.7(10) . . . . ?
C56 O1 C53 C54 -32.0(9) . . . . ?
C21 C22 C23 C24 3.0(2) . . . . ?
C21 C22 C23 C27 -173.21(14) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C22 C21 B1 C29 51.17(18) . . . . ?
C22 C21 B1 C37 175.33(13) . . . . ?
C22 C21 B1 C45 -68.70(17) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 C26 -2.4(2) . . . . ?
C23 C24 C25 C28 177.12(15) . . . . ?
C24 C25 C26 C21 2.1(2) . . . . ?
C26 C21 C22 C23 -3.2(2) . . . . ?
C26 C21 B1 C29 -139.10(14) . . . . ?
C26 C21 B1 C37 -14.9(2) . . . . ?
C26 C21 B1 C45 101.03(16) . . . . ?
C27 C23 C24 C25 176.23(15) . . . . ?
C28 C25 C26 C21 -177.40(15) . . . . ?
C29 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C31 C35 177.40(15) . . . . ?
C30 C29 C34 C33 -2.2(2) . . . . ?
C30 C29 B1 C21 99.31(16) . . . . ?
C30 C29 B1 C37 -24.5(2) . . . . ?
C30 C29 B1 C45 -143.73(14) . . . . ?
C30 C31 C32 C33 -0.7(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C31 C32 C33 C36 178.90(16) . . . . ?
C32 C33 C34 C29 1.4(3) . . . . ?
C34 C29 C30 C31 1.6(2) . . . . ?
C34 C29 B1 C21 -77.71(17) . . . . ?
C34 C29 B1 C37 158.52(14) . . . . ?
C34 C29 B1 C45 39.25(19) . . . . ?
C35 C31 C32 C33 -178.34(15) . . . . ?
C36 C33 C34 C29 -177.37(16) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C37 C38 C39 C43 177.16(16) . . . . ?
C38 C37 C42 C41 -1.9(2) . . . . ?
C38 C37 B1 C21 130.75(15) . . . . ?
C38 C37 B1 C29 -106.31(16) . . . . ?
C38 C37 B1 C45 15.26(19) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 -1.6(3) . . . . ?
C39 C40 C41 C44 175.67(17) . . . . ?
C40 C41 C42 C37 2.7(2) . . . . ?
C42 C37 C38 C39 0.1(2) . . . . ?
C42 C37 B1 C21 -46.58(19) . . . . ?
C42 C37 B1 C29 76.36(18) . . . . ?
C42 C37 B1 C45 -162.07(14) . . . . ?
C43 C39 C40 C41 -176.33(17) . . . . ?
C44 C41 C42 C37 -174.63(16) . . . . ?
C45 C46 C47 C48 -0.4(2) . . . . ?
C45 C46 C47 C51 178.98(15) . . . . ?
C46 C45 C50 C49 1.3(2) . . . . ?
C46 C45 B1 C21 155.45(14) . . . . ?
C46 C45 B1 C29 36.38(19) . . . . ?
C46 C45 B1 C37 -85.78(17) . . . . ?
C46 C47 C48 C49 1.1(2) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C47 C48 C49 C52 177.45(17) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
C50 C45 C46 C47 -0.7(2) . . . . ?
C50 C45 B1 C21 -31.02(18) . . . . ?
C50 C45 B1 C29 -150.10(14) . . . . ?
C50 C45 B1 C37 87.75(16) . . . . ?
C51 C47 C48 C49 -178.33(16) . . . . ?
C52 C49 C50 C45 -178.74(17) . . . . ?
B1 C21 C22 C23 167.40(14) . . . . ?
B1 C21 C26 C25 -169.60(14) . . . . ?
B1 C29 C30 C31 -175.59(14) . . . . ?
B1 C29 C34 C33 175.09(15) . . . . ?
B1 C37 C38 C39 -177.41(15) . . . . ?
B1 C37 C42 C41 175.63(14) . . . . ?
B1 C45 C46 C47 173.14(14) . . . . ?
B1 C45 C50 C49 -172.64(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2378378'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 B, C14 H30 N5 Zn, 2(C2 H3 N)'
_chemical_formula_sum            'C50 H72 B N7 Zn'
_chemical_formula_weight         847.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   9.11732(17)
_cell_length_b                   21.9011(4)
_cell_length_c                   23.9707(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.7183(15)
_cell_angle_gamma                90
_cell_volume                     4731.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33469
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.83
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.6473
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.983
_diffrn_reflns_theta_max         64.983
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 4660 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6061
_reflns_number_total             8046
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C20(H20), C24(H24), C26(H26), C28(H28), C32(H32),
 C34(H34), C36(H36), C40(H40), C42(H42), C44(H44)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.21271(4) 0.54503(2) 0.21618(2) 0.04277(14) Uani 1 1 d . . . . .
N1 N 0.5945(3) 0.50088(14) 0.17721(12) 0.0624(7) Uani 1 1 d . . . . .
N2 N 0.1206(3) 0.61010(11) 0.27036(10) 0.0457(5) Uani 1 1 d . . . . .
N3 N 0.2088(2) 0.62693(11) 0.16346(9) 0.0453(5) Uani 1 1 d . . . . .
N4 N 0.1238(3) 0.50466(11) 0.13425(10) 0.0478(6) Uani 1 1 d . . . . .
N5 N 0.0333(3) 0.48735(11) 0.24275(10) 0.0478(6) Uani 1 1 d . . . . .
C1 C 0.4146(3) 0.51275(16) 0.25029(12) 0.0508(7) Uani 1 1 d . . . . .
H1A H 0.458567 0.540886 0.280604 0.061 Uiso 1 1 calc R U . . .
H1B H 0.401525 0.472579 0.267833 0.061 Uiso 1 1 calc R U . . .
C2 C 0.5167(3) 0.50591(14) 0.21052(13) 0.0501(7) Uani 1 1 d . . . . .
C3 C 0.0511(3) 0.65872(14) 0.23245(12) 0.0506(7) Uani 1 1 d . . . . .
H3A H 0.024181 0.693503 0.255266 0.061 Uiso 1 1 calc R U . . .
H3B H -0.041008 0.642945 0.209855 0.061 Uiso 1 1 calc R U . . .
C4 C 0.1555(3) 0.68029(14) 0.19352(12) 0.0506(7) Uani 1 1 d . . . . .
H4A H 0.103772 0.709488 0.165724 0.061 Uiso 1 1 calc R U . . .
H4B H 0.241149 0.701537 0.215566 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1042(3) 0.61499(14) 0.11086(12) 0.0501(7) Uani 1 1 d . . . . .
H5A H 0.120492 0.645245 0.081730 0.060 Uiso 1 1 calc R U . . .
H5B H 0.000889 0.619363 0.118337 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1274(3) 0.55105(14) 0.08946(12) 0.0511(7) Uani 1 1 d . . . . .
H6A H 0.048885 0.541804 0.057315 0.061 Uiso 1 1 calc R U . . .
H6B H 0.224338 0.549063 0.075687 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0318(3) 0.48818(15) 0.13956(12) 0.0507(7) Uani 1 1 d . . . . .
H7A H -0.075073 0.463641 0.106432 0.061 Uiso 1 1 calc R U . . .
H7B H -0.091551 0.525869 0.140063 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0385(3) 0.45219(14) 0.19278(13) 0.0526(7) Uani 1 1 d . . . . .
H8A H -0.143283 0.443764 0.196494 0.063 Uiso 1 1 calc R U . . .
H8B H 0.012970 0.412630 0.190820 0.063 Uiso 1 1 calc R U . . .
C9 C -0.0734(3) 0.53089(14) 0.26175(13) 0.0525(7) Uani 1 1 d . . . . .
H9A H -0.142286 0.508627 0.282711 0.063 Uiso 1 1 calc R U . . .
H9B H -0.132685 0.550492 0.228522 0.063 Uiso 1 1 calc R U . . .
C10 C 0.0083(3) 0.57927(15) 0.29937(13) 0.0542(7) Uani 1 1 d . . . . .
H10A H -0.063425 0.609804 0.309402 0.065 Uiso 1 1 calc R U . . .
H10B H 0.057930 0.560195 0.334691 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2389(3) 0.63625(15) 0.31357(12) 0.0518(7) Uani 1 1 d . . . . .
H11A H 0.283096 0.603646 0.338660 0.078 Uiso 1 1 calc R U . . .
H11B H 0.195578 0.667184 0.335725 0.078 Uiso 1 1 calc R U . . .
H11C H 0.315667 0.655082 0.294727 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3603(3) 0.63905(15) 0.15073(12) 0.0521(7) Uani 1 1 d . . . . .
H12A H 0.429129 0.643354 0.186103 0.078 Uiso 1 1 calc R U . . .
H12B H 0.359847 0.676818 0.128780 0.078 Uiso 1 1 calc R U . . .
H12C H 0.392039 0.604983 0.128885 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2057(4) 0.44961(15) 0.12106(14) 0.0563(8) Uani 1 1 d . . . . .
H13A H 0.306874 0.460998 0.116172 0.084 Uiso 1 1 calc R U . . .
H13B H 0.155075 0.431060 0.086161 0.084 Uiso 1 1 calc R U . . .
H13C H 0.209324 0.420240 0.152086 0.084 Uiso 1 1 calc R U . . .
C14 C 0.0911(4) 0.44556(15) 0.28918(14) 0.0575(8) Uani 1 1 d . . . . .
H14A H 0.163422 0.417677 0.276538 0.086 Uiso 1 1 calc R U . . .
H14B H 0.008973 0.421946 0.300349 0.086 Uiso 1 1 calc R U . . .
H14C H 0.139244 0.469304 0.321507 0.086 Uiso 1 1 calc R U . . .
N6 N 0.4473(4) 0.37001(15) 0.34357(13) 0.0775(9) Uani 1 1 d . . . . .
C47 C 0.5607(4) 0.38826(17) 0.36362(14) 0.0622(8) Uani 1 1 d . . . . .
C48 C 0.7044(4) 0.41169(17) 0.38997(16) 0.0703(9) Uani 1 1 d . . . . .
H48A H 0.714880 0.454253 0.378596 0.105 Uiso 1 1 calc R U . . .
H48B H 0.783715 0.387088 0.377910 0.105 Uiso 1 1 calc R U . . .
H48C H 0.711094 0.409471 0.431113 0.105 Uiso 1 1 calc R U . . .
N7 N 0.6428(4) 0.6316(2) 0.3150(2) 0.1151(16) Uani 1 1 d . . . . .
C49 C 0.7074(4) 0.66413(19) 0.34666(16) 0.0689(10) Uani 1 1 d . . . . .
C50 C 0.7898(3) 0.70628(16) 0.38557(13) 0.0563(8) Uani 1 1 d . . . . .
H50A H 0.756254 0.703030 0.422403 0.084 Uiso 1 1 calc R U . . .
H50B H 0.773532 0.748004 0.371183 0.084 Uiso 1 1 calc R U . . .
H50C H 0.895797 0.696490 0.389593 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5432(3) 0.75975(13) 0.48781(11) 0.0438(6) Uani 1 1 d . . . . .
C16 C 0.6165(3) 0.81082(14) 0.47002(11) 0.0458(6) Uani 1 1 d . . . . .
H16 H 0.559897 0.839696 0.446227 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7676(3) 0.82151(14) 0.48531(11) 0.0472(6) Uani 1 1 d . . . . .
C18 C 0.8507(3) 0.78006(14) 0.52122(12) 0.0492(7) Uani 1 1 d . . . . .
H18 H 0.954643 0.785852 0.531083 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7830(3) 0.73041(14) 0.54270(11) 0.0480(7) Uani 1 1 d . . . . .
C20 C 0.6313(3) 0.72108(14) 0.52574(11) 0.0464(6) Uani 1 1 d . . . . .
H20 H 0.585683 0.686964 0.540561 0.056 Uiso 1 1 calc R U . . .
C21 C 0.8390(3) 0.87750(15) 0.46380(13) 0.0540(7) Uani 1 1 d . . . . .
H21A H 0.828726 0.912170 0.488763 0.081 Uiso 1 1 calc R U . . .
H21B H 0.790010 0.887084 0.425539 0.081 Uiso 1 1 calc R U . . .
H21C H 0.944494 0.869475 0.463170 0.081 Uiso 1 1 calc R U . . .
C22 C 0.8717(3) 0.68760(16) 0.58449(13) 0.0575(8) Uani 1 1 d . . . . .
H22A H 0.975437 0.687283 0.578169 0.086 Uiso 1 1 calc R U . . .
H22B H 0.830660 0.646280 0.579366 0.086 Uiso 1 1 calc R U . . .
H22C H 0.866546 0.701524 0.622999 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2916(3) 0.78866(13) 0.51766(11) 0.0432(6) Uani 1 1 d . . . . .
C24 C 0.2831(3) 0.76393(13) 0.57074(11) 0.0434(6) Uani 1 1 d . . . . .
H24 H 0.309381 0.722276 0.577246 0.052 Uiso 1 1 calc R U . . .
C25 C 0.2380(3) 0.79727(14) 0.61472(11) 0.0441(6) Uani 1 1 d . . . . .
C26 C 0.2016(3) 0.85883(14) 0.60562(12) 0.0465(6) Uani 1 1 d . . . . .
H26 H 0.172204 0.882406 0.635297 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2081(3) 0.88582(14) 0.55381(12) 0.0456(6) Uani 1 1 d . . . . .
C28 C 0.2529(3) 0.85013(13) 0.51107(11) 0.0438(6) Uani 1 1 d . . . . .
H28 H 0.257195 0.868778 0.475575 0.053 Uiso 1 1 calc R U . . .
C29 C 0.2269(3) 0.76680(15) 0.67055(12) 0.0527(7) Uani 1 1 d . . . . .
H29A H 0.216437 0.798041 0.698950 0.079 Uiso 1 1 calc R U . . .
H29B H 0.316932 0.742854 0.682669 0.079 Uiso 1 1 calc R U . . .
H29C H 0.140297 0.739772 0.666215 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1679(3) 0.95217(14) 0.54258(13) 0.0527(7) Uani 1 1 d . . . . .
H30A H 0.252333 0.973686 0.530807 0.079 Uiso 1 1 calc R U . . .
H30B H 0.143060 0.970937 0.577072 0.079 Uiso 1 1 calc R U . . .
H30C H 0.082203 0.954879 0.512585 0.079 Uiso 1 1 calc R U . . .
C31 C 0.3130(3) 0.67780(13) 0.46698(11) 0.0443(6) Uani 1 1 d . . . . .
C32 C 0.1660(3) 0.66017(14) 0.47177(11) 0.0471(6) Uani 1 1 d . . . . .
H32 H 0.098970 0.690410 0.481030 0.057 Uiso 1 1 calc R U . . .
C33 C 0.1158(3) 0.60057(14) 0.46351(12) 0.0501(7) Uani 1 1 d . . . . .
C34 C 0.2144(4) 0.55595(14) 0.45057(12) 0.0529(7) Uani 1 1 d . . . . .
H34 H 0.181441 0.514912 0.445291 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3594(3) 0.57041(15) 0.44527(12) 0.0505(7) Uani 1 1 d . . . . .
C36 C 0.4055(3) 0.63085(14) 0.45354(11) 0.0466(6) Uani 1 1 d . . . . .
H36 H 0.505113 0.640653 0.449850 0.056 Uiso 1 1 calc R U . . .
C37 C -0.0436(4) 0.58357(16) 0.46862(16) 0.0647(9) Uani 1 1 d . . . . .
H37A H -0.094086 0.568819 0.432096 0.097 Uiso 1 1 calc R U . . .
H37B H -0.095580 0.619576 0.480033 0.097 Uiso 1 1 calc R U . . .
H37C H -0.043756 0.551384 0.497008 0.097 Uiso 1 1 calc R U . . .
C38 C 0.4637(4) 0.52252(16) 0.42874(13) 0.0599(8) Uani 1 1 d . . . . .
H38A H 0.426785 0.481852 0.436517 0.090 Uiso 1 1 calc R U . . .
H38B H 0.562594 0.528435 0.450573 0.090 Uiso 1 1 calc R U . . .
H38C H 0.469541 0.526157 0.388384 0.090 Uiso 1 1 calc R U . . .
C39 C 0.3068(3) 0.77476(13) 0.40444(11) 0.0418(6) Uani 1 1 d . . . . .
C40 C 0.4002(3) 0.77255(13) 0.36343(11) 0.0440(6) Uani 1 1 d . . . . .
H40 H 0.499435 0.759158 0.374461 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3557(3) 0.78897(13) 0.30690(11) 0.0453(6) Uani 1 1 d . . . . .
C42 C 0.2099(3) 0.80786(13) 0.29053(11) 0.0459(6) Uani 1 1 d . . . . .
H42 H 0.177302 0.819159 0.252402 0.055 Uiso 1 1 calc R U . . .
C43 C 0.1114(3) 0.81035(13) 0.32935(12) 0.0454(6) Uani 1 1 d . . . . .
C44 C 0.1603(3) 0.79384(13) 0.38545(11) 0.0443(6) Uani 1 1 d . . . . .
H44 H 0.092130 0.795559 0.411705 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4638(3) 0.78380(15) 0.26502(11) 0.0503(7) Uani 1 1 d . . . . .
H45A H 0.489205 0.740782 0.260502 0.075 Uiso 1 1 calc R U . . .
H45B H 0.554083 0.806876 0.278924 0.075 Uiso 1 1 calc R U . . .
H45C H 0.418211 0.800395 0.228514 0.075 Uiso 1 1 calc R U . . .
C46 C -0.0469(3) 0.83213(15) 0.31033(12) 0.0536(7) Uani 1 1 d . . . . .
H46A H -0.046384 0.865790 0.283420 0.080 Uiso 1 1 calc R U . . .
H46B H -0.089749 0.846256 0.343152 0.080 Uiso 1 1 calc R U . . .
H46C H -0.106551 0.798353 0.292166 0.080 Uiso 1 1 calc R U . . .
B1 B 0.3628(3) 0.74980(16) 0.46950(13) 0.0436(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 3.862(3) . ?
Zn1 N2 2.180(2) . ?
Zn1 N3 2.191(2) . ?
Zn1 N4 2.194(2) . ?
Zn1 N5 2.234(2) . ?
Zn1 C1 2.025(3) . ?
N1 C2 1.151(4) . ?
N2 C3 1.479(4) . ?
N2 C10 1.484(4) . ?
N2 C11 1.492(3) . ?
N3 C4 1.492(4) . ?
N3 C5 1.484(3) . ?
N3 C12 1.483(3) . ?
N4 C6 1.482(4) . ?
N4 C7 1.488(4) . ?
N4 C13 1.477(4) . ?
N5 C8 1.489(4) . ?
N5 C9 1.483(4) . ?
N5 C14 1.475(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.437(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.509(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N6 C47 1.144(5) . ?
C47 C48 1.458(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N7 C49 1.138(5) . ?
C49 C50 1.440(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C15 C16 1.402(4) . ?
C15 C20 1.403(4) . ?
C15 B1 1.651(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 C18 1.393(4) . ?
C17 C21 1.515(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C19 C20 1.396(4) . ?
C19 C22 1.514(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(4) . ?
C23 C28 1.395(4) . ?
C23 B1 1.645(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 C26 1.398(4) . ?
C25 C29 1.512(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 C28 1.398(4) . ?
C27 C30 1.513(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.416(4) . ?
C31 C36 1.398(4) . ?
C31 B1 1.639(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(4) . ?
C33 C34 1.394(4) . ?
C33 C37 1.523(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 C36 1.394(4) . ?
C35 C38 1.509(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.395(4) . ?
C39 C44 1.407(4) . ?
C39 B1 1.658(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(4) . ?
C41 C42 1.391(4) . ?
C41 C45 1.514(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(4) . ?
C43 C44 1.399(4) . ?
C43 C46 1.523(4) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 138.65(8) . . ?
N2 Zn1 N3 80.47(9) . . ?
N2 Zn1 N4 132.30(9) . . ?
N2 Zn1 N5 80.50(9) . . ?
N3 Zn1 N1 90.11(8) . . ?
N3 Zn1 N4 80.91(9) . . ?
N3 Zn1 N5 132.73(9) . . ?
N4 Zn1 N1 84.66(8) . . ?
N4 Zn1 N5 80.80(9) . . ?
N5 Zn1 N1 130.77(8) . . ?
C1 Zn1 N1 38.06(9) . . ?
C1 Zn1 N2 113.36(11) . . ?
C1 Zn1 N3 116.93(11) . . ?
C1 Zn1 N4 114.25(11) . . ?
C1 Zn1 N5 110.33(11) . . ?
C2 N1 Zn1 30.11(18) . . ?
C3 N2 Zn1 105.82(16) . . ?
C3 N2 C10 110.7(2) . . ?
C3 N2 C11 110.3(2) . . ?
C10 N2 Zn1 109.70(18) . . ?
C10 N2 C11 109.1(2) . . ?
C11 N2 Zn1 111.17(17) . . ?
C4 N3 Zn1 109.92(17) . . ?
C5 N3 Zn1 107.33(17) . . ?
C5 N3 C4 109.5(2) . . ?
C12 N3 Zn1 109.33(17) . . ?
C12 N3 C4 109.9(2) . . ?
C12 N3 C5 110.8(2) . . ?
C6 N4 Zn1 109.05(18) . . ?
C6 N4 C7 110.8(2) . . ?
C7 N4 Zn1 104.42(16) . . ?
C13 N4 Zn1 112.98(18) . . ?
C13 N4 C6 109.7(2) . . ?
C13 N4 C7 109.9(2) . . ?
C8 N5 Zn1 108.34(17) . . ?
C9 N5 Zn1 105.47(18) . . ?
C9 N5 C8 110.5(2) . . ?
C14 N5 Zn1 111.88(18) . . ?
C14 N5 C8 110.4(2) . . ?
C14 N5 C9 110.1(2) . . ?
Zn1 C1 H1A 108.7 . . ?
Zn1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 Zn1 114.1(2) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C2 C1 177.7(3) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.8(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N3 C4 C3 109.6(2) . . ?
N3 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
N3 C5 C6 110.2(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N4 C6 C5 111.6(2) . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
N4 C7 C8 111.1(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N5 C8 C7 109.9(2) . . ?
N5 C8 H8A 109.7 . . ?
N5 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N5 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
N5 C9 C10 110.3(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N2 C10 C9 110.6(2) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C47 C48 179.1(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 C50 178.5(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C16 C15 C20 115.2(3) . . ?
C16 C15 B1 121.7(2) . . ?
C20 C15 B1 122.8(3) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.6(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C21 120.4(3) . . ?
C18 C17 C21 121.1(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 C22 120.5(3) . . ?
C20 C19 C22 120.6(3) . . ?
C15 C20 H20 118.5 . . ?
C19 C20 C15 123.0(3) . . ?
C19 C20 H20 118.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 B1 121.4(3) . . ?
C28 C23 C24 115.5(3) . . ?
C28 C23 B1 122.7(2) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 C23 123.3(3) . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 C29 120.3(3) . . ?
C26 C25 C29 121.2(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 C30 121.8(3) . . ?
C28 C27 C30 119.8(3) . . ?
C23 C28 C27 123.6(3) . . ?
C23 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 B1 121.3(3) . . ?
C36 C31 C32 115.4(3) . . ?
C36 C31 B1 122.9(3) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.8(3) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 118.7(3) . . ?
C32 C33 C37 121.1(3) . . ?
C34 C33 C37 120.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C38 120.9(3) . . ?
C36 C35 C38 120.6(3) . . ?
C31 C36 H36 118.3 . . ?
C35 C36 C31 123.5(3) . . ?
C35 C36 H36 118.3 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 115.7(2) . . ?
C40 C39 B1 121.1(2) . . ?
C44 C39 B1 122.9(2) . . ?
C39 C40 H40 118.2 . . ?
C39 C40 C41 123.7(3) . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C45 120.0(3) . . ?
C42 C41 C40 118.2(3) . . ?
C42 C41 C45 121.7(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 C46 119.4(3) . . ?
C44 C43 C46 121.2(3) . . ?
C39 C44 H44 118.8 . . ?
C43 C44 C39 122.4(3) . . ?
C43 C44 H44 118.8 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 B1 C39 111.0(2) . . ?
C23 B1 C15 103.2(2) . . ?
C23 B1 C39 113.1(2) . . ?
C31 B1 C15 113.3(2) . . ?
C31 B1 C23 112.8(2) . . ?
C31 B1 C39 103.8(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 N2 C3 C4 -48.4(3) . . . . ?
Zn1 N2 C10 C9 -33.8(3) . . . . ?
Zn1 N3 C4 C3 -29.4(3) . . . . ?
Zn1 N3 C5 C6 -43.1(3) . . . . ?
Zn1 N4 C6 C5 -32.3(3) . . . . ?
Zn1 N4 C7 C8 -50.1(3) . . . . ?
Zn1 N5 C8 C7 -30.5(3) . . . . ?
Zn1 N5 C9 C10 -45.4(3) . . . . ?
N2 C3 C4 N3 53.3(3) . . . . ?
N3 C5 C6 N4 51.8(3) . . . . ?
N4 C7 C8 N5 56.2(3) . . . . ?
N5 C9 C10 N2 54.9(3) . . . . ?
C3 N2 C10 C9 82.6(3) . . . . ?
C4 N3 C5 C6 -162.4(2) . . . . ?
C5 N3 C4 C3 88.3(3) . . . . ?
C6 N4 C7 C8 -167.4(2) . . . . ?
C7 N4 C6 C5 82.1(3) . . . . ?
C8 N5 C9 C10 -162.3(2) . . . . ?
C9 N5 C8 C7 84.6(3) . . . . ?
C10 N2 C3 C4 -167.2(2) . . . . ?
C11 N2 C3 C4 72.0(3) . . . . ?
C11 N2 C10 C9 -155.8(2) . . . . ?
C12 N3 C4 C3 -149.7(2) . . . . ?
C12 N3 C5 C6 76.2(3) . . . . ?
C13 N4 C6 C5 -156.5(2) . . . . ?
C13 N4 C7 C8 71.3(3) . . . . ?
C14 N5 C8 C7 -153.4(2) . . . . ?
C14 N5 C9 C10 75.4(3) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C15 C16 C17 C21 179.3(3) . . . . ?
C16 C15 C20 C19 -3.2(4) . . . . ?
C16 C15 B1 C23 -85.7(3) . . . . ?
C16 C15 B1 C31 152.0(2) . . . . ?
C16 C15 B1 C39 35.7(4) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C17 C18 C19 C20 2.9(4) . . . . ?
C17 C18 C19 C22 -176.2(3) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 4.0(4) . . . . ?
C20 C15 B1 C23 88.7(3) . . . . ?
C20 C15 B1 C31 -33.5(4) . . . . ?
C20 C15 B1 C39 -149.9(3) . . . . ?
C21 C17 C18 C19 177.1(3) . . . . ?
C22 C19 C20 C15 179.0(3) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C23 C24 C25 C29 178.1(3) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
C24 C23 B1 C15 -81.7(3) . . . . ?
C24 C23 B1 C31 40.9(3) . . . . ?
C24 C23 B1 C39 158.3(2) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C25 C26 C27 C30 179.4(3) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
C28 C23 B1 C15 90.3(3) . . . . ?
C28 C23 B1 C31 -147.1(2) . . . . ?
C28 C23 B1 C39 -29.7(4) . . . . ?
C29 C25 C26 C27 -178.1(3) . . . . ?
C30 C27 C28 C23 -179.9(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C31 C32 C33 C37 -179.5(3) . . . . ?
C32 C31 C36 C35 -0.1(4) . . . . ?
C32 C31 B1 C15 157.6(2) . . . . ?
C32 C31 B1 C23 40.9(3) . . . . ?
C32 C31 B1 C39 -81.8(3) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C33 C34 C35 C38 -177.3(3) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
C36 C31 B1 C15 -30.0(4) . . . . ?
C36 C31 B1 C23 -146.8(2) . . . . ?
C36 C31 B1 C39 90.5(3) . . . . ?
C37 C33 C34 C35 179.5(3) . . . . ?
C38 C35 C36 C31 177.7(3) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C39 C40 C41 C45 -178.7(3) . . . . ?
C40 C39 C44 C43 -0.8(4) . . . . ?
C40 C39 B1 C15 31.2(4) . . . . ?
C40 C39 B1 C23 146.6(3) . . . . ?
C40 C39 B1 C31 -90.8(3) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C41 C42 C43 C46 179.1(3) . . . . ?
C42 C43 C44 C39 0.2(4) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C39 B1 C15 -155.0(3) . . . . ?
C44 C39 B1 C23 -39.6(4) . . . . ?
C44 C39 B1 C31 83.0(3) . . . . ?
C45 C41 C42 C43 177.9(3) . . . . ?
C46 C43 C44 C39 -178.7(3) . . . . ?
B1 C15 C16 C17 178.8(2) . . . . ?
B1 C15 C20 C19 -177.9(3) . . . . ?
B1 C23 C24 C25 173.2(2) . . . . ?
B1 C23 C28 C27 -172.5(2) . . . . ?
B1 C31 C32 C33 172.5(3) . . . . ?
B1 C31 C36 C35 -172.8(3) . . . . ?
B1 C39 C40 C41 175.4(3) . . . . ?
B1 C39 C44 C43 -175.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2378380'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Spaniol'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C32 H36 B), 2(C24 H56 N8 Zn2), 5(C4 H10 O), 11(C2 H3 N)'
_chemical_formula_sum            'C218 H339 B4 N27 O5 Zn4'
_chemical_formula_weight         3722.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.2793(3)
_cell_length_b                   19.2350(5)
_cell_length_c                   47.6175(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22238.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    177759
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.24
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.7905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            270691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.859
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15720
_reflns_number_total             21322
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         21322
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      7.652
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1506P)²+30.9336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C107-C108 = C108-O3 = O3-C109 = C109-C110
 1.48 with sigma of 0.02
 C107-O3 = C108-C109 = O3-C110
 2.2 with sigma of 0.02
 C111-C112 = C112-O2 = O2-C105 = C105-C106
 1.48 with sigma of 0.02
 C111-O2 = C112-C105 = O2-C106
 2.2 with sigma of 0.02
 C113-C114 = C114-O4 = O4-C115 = C115-C116
 1.48 with sigma of 0.02
 C113-O4 = C114-C115 = O4-C116
 2.2 with sigma of 0.02
 C95-C96 = C104-C103
 1.5 with sigma of 0.02
 N12-C95 = N14-C104
 1.15 with sigma of 0.02
 H52-H96C
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
O2 \\sim C111 \\sim C112 \\sim C105 \\sim C106: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
O3 \\sim C107 \\sim C108 \\sim C109 \\sim C110: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
N14 \\sim C104 \\sim C103: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Fixed Sof: O2(0.5) C111(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C112(0.5)
 H11G(0.5) H11H(0.5) C105(0.5) H10K(0.5) H10L(0.5) C106(0.5) H10M(0.5)
 H10N(0.5) H10O(0.5) O3(0.5) C107(0.5) H10P(0.5) H10Q(0.5) H10R(0.5) C108(0.5)
 H10S(0.5) H10T(0.5) C109(0.5) H10U(0.5) H10V(0.5) C110(0.5) H11I(0.5)
 H11J(0.5) H11K(0.5) N14(0.5) C104(0.5) C103(0.5) H10W(0.5) H10X(0.5) H10Y(0.5)
 O4(0.5) C113(0.5) H11L(0.5) H11M(0.5) H11N(0.5) C114(0.5) H11O(0.5) H11P(0.5)
 C115(0.5) H11Q(0.5) H11R(0.5) C116(0.5) H11S(0.5) H11T(0.5) H11U(0.5)
5.a Riding coordinates:
 C103(H10W,H10X,H10Y)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C100(H10D,H10E), C101(H10F,H10G), C112(H11G,H11H), C105(H10K,H10L), C108(H10S,
 H10T), C109(H10U,H10V), C114(H11O,H11P), C115(H11Q,H11R)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C30(H30), C34(H34), C36(H36), C38(H38), C42(H42),
 C44(H44), C46(H46), C50(H50), C52(H52), C54(H54), C58(H58), C60(H60), C62(H62),
  C66(H66), C68(H68), C70(H70), C74(H74), C76(H76), C78(H78), C82(H82),
 C84(H84), C86(H86)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C102(H10H,H10I,H10J), C111(H11D,H11E,H11F), C106(H10M,H10N,H10O),
 C107(H10P,H10Q,H10R), C110(H11I,H11J,H11K), C113(H11L,H11M,H11N), C116(H11S,
 H11T,H11U)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.51198(2) 0.21384(2) 0.61138(2) 0.03470(15) Uani 1 1 d . . . . .
Zn2 Zn 0.52143(2) 0.10619(2) 0.63987(2) 0.03538(15) Uani 1 1 d . . . . .
N1 N 0.49797(13) 0.32363(16) 0.63317(6) 0.0375(7) Uani 1 1 d . . . . .
N2 N 0.42471(13) 0.24744(17) 0.59577(6) 0.0398(7) Uani 1 1 d . . . . .
N3 N 0.51596(14) 0.20378(17) 0.56139(7) 0.0428(7) Uani 1 1 d . . . . .
N4 N 0.58994(13) 0.27747(16) 0.59933(7) 0.0408(7) Uani 1 1 d . . . . .
N5 N 0.57367(14) 0.11001(16) 0.68459(7) 0.0427(7) Uani 1 1 d . . . . .
N6 N 0.45900(13) 0.08057(16) 0.67443(7) 0.0397(7) Uani 1 1 d . . . . .
N7 N 0.47899(14) -0.00353(17) 0.62430(7) 0.0436(7) Uani 1 1 d . . . . .
N8 N 0.59316(14) 0.03195(17) 0.63267(7) 0.0443(7) Uani 1 1 d . . . . .
C1 C 0.45242(18) 0.3574(2) 0.61865(9) 0.0490(10) Uani 1 1 d . . . . .
H1A H 0.465907 0.377160 0.600719 0.059 Uiso 1 1 calc R U . . .
H1B H 0.438490 0.396237 0.630309 0.059 Uiso 1 1 calc R U . . .
C2 C 0.40646(18) 0.3082(2) 0.61276(10) 0.0499(10) Uani 1 1 d . . . . .
H2A H 0.390988 0.291396 0.630764 0.060 Uiso 1 1 calc R U . . .
H2B H 0.376887 0.333009 0.602557 0.060 Uiso 1 1 calc R U . . .
C3 C 0.42856(19) 0.2676(3) 0.56612(9) 0.0527(10) Uani 1 1 d . . . . .
H3A H 0.446707 0.313579 0.564655 0.063 Uiso 1 1 calc R U . . .
H3B H 0.391047 0.271853 0.558144 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4605(2) 0.2154(3) 0.54965(9) 0.0541(11) Uani 1 1 d . . . . .
H4A H 0.440160 0.170839 0.549442 0.065 Uiso 1 1 calc R U . . .
H4B H 0.464016 0.231687 0.530005 0.065 Uiso 1 1 calc R U . . .
C5 C 0.55469(19) 0.2577(2) 0.55135(9) 0.0526(10) Uani 1 1 d . . . . .
H5A H 0.535606 0.303191 0.550873 0.063 Uiso 1 1 calc R U . . .
H5B H 0.566389 0.246394 0.531962 0.063 Uiso 1 1 calc R U . . .
C6 C 0.60413(19) 0.2632(2) 0.56960(9) 0.0533(10) Uani 1 1 d . . . . .
H6A H 0.625169 0.219154 0.568548 0.064 Uiso 1 1 calc R U . . .
H6B H 0.628114 0.300899 0.562497 0.064 Uiso 1 1 calc R U . . .
C7 C 0.57792(19) 0.3521(2) 0.60286(10) 0.0505(10) Uani 1 1 d . . . . .
H7A H 0.554478 0.368216 0.587139 0.061 Uiso 1 1 calc R U . . .
H7B H 0.612796 0.378775 0.602279 0.061 Uiso 1 1 calc R U . . .
C8 C 0.54930(19) 0.3659(2) 0.62997(9) 0.0490(10) Uani 1 1 d . . . . .
H8A H 0.539790 0.415830 0.631088 0.059 Uiso 1 1 calc R U . . .
H8B H 0.574638 0.355130 0.645669 0.059 Uiso 1 1 calc R U . . .
C9 C 0.48618(18) 0.3184(2) 0.66325(8) 0.0451(9) Uani 1 1 d . . . . .
H9A H 0.451871 0.292432 0.666029 0.068 Uiso 1 1 calc R U . . .
H9B H 0.482311 0.365106 0.671205 0.068 Uiso 1 1 calc R U . . .
H9C H 0.516477 0.294047 0.672658 0.068 Uiso 1 1 calc R U . . .
C10 C 0.38373(18) 0.1922(2) 0.59963(9) 0.0507(10) Uani 1 1 d . . . . .
H10A H 0.393690 0.152016 0.588033 0.076 Uiso 1 1 calc R U . . .
H10B H 0.347356 0.209318 0.593997 0.076 Uiso 1 1 calc R U . . .
H10C H 0.382780 0.178333 0.619426 0.076 Uiso 1 1 calc R U . . .
C11 C 0.5350(2) 0.1352(2) 0.55230(10) 0.0574(11) Uani 1 1 d . . . . .
H11A H 0.573790 0.129353 0.557424 0.086 Uiso 1 1 calc R U . . .
H11B H 0.530980 0.131190 0.531881 0.086 Uiso 1 1 calc R U . . .
H11C H 0.512898 0.099138 0.561493 0.086 Uiso 1 1 calc R U . . .
C12 C 0.63754(18) 0.2591(3) 0.61684(10) 0.0558(11) Uani 1 1 d . . . . .
H12A H 0.630473 0.273122 0.636298 0.084 Uiso 1 1 calc R U . . .
H12B H 0.670347 0.283237 0.609851 0.084 Uiso 1 1 calc R U . . .
H12C H 0.643559 0.208788 0.616059 0.084 Uiso 1 1 calc R U . . .
C13 C 0.53470(19) 0.1008(2) 0.70796(9) 0.0506(10) Uani 1 1 d . . . . .
H13A H 0.520300 0.146718 0.713799 0.061 Uiso 1 1 calc R U . . .
H13B H 0.554195 0.080071 0.724195 0.061 Uiso 1 1 calc R U . . .
C14 C 0.48746(18) 0.0546(2) 0.69969(8) 0.0477(9) Uani 1 1 d . . . . .
H14A H 0.501443 0.007106 0.696034 0.057 Uiso 1 1 calc R U . . .
H14B H 0.460897 0.051888 0.715425 0.057 Uiso 1 1 calc R U . . .
C15 C 0.41928(17) 0.0277(2) 0.66398(9) 0.0471(9) Uani 1 1 d . . . . .
H15A H 0.392763 0.050266 0.651071 0.056 Uiso 1 1 calc R U . . .
H15B H 0.398310 0.008503 0.680028 0.056 Uiso 1 1 calc R U . . .
C16 C 0.44818(17) -0.0307(2) 0.64880(9) 0.0456(9) Uani 1 1 d . . . . .
H16A H 0.473948 -0.054196 0.661804 0.055 Uiso 1 1 calc R U . . .
H16B H 0.420715 -0.065248 0.642401 0.055 Uiso 1 1 calc R U . . .
C17 C 0.52383(19) -0.0521(2) 0.61679(9) 0.0509(10) Uani 1 1 d . . . . .
H17A H 0.533647 -0.045630 0.596777 0.061 Uiso 1 1 calc R U . . .
H17B H 0.510809 -0.100504 0.619229 0.061 Uiso 1 1 calc R U . . .
C18 C 0.57409(19) -0.0407(2) 0.63464(10) 0.0507(10) Uani 1 1 d . . . . .
H18A H 0.565342 -0.051794 0.654443 0.061 Uiso 1 1 calc R U . . .
H18B H 0.603860 -0.072250 0.628400 0.061 Uiso 1 1 calc R U . . .
C19 C 0.63635(17) 0.0453(2) 0.65414(10) 0.0506(10) Uani 1 1 d . . . . .
H19A H 0.656246 0.088595 0.649257 0.061 Uiso 1 1 calc R U . . .
H19B H 0.663261 0.006667 0.653919 0.061 Uiso 1 1 calc R U . . .
C20 C 0.61262(18) 0.0523(2) 0.68334(10) 0.0515(10) Uani 1 1 d . . . . .
H20A H 0.593667 0.008590 0.688583 0.062 Uiso 1 1 calc R U . . .
H20B H 0.642779 0.060267 0.696954 0.062 Uiso 1 1 calc R U . . .
C21 C 0.60383(19) 0.1752(2) 0.68841(10) 0.0526(10) Uani 1 1 d . . . . .
H21A H 0.629389 0.181799 0.672706 0.079 Uiso 1 1 calc R U . . .
H21B H 0.624573 0.173370 0.706050 0.079 Uiso 1 1 calc R U . . .
H21C H 0.577741 0.214024 0.689032 0.079 Uiso 1 1 calc R U . . .
C22 C 0.42788(18) 0.1446(2) 0.68112(9) 0.0468(9) Uani 1 1 d . . . . .
H22A H 0.453205 0.179980 0.688372 0.070 Uiso 1 1 calc R U . . .
H22B H 0.399870 0.134231 0.695331 0.070 Uiso 1 1 calc R U . . .
H22C H 0.409948 0.162025 0.664074 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4418(2) 0.0053(2) 0.60040(9) 0.0545(11) Uani 1 1 d . . . . .
H23A H 0.410198 0.033702 0.606087 0.082 Uiso 1 1 calc R U . . .
H23B H 0.428906 -0.040296 0.594045 0.082 Uiso 1 1 calc R U . . .
H23C H 0.461448 0.028549 0.585055 0.082 Uiso 1 1 calc R U . . .
C24 C 0.61774(18) 0.0442(2) 0.60494(9) 0.0519(10) Uani 1 1 d . . . . .
H24A H 0.590334 0.034809 0.590316 0.078 Uiso 1 1 calc R U . . .
H24B H 0.649456 0.013367 0.602388 0.078 Uiso 1 1 calc R U . . .
H24C H 0.629826 0.092733 0.603604 0.078 Uiso 1 1 calc R U . . .
C25 C 0.23909(15) 0.51097(18) 0.26779(7) 0.0340(7) Uani 1 1 d . . . . .
C26 C 0.25598(15) 0.52761(18) 0.29498(7) 0.0353(7) Uani 1 1 d . . . . .
H26 H 0.288746 0.506868 0.301959 0.042 Uiso 1 1 calc R U . . .
C27 C 0.22707(16) 0.57339(18) 0.31252(8) 0.0375(8) Uani 1 1 d . . . . .
C28 C 0.17854(16) 0.60319(18) 0.30256(8) 0.0374(8) Uani 1 1 d . . . . .
H28 H 0.158056 0.633567 0.314322 0.045 Uiso 1 1 calc R U . . .
C29 C 0.15975(15) 0.58889(18) 0.27549(8) 0.0368(8) Uani 1 1 d . . . . .
C30 C 0.19041(15) 0.54337(18) 0.25864(7) 0.0346(7) Uani 1 1 d . . . . .
H30 H 0.177679 0.533979 0.240165 0.042 Uiso 1 1 calc R U . . .
C31 C 0.24833(18) 0.5895(2) 0.34176(8) 0.0443(9) Uani 1 1 d . . . . .
H31A H 0.255720 0.545914 0.351745 0.067 Uiso 1 1 calc R U . . .
H31B H 0.220618 0.616329 0.352061 0.067 Uiso 1 1 calc R U . . .
H31C H 0.282402 0.616572 0.340354 0.067 Uiso 1 1 calc R U . . .
C32 C 0.10715(16) 0.6198(2) 0.26493(9) 0.0463(9) Uani 1 1 d . . . . .
H32A H 0.080435 0.622323 0.280327 0.069 Uiso 1 1 calc R U . . .
H32B H 0.092299 0.590645 0.249845 0.069 Uiso 1 1 calc R U . . .
H32C H 0.114245 0.666645 0.257705 0.069 Uiso 1 1 calc R U . . .
C33 C 0.30904(15) 0.40199(18) 0.26503(7) 0.0335(7) Uani 1 1 d . . . . .
C34 C 0.28293(15) 0.36824(18) 0.28771(7) 0.0346(7) Uani 1 1 d . . . . .
H34 H 0.246702 0.382260 0.292690 0.042 Uiso 1 1 calc R U . . .
C35 C 0.30769(16) 0.31549(18) 0.30309(7) 0.0367(8) Uani 1 1 d . . . . .
C36 C 0.36055(16) 0.29379(19) 0.29567(8) 0.0394(8) Uani 1 1 d . . . . .
H36 H 0.377915 0.257758 0.306058 0.047 Uiso 1 1 calc R U . . .
C37 C 0.38814(15) 0.32442(19) 0.27320(8) 0.0371(8) Uani 1 1 d . . . . .
C38 C 0.36174(15) 0.37779(18) 0.25829(7) 0.0353(7) Uani 1 1 d . . . . .
H38 H 0.380526 0.398447 0.242908 0.042 Uiso 1 1 calc R U . . .
C39 C 0.27790(18) 0.2831(2) 0.32771(8) 0.0467(9) Uani 1 1 d . . . . .
H39A H 0.281119 0.232375 0.326679 0.070 Uiso 1 1 calc R U . . .
H39B H 0.238923 0.296281 0.327120 0.070 Uiso 1 1 calc R U . . .
H39C H 0.294328 0.299641 0.345275 0.070 Uiso 1 1 calc R U . . .
C40 C 0.44545(16) 0.3015(2) 0.26488(10) 0.0485(10) Uani 1 1 d . . . . .
H40A H 0.470206 0.341730 0.264933 0.073 Uiso 1 1 calc R U . . .
H40B H 0.444432 0.281140 0.246019 0.073 Uiso 1 1 calc R U . . .
H40C H 0.458841 0.266749 0.278295 0.073 Uiso 1 1 calc R U . . .
C41 C 0.31770(15) 0.51859(18) 0.23159(7) 0.0356(7) Uani 1 1 d . . . . .
C42 C 0.30024(16) 0.55530(19) 0.20781(8) 0.0388(8) Uani 1 1 d . . . . .
H42 H 0.265360 0.544185 0.199970 0.047 Uiso 1 1 calc R U . . .
C43 C 0.33144(18) 0.60734(19) 0.19505(8) 0.0421(9) Uani 1 1 d . . . . .
C44 C 0.38212(17) 0.6245(2) 0.20650(8) 0.0438(9) Uani 1 1 d . . . . .
H44 H 0.403993 0.659535 0.197950 0.053 Uiso 1 1 calc R U . . .
C45 C 0.40107(16) 0.5910(2) 0.23027(9) 0.0434(9) Uani 1 1 d . . . . .
C46 C 0.36858(15) 0.53854(19) 0.24244(8) 0.0378(8) Uani 1 1 d . . . . .
H46 H 0.381889 0.515716 0.258784 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3108(2) 0.6434(2) 0.16896(9) 0.0550(11) Uani 1 1 d . . . . .
H47A H 0.287471 0.682823 0.174325 0.082 Uiso 1 1 calc R U . . .
H47B H 0.289327 0.610631 0.157645 0.082 Uiso 1 1 calc R U . . .
H47C H 0.342219 0.660272 0.157976 0.082 Uiso 1 1 calc R U . . .
C48 C 0.45576(17) 0.6111(2) 0.24346(11) 0.0556(11) Uani 1 1 d . . . . .
H48A H 0.449169 0.632455 0.261843 0.083 Uiso 1 1 calc R U . . .
H48B H 0.474781 0.644373 0.231252 0.083 Uiso 1 1 calc R U . . .
H48C H 0.478615 0.569516 0.245789 0.083 Uiso 1 1 calc R U . . .
C49 C 0.23986(15) 0.41820(18) 0.22403(7) 0.0340(7) Uani 1 1 d . . . . .
C50 C 0.26004(15) 0.40089(19) 0.19749(7) 0.0371(8) Uani 1 1 d . . . . .
H50 H 0.295431 0.417490 0.192255 0.045 Uiso 1 1 calc R U . . .
C51 C 0.23064(16) 0.3601(2) 0.17810(8) 0.0411(8) Uani 1 1 d . . . . .
C52 C 0.17912(16) 0.3356(2) 0.18581(8) 0.0422(8) Uani 1 1 d . . . . .
H52 H 0.158420 0.308816 0.172798 0.051 Uiso 1 1 calc DR U . . .
C53 C 0.15724(15) 0.34941(19) 0.21203(8) 0.0394(8) Uani 1 1 d . . . . .
C54 C 0.18790(15) 0.39062(18) 0.23078(8) 0.0367(8) Uani 1 1 d . . . . .
H54 H 0.172836 0.400215 0.248778 0.044 Uiso 1 1 calc R U . . .
C55 C 0.2544(2) 0.3442(2) 0.14939(9) 0.0550(11) Uani 1 1 d . . . . .
H55A H 0.294541 0.349336 0.149949 0.083 Uiso 1 1 calc R U . . .
H55B H 0.239000 0.376434 0.135537 0.083 Uiso 1 1 calc R U . . .
H55C H 0.245032 0.296348 0.144109 0.083 Uiso 1 1 calc R U . . .
C56 C 0.10065(17) 0.3223(2) 0.22017(9) 0.0498(10) Uani 1 1 d . . . . .
H56A H 0.104162 0.290528 0.236143 0.075 Uiso 1 1 calc R U . . .
H56B H 0.084377 0.297565 0.204211 0.075 Uiso 1 1 calc R U . . .
H56C H 0.076914 0.361461 0.225397 0.075 Uiso 1 1 calc R U . . .
B1 B 0.27692(17) 0.4621(2) 0.24693(8) 0.0339(8) Uani 1 1 d . . . . .
C57 C 0.79534(15) 0.34090(18) 0.48325(7) 0.0356(7) Uani 1 1 d . . . . .
C58 C 0.77968(16) 0.37496(19) 0.45834(8) 0.0380(8) Uani 1 1 d . . . . .
H58 H 0.746299 0.361329 0.449503 0.046 Uiso 1 1 calc R U . . .
C59 C 0.81052(16) 0.42737(19) 0.44606(7) 0.0379(8) Uani 1 1 d . . . . .
C60 C 0.85919(15) 0.44820(19) 0.45923(8) 0.0380(8) Uani 1 1 d . . . . .
H60 H 0.880690 0.484299 0.451153 0.046 Uiso 1 1 calc R U . . .
C61 C 0.87669(16) 0.41681(19) 0.48406(8) 0.0399(8) Uani 1 1 d . . . . .
C62 C 0.84459(15) 0.36362(19) 0.49537(8) 0.0375(8) Uani 1 1 d . . . . .
H62 H 0.856788 0.341750 0.512140 0.045 Uiso 1 1 calc R U . . .
C63 C 0.79197(18) 0.4605(2) 0.41905(8) 0.0455(9) Uani 1 1 d . . . . .
H63A H 0.796761 0.511040 0.420286 0.068 Uiso 1 1 calc R U . . .
H63B H 0.753031 0.449781 0.415815 0.068 Uiso 1 1 calc R U . . .
H63C H 0.814042 0.442419 0.403449 0.068 Uiso 1 1 calc R U . . .
C64 C 0.92847(17) 0.4401(2) 0.49870(9) 0.0478(9) Uani 1 1 d . . . . .
H64A H 0.948171 0.399456 0.505969 0.072 Uiso 1 1 calc R U . . .
H64B H 0.918868 0.471071 0.514301 0.072 Uiso 1 1 calc R U . . .
H64C H 0.952056 0.465007 0.485367 0.072 Uiso 1 1 calc R U . . .
C65 C 0.72234(16) 0.23365(18) 0.47633(7) 0.0372(8) Uani 1 1 d . . . . .
C66 C 0.74524(16) 0.21549(19) 0.45048(7) 0.0372(8) Uani 1 1 d . . . . .
H66 H 0.780073 0.234267 0.445470 0.045 Uiso 1 1 calc R U . . .
C67 C 0.71869(17) 0.17043(19) 0.43154(8) 0.0401(8) Uani 1 1 d . . . . .
C68 C 0.66791(17) 0.14290(19) 0.43907(8) 0.0409(8) Uani 1 1 d . . . . .
H68 H 0.649130 0.113244 0.426308 0.049 Uiso 1 1 calc R U . . .
C69 C 0.64409(16) 0.15780(19) 0.46479(8) 0.0402(8) Uani 1 1 d . . . . .
C70 C 0.67220(16) 0.20233(18) 0.48308(8) 0.0373(8) Uani 1 1 d . . . . .
H70 H 0.656407 0.211695 0.500937 0.045 Uiso 1 1 calc R U . . .
C71 C 0.74410(19) 0.1546(2) 0.40334(8) 0.0500(10) Uani 1 1 d . . . . .
H71A H 0.716633 0.132321 0.391238 0.075 Uiso 1 1 calc R U . . .
H71B H 0.775542 0.123280 0.405866 0.075 Uiso 1 1 calc R U . . .
H71C H 0.756620 0.197936 0.394597 0.075 Uiso 1 1 calc R U . . .
C72 C 0.58942(18) 0.1262(2) 0.47349(10) 0.0531(10) Uani 1 1 d . . . . .
H72A H 0.572084 0.104119 0.457194 0.080 Uiso 1 1 calc R U . . .
H72B H 0.565212 0.162849 0.480740 0.080 Uiso 1 1 calc R U . . .
H72C H 0.595647 0.091370 0.488156 0.080 Uiso 1 1 calc R U . . .
C73 C 0.70999(16) 0.33776(18) 0.51494(7) 0.0365(8) Uani 1 1 d . . . . .
C74 C 0.72582(16) 0.37182(18) 0.53988(7) 0.0372(8) Uani 1 1 d . . . . .
H74 H 0.760600 0.360903 0.547887 0.045 Uiso 1 1 calc R U . . .
C75 C 0.69289(16) 0.42056(19) 0.55323(8) 0.0386(8) Uani 1 1 d . . . . .
C76 C 0.64184(17) 0.43684(19) 0.54173(8) 0.0417(8) Uani 1 1 d . . . . .
H76 H 0.618906 0.469997 0.550780 0.050 Uiso 1 1 calc R U . . .
C77 C 0.62383(17) 0.40474(19) 0.51687(8) 0.0421(8) Uani 1 1 d . . . . .
C78 C 0.65869(16) 0.35656(19) 0.50404(8) 0.0387(8) Uani 1 1 d . . . . .
H78 H 0.646926 0.335469 0.487025 0.046 Uiso 1 1 calc R U . . .
C79 C 0.71287(19) 0.4556(2) 0.57971(8) 0.0482(10) Uani 1 1 d . . . . .
H79A H 0.727399 0.420464 0.592657 0.072 Uiso 1 1 calc R U . . .
H79B H 0.682163 0.480158 0.588648 0.072 Uiso 1 1 calc R U . . .
H79C H 0.742028 0.488852 0.575030 0.072 Uiso 1 1 calc R U . . .
C80 C 0.56791(19) 0.4206(2) 0.50438(11) 0.0571(11) Uani 1 1 d . . . . .
H80A H 0.572165 0.453175 0.488713 0.086 Uiso 1 1 calc R U . . .
H80B H 0.544246 0.441394 0.518784 0.086 Uiso 1 1 calc R U . . .
H80C H 0.551096 0.377449 0.497568 0.086 Uiso 1 1 calc R U . . .
C81 C 0.78596(15) 0.23285(18) 0.52028(7) 0.0361(8) Uani 1 1 d . . . . .
C82 C 0.76378(16) 0.21172(18) 0.54608(8) 0.0379(8) Uani 1 1 d . . . . .
H82 H 0.729394 0.230455 0.551849 0.045 Uiso 1 1 calc R U . . .
C83 C 0.79044(17) 0.16398(19) 0.56368(8) 0.0407(8) Uani 1 1 d . . . . .
C84 C 0.84046(17) 0.1361(2) 0.55532(8) 0.0436(9) Uani 1 1 d . . . . .
H84 H 0.859150 0.104257 0.567239 0.052 Uiso 1 1 calc R U . . .
C85 C 0.86362(17) 0.1544(2) 0.52945(8) 0.0424(8) Uani 1 1 d . . . . .
C86 C 0.83625(16) 0.20155(19) 0.51256(8) 0.0387(8) Uani 1 1 d . . . . .
H86 H 0.852038 0.213399 0.494943 0.046 Uiso 1 1 calc R U . . .
C87 C 0.7637(2) 0.1438(2) 0.59121(8) 0.0516(10) Uani 1 1 d . . . . .
H87A H 0.732487 0.112813 0.587546 0.077 Uiso 1 1 calc R U . . .
H87B H 0.750673 0.185680 0.600855 0.077 Uiso 1 1 calc R U . . .
H87C H 0.790689 0.119795 0.603067 0.077 Uiso 1 1 calc R U . . .
C88 C 0.9187(2) 0.1246(3) 0.52069(11) 0.0605(12) Uani 1 1 d . . . . .
H88A H 0.928776 0.142719 0.502148 0.091 Uiso 1 1 calc R U . . .
H88B H 0.916223 0.073808 0.519859 0.091 Uiso 1 1 calc R U . . .
H88C H 0.946900 0.138042 0.534405 0.091 Uiso 1 1 calc R U . . .
B2 B 0.75347(18) 0.2856(2) 0.49870(8) 0.0362(9) Uani 1 1 d . . . . .
N9 N 0.5239(2) 0.8265(3) 0.67291(10) 0.0751(13) Uani 1 1 d . . . . .
C89 C 0.5233(2) 0.7743(3) 0.66201(11) 0.0646(13) Uani 1 1 d . . . . .
C90 C 0.5250(3) 0.7073(4) 0.64790(17) 0.100(2) Uani 1 1 d . . . . .
H90A H 0.526100 0.714512 0.627533 0.150 Uiso 1 1 calc R U . . .
H90B H 0.492167 0.680420 0.652841 0.150 Uiso 1 1 calc R U . . .
H90C H 0.558042 0.681922 0.653818 0.150 Uiso 1 1 calc R U . . .
N10 N 0.62641(16) 0.3430(2) 0.69125(8) 0.0566(9) Uani 1 1 d . . . . .
C91 C 0.65691(17) 0.3297(2) 0.70867(9) 0.0441(9) Uani 1 1 d . . . . .
C92 C 0.69591(16) 0.3119(2) 0.73075(8) 0.0425(8) Uani 1 1 d . . . . .
H92A H 0.731861 0.332482 0.726440 0.064 Uiso 1 1 calc R U . . .
H92B H 0.699534 0.261266 0.731939 0.064 Uiso 1 1 calc R U . . .
H92C H 0.682595 0.330070 0.748746 0.064 Uiso 1 1 calc R U . . .
N11 N 0.1581(2) 0.4453(3) 0.45674(9) 0.0844(15) Uani 1 1 d . . . . .
C93 C 0.1933(2) 0.4506(3) 0.47276(10) 0.0584(11) Uani 1 1 d . . . . .
C94 C 0.23656(18) 0.4576(2) 0.49298(9) 0.0502(10) Uani 1 1 d . . . . .
H94A H 0.225601 0.434978 0.510559 0.075 Uiso 1 1 calc R U . . .
H94B H 0.243621 0.506999 0.496463 0.075 Uiso 1 1 calc R U . . .
H94C H 0.270091 0.435555 0.485763 0.075 Uiso 1 1 calc R U . . .
N12 N 0.3606(5) 0.6816(5) 0.58269(19) 0.189(5) Uani 1 1 d D . . . .
C95 C 0.3781(6) 0.7119(7) 0.6030(2) 0.177(6) Uani 1 1 d D . . . .
C96 C 0.3956(4) 0.7512(7) 0.6228(2) 0.161(5) Uani 1 1 d D . . . .
H96A H 0.426178 0.728211 0.632572 0.241 Uiso 1 1 calc R U . . .
H96B H 0.365690 0.760046 0.636165 0.241 Uiso 1 1 calc R U . . .
H96C H 0.408418 0.795369 0.614921 0.241 Uiso 1 1 calc DR U . . .
N13 N 0.34956(19) 0.2849(3) 0.68018(10) 0.0738(12) Uani 1 1 d . . . . .
C97 C 0.32315(18) 0.2774(2) 0.69989(10) 0.0499(10) Uani 1 1 d . . . . .
C98 C 0.28849(17) 0.2687(2) 0.72433(9) 0.0467(9) Uani 1 1 d . . . . .
H98A H 0.254461 0.244817 0.718913 0.070 Uiso 1 1 calc R U . . .
H98B H 0.279494 0.314403 0.732198 0.070 Uiso 1 1 calc R U . . .
H98C H 0.308021 0.241010 0.738442 0.070 Uiso 1 1 calc R U . . .
O1 O 0.5686(3) 0.7844(3) 0.58426(13) 0.133(2) Uani 1 1 d . . . . .
C99 C 0.4787(6) 0.7523(7) 0.5697(5) 0.292(12) Uani 1 1 d . . . . .
H99A H 0.458378 0.736487 0.553140 0.439 Uiso 1 1 calc R U . . .
H99B H 0.456287 0.785897 0.580159 0.439 Uiso 1 1 calc R U . . .
H99C H 0.487065 0.712437 0.581796 0.439 Uiso 1 1 calc R U . . .
C100 C 0.5362(5) 0.7893(6) 0.5598(2) 0.164(5) Uani 1 1 d . . . . .
H10D H 0.553234 0.764090 0.543952 0.197 Uiso 1 1 calc R U . . .
H10E H 0.530105 0.838401 0.554392 0.197 Uiso 1 1 calc R U . . .
C101 C 0.6217(3) 0.8105(4) 0.57969(19) 0.102(2) Uani 1 1 d . . . . .
H10F H 0.621016 0.860976 0.575697 0.123 Uiso 1 1 calc R U . . .
H10G H 0.640345 0.785905 0.564105 0.123 Uiso 1 1 calc R U . . .
C102 C 0.6503(5) 0.7942(4) 0.6093(2) 0.154(5) Uani 1 1 d . . . . .
H10H H 0.655622 0.743924 0.611274 0.231 Uiso 1 1 calc R U . . .
H10I H 0.626732 0.811083 0.624562 0.231 Uiso 1 1 calc R U . . .
H10J H 0.686110 0.817642 0.610214 0.231 Uiso 1 1 calc R U . . .
O2 O 0.4395(4) 0.4428(4) 0.55467(17) 0.0872(19) Uani 0.5 1 d D U P A 1
C111 C 0.4931(5) 0.5176(7) 0.5752(3) 0.109(4) Uani 0.5 1 d D U P A 1
H11D H 0.493904 0.560390 0.563970 0.164 Uiso 0.5 1 calc R U P A 1
H11E H 0.528248 0.512209 0.585042 0.164 Uiso 0.5 1 calc R U P A 1
H11F H 0.463072 0.520254 0.588859 0.164 Uiso 0.5 1 calc R U P A 1
C112 C 0.4848(5) 0.4614(7) 0.5577(3) 0.085(2) Uani 0.5 1 d D U P A 1
H11G H 0.499975 0.473053 0.538962 0.102 Uiso 0.5 1 calc R U P A 1
H11H H 0.506503 0.421813 0.565075 0.102 Uiso 0.5 1 calc R U P A 1
C105 C 0.3939(4) 0.4537(5) 0.5491(2) 0.068(2) Uani 0.5 1 d D U P A 1
H10K H 0.401896 0.448427 0.528793 0.082 Uiso 0.5 1 calc R U P A 1
H10L H 0.399202 0.504149 0.552229 0.082 Uiso 0.5 1 calc R U P A 1
C106 C 0.3406(3) 0.4636(4) 0.54365(15) 0.0393(15) Uani 0.5 1 d D U P A 1
H10M H 0.322924 0.418638 0.539991 0.059 Uiso 0.5 1 calc R U P A 1
H10N H 0.336615 0.493542 0.527135 0.059 Uiso 0.5 1 calc R U P A 1
H10O H 0.322939 0.485740 0.559861 0.059 Uiso 0.5 1 calc R U P A 1
O3 O 0.5067(4) 0.5230(6) 0.6885(3) 0.126(3) Uani 0.5 1 d D U P B 1
C107 C 0.5976(3) 0.5261(3) 0.67699(19) 0.049(2) Uani 0.5 1 d D U P B 1
H10P H 0.600169 0.477894 0.683529 0.073 Uiso 0.5 1 calc R U P B 1
H10Q H 0.606568 0.557685 0.692474 0.073 Uiso 0.5 1 calc R U P B 1
H10R H 0.623586 0.533397 0.661523 0.073 Uiso 0.5 1 calc R U P B 1
C108 C 0.5483(5) 0.5383(6) 0.6684(3) 0.099(3) Uani 0.5 1 d D U P B 1
H10S H 0.541385 0.510411 0.651268 0.119 Uiso 0.5 1 calc R U P B 1
H10T H 0.545483 0.587972 0.663123 0.119 Uiso 0.5 1 calc R U P B 1
C109 C 0.4581(5) 0.5399(7) 0.6688(4) 0.112(3) Uani 0.5 1 d D U P B 1
H10U H 0.451862 0.590552 0.670865 0.134 Uiso 0.5 1 calc R U P B 1
H10V H 0.472413 0.533043 0.649560 0.134 Uiso 0.5 1 calc R U P B 1
C110 C 0.4112(5) 0.5131(6) 0.6689(3) 0.086(3) Uani 0.5 1 d D U P B 1
H11I H 0.384600 0.545979 0.660993 0.129 Uiso 0.5 1 calc R U P B 1
H11J H 0.400698 0.501641 0.688221 0.129 Uiso 0.5 1 calc R U P B 1
H11K H 0.411676 0.470606 0.657546 0.129 Uiso 0.5 1 calc R U P B 1
N14 N 0.5105(7) 0.5626(6) 0.5965(4) 0.147(5) Uani 0.5 1 d D U P C 2
C104 C 0.5548(8) 0.5524(9) 0.6142(5) 0.164(6) Uani 0.5 1 d D U P C 2
C103 C 0.6126(5) 0.5470(5) 0.6357(4) 0.131(5) Uani 0.5 1 d D U P C 2
H10W H 0.624759 0.499610 0.636958 0.196 Uiso 0.5 1 d R U P C 2
H10X H 0.604169 0.564110 0.654148 0.196 Uiso 0.5 1 d R U P C 2
H10Y H 0.641239 0.574910 0.627538 0.196 Uiso 0.5 1 d R U P C 2
O4 O 0.3409(4) 0.5065(6) 0.6194(2) 0.112(2) Uani 0.5 1 d D U P D 2
C113 C 0.3490(5) 0.4824(7) 0.5723(3) 0.090(3) Uani 0.5 1 d D U P D 2
H11L H 0.351549 0.520970 0.558971 0.135 Uiso 0.5 1 calc R U P D 2
H11M H 0.311247 0.464209 0.572443 0.135 Uiso 0.5 1 calc R U P D 2
H11N H 0.374473 0.445380 0.566751 0.135 Uiso 0.5 1 calc R U P D 2
C114 C 0.3614(5) 0.5037(8) 0.5967(3) 0.095(3) Uani 0.5 1 d D U P D 2
H11O H 0.396557 0.479390 0.600419 0.114 Uiso 0.5 1 calc R U P D 2
H11P H 0.371885 0.552697 0.593197 0.114 Uiso 0.5 1 calc R U P D 2
C115 C 0.3404(6) 0.4898(7) 0.6437(3) 0.097(3) Uani 0.5 1 d D U P D 2
H11Q H 0.339284 0.439110 0.640183 0.116 Uiso 0.5 1 calc R U P D 2
H11R H 0.301284 0.501825 0.646997 0.116 Uiso 0.5 1 calc R U P D 2
C116 C 0.3536(3) 0.4849(4) 0.67013(15) 0.0395(15) Uani 0.5 1 d D U P D 2
H11S H 0.393182 0.493187 0.672342 0.059 Uiso 0.5 1 calc R U P D 2
H11T H 0.344486 0.438319 0.677008 0.059 Uiso 0.5 1 calc R U P D 2
H11U H 0.333016 0.519669 0.680941 0.059 Uiso 0.5 1 calc R U P D 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 Zn2 2.4860(6) . ?
Zn1 N1 2.378(3) . ?
Zn1 N2 2.337(3) . ?
Zn1 N3 2.390(3) . ?
Zn1 N4 2.326(3) . ?
Zn2 N5 2.480(3) . ?
Zn2 N6 2.291(3) . ?
Zn2 N7 2.463(3) . ?
Zn2 N8 2.278(3) . ?
N1 C1 1.458(5) . ?
N1 C8 1.495(5) . ?
N1 C9 1.464(5) . ?
N2 C2 1.488(5) . ?
N2 C3 1.467(5) . ?
N2 C10 1.467(5) . ?
N3 C4 1.474(6) . ?
N3 C5 1.480(5) . ?
N3 C11 1.463(5) . ?
N4 C6 1.483(5) . ?
N4 C7 1.475(5) . ?
N4 C12 1.468(5) . ?
N5 C13 1.472(5) . ?
N5 C20 1.460(5) . ?
N5 C21 1.463(5) . ?
N6 C14 1.474(5) . ?
N6 C15 1.487(5) . ?
N6 C22 1.480(5) . ?
N7 C16 1.481(5) . ?
N7 C17 1.479(5) . ?
N7 C23 1.462(5) . ?
N8 C18 1.474(5) . ?
N8 C19 1.487(6) . ?
N8 C24 1.468(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.491(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.492(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.486(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.490(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.503(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.509(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.503(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.511(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(5) . ?
C25 C30 1.406(5) . ?
C25 B1 1.647(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(5) . ?
C27 C28 1.393(5) . ?
C27 C31 1.517(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(5) . ?
C29 C30 1.402(5) . ?
C29 C32 1.496(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.411(5) . ?
C33 C38 1.399(5) . ?
C33 B1 1.640(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 C36 1.395(5) . ?
C35 C39 1.512(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(5) . ?
C37 C38 1.403(5) . ?
C37 C40 1.512(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.400(5) . ?
C41 C46 1.393(5) . ?
C41 B1 1.641(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C43 C44 1.386(6) . ?
C43 C47 1.508(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 C46 1.405(5) . ?
C45 C48 1.519(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.396(5) . ?
C49 C54 1.406(5) . ?
C49 B1 1.647(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.406(5) . ?
C51 C52 1.386(6) . ?
C51 C55 1.516(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(5) . ?
C53 C54 1.407(5) . ?
C53 C56 1.520(5) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.408(5) . ?
C57 C62 1.398(5) . ?
C57 B2 1.645(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(5) . ?
C59 C60 1.397(5) . ?
C59 C63 1.505(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(5) . ?
C61 C62 1.394(5) . ?
C61 C64 1.506(5) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.395(5) . ?
C65 C70 1.396(5) . ?
C65 B2 1.644(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.407(5) . ?
C67 C68 1.389(6) . ?
C67 C71 1.509(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 C70 1.399(5) . ?
C69 C72 1.517(5) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.410(5) . ?
C73 C78 1.397(5) . ?
C73 B2 1.649(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(5) . ?
C75 C76 1.391(6) . ?
C75 C79 1.510(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.405(5) . ?
C77 C78 1.396(5) . ?
C77 C80 1.513(6) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.401(5) . ?
C81 C86 1.410(5) . ?
C81 B2 1.645(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.402(5) . ?
C83 C84 1.386(6) . ?
C83 C87 1.514(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.399(6) . ?
C85 C86 1.382(5) . ?
C85 C88 1.514(6) . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N9 C89 1.130(7) . ?
C89 C90 1.454(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N10 C91 1.141(5) . ?
C91 C92 1.455(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N11 C93 1.150(6) . ?
C93 C94 1.432(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N12 C95 1.207(12) . ?
C95 C96 1.282(12) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N13 C97 1.146(6) . ?
C97 C98 1.446(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
O1 C100 1.407(11) . ?
O1 C101 1.400(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99 C100 1.635(17) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.604(11) . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
O2 C112 1.166(11) . ?
O2 C105 1.159(10) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 C112 1.380(14) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 C106 1.333(10) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
O3 C108 1.423(13) . ?
O3 C109 1.542(14) . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C107 C108 1.286(12) . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 C110 1.250(13) . ?
C110 H11I 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
N14 C104 1.382(16) . ?
C104 C103 1.740(16) . ?
C103 H10W 0.9604 . ?
C103 H10X 0.9601 . ?
C103 H10Y 0.9604 . ?
O4 C114 1.193(12) . ?
O4 C115 1.200(11) . ?
C113 H11L 0.9800 . ?
C113 H11M 0.9800 . ?
C113 H11N 0.9800 . ?
C113 C114 1.266(13) . ?
C114 H11O 0.9900 . ?
C114 H11P 0.9900 . ?
C115 H11Q 0.9900 . ?
C115 H11R 0.9900 . ?
C115 C116 1.302(12) . ?
C116 H11S 0.9800 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn2 120.99(8) . . ?
N1 Zn1 N3 120.82(11) . . ?
N2 Zn1 Zn2 119.19(8) . . ?
N2 Zn1 N1 76.31(11) . . ?
N2 Zn1 N3 75.06(11) . . ?
N3 Zn1 Zn2 118.18(8) . . ?
N4 Zn1 Zn2 119.86(8) . . ?
N4 Zn1 N1 75.92(11) . . ?
N4 Zn1 N2 120.92(11) . . ?
N4 Zn1 N3 76.35(12) . . ?
N5 Zn2 Zn1 119.41(8) . . ?
N6 Zn2 Zn1 120.67(8) . . ?
N6 Zn2 N5 74.21(11) . . ?
N6 Zn2 N7 75.83(12) . . ?
N7 Zn2 Zn1 120.72(8) . . ?
N7 Zn2 N5 119.87(11) . . ?
N8 Zn2 Zn1 120.70(8) . . ?
N8 Zn2 N5 75.93(12) . . ?
N8 Zn2 N6 118.62(11) . . ?
N8 Zn2 N7 74.78(12) . . ?
C1 N1 Zn1 107.3(2) . . ?
C1 N1 C8 110.0(3) . . ?
C1 N1 C9 110.3(3) . . ?
C8 N1 Zn1 108.6(2) . . ?
C9 N1 Zn1 113.2(2) . . ?
C9 N1 C8 107.5(3) . . ?
C2 N2 Zn1 108.3(2) . . ?
C3 N2 Zn1 108.8(2) . . ?
C3 N2 C2 109.5(3) . . ?
C3 N2 C10 110.8(3) . . ?
C10 N2 Zn1 112.0(2) . . ?
C10 N2 C2 107.4(3) . . ?
C4 N3 Zn1 109.2(2) . . ?
C4 N3 C5 110.6(3) . . ?
C5 N3 Zn1 106.9(2) . . ?
C11 N3 Zn1 112.4(3) . . ?
C11 N3 C4 108.2(4) . . ?
C11 N3 C5 109.6(3) . . ?
C6 N4 Zn1 109.1(2) . . ?
C7 N4 Zn1 108.9(2) . . ?
C7 N4 C6 109.6(3) . . ?
C12 N4 Zn1 112.0(2) . . ?
C12 N4 C6 108.3(3) . . ?
C12 N4 C7 109.0(4) . . ?
C13 N5 Zn2 108.5(2) . . ?
C20 N5 Zn2 105.9(2) . . ?
C20 N5 C13 110.8(3) . . ?
C20 N5 C21 109.4(3) . . ?
C21 N5 Zn2 112.8(2) . . ?
C21 N5 C13 109.3(3) . . ?
C14 N6 Zn2 110.4(2) . . ?
C14 N6 C15 110.2(3) . . ?
C14 N6 C22 110.2(3) . . ?
C15 N6 Zn2 109.6(2) . . ?
C22 N6 Zn2 108.3(2) . . ?
C22 N6 C15 108.0(3) . . ?
C16 N7 Zn2 106.0(2) . . ?
C17 N7 Zn2 107.8(2) . . ?
C17 N7 C16 109.9(3) . . ?
C23 N7 Zn2 113.1(3) . . ?
C23 N7 C16 110.0(3) . . ?
C23 N7 C17 109.9(3) . . ?
C18 N8 Zn2 110.1(2) . . ?
C18 N8 C19 110.0(3) . . ?
C19 N8 Zn2 109.1(2) . . ?
C24 N8 Zn2 110.2(2) . . ?
C24 N8 C18 109.7(3) . . ?
C24 N8 C19 107.7(3) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.9(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C2 C1 112.2(3) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.1(4) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
N3 C4 C3 112.2(3) . . ?
N3 C4 H4A 109.2 . . ?
N3 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
N3 C5 C6 112.0(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N4 C6 C5 112.6(4) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
N4 C7 C8 111.3(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 N1 112.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 H13A 109.4 . . ?
N5 C13 H13B 109.4 . . ?
N5 C13 C14 111.3(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N6 C14 C13 111.8(3) . . ?
N6 C14 H14A 109.3 . . ?
N6 C14 H14B 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
N6 C15 H15A 109.3 . . ?
N6 C15 H15B 109.3 . . ?
N6 C15 C16 111.6(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
N7 C16 C15 110.5(3) . . ?
N7 C16 H16A 109.6 . . ?
N7 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N7 C17 H17A 109.3 . . ?
N7 C17 H17B 109.3 . . ?
N7 C17 C18 111.6(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N8 C18 C17 111.0(3) . . ?
N8 C18 H18A 109.4 . . ?
N8 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N8 C19 H19A 109.1 . . ?
N8 C19 H19B 109.1 . . ?
N8 C19 C20 112.3(3) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
N5 C20 C19 110.6(3) . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.7(3) . . ?
C26 C25 B1 121.8(3) . . ?
C30 C25 B1 122.3(3) . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.4(3) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C31 120.3(3) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 C31 121.1(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 C32 120.8(3) . . ?
C30 C29 C32 120.6(3) . . ?
C25 C30 H30 118.4 . . ?
C29 C30 C25 123.1(3) . . ?
C29 C30 H30 118.4 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 B1 120.9(3) . . ?
C38 C33 C34 115.7(3) . . ?
C38 C33 B1 123.3(3) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.1(3) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 C39 120.2(3) . . ?
C36 C35 C39 120.9(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 C40 121.3(3) . . ?
C38 C37 C40 120.1(3) . . ?
C33 C38 C37 123.0(3) . . ?
C33 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 B1 120.7(3) . . ?
C46 C41 C42 115.4(3) . . ?
C46 C41 B1 123.5(3) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(4) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C47 120.6(4) . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 C47 120.6(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.1(4) . . ?
C44 C45 C48 120.7(4) . . ?
C46 C45 C48 120.2(4) . . ?
C41 C46 C45 122.9(4) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 115.6(3) . . ?
C50 C49 B1 122.0(3) . . ?
C54 C49 B1 122.2(3) . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.3(3) . . ?
C51 C50 H50 118.3 . . ?
C50 C51 C55 120.8(4) . . ?
C52 C51 C50 118.3(3) . . ?
C52 C51 C55 120.9(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 118.5(3) . . ?
C52 C53 C56 120.8(3) . . ?
C54 C53 C56 120.6(3) . . ?
C49 C54 C53 122.8(3) . . ?
C49 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C33 B1 C25 110.5(3) . . ?
C33 B1 C41 114.4(3) . . ?
C33 B1 C49 104.2(3) . . ?
C41 B1 C25 103.1(3) . . ?
C41 B1 C49 112.0(3) . . ?
C49 B1 C25 112.8(3) . . ?
C58 C57 B2 120.7(3) . . ?
C62 C57 C58 115.7(3) . . ?
C62 C57 B2 123.1(3) . . ?
C57 C58 H58 118.4 . . ?
C59 C58 C57 123.3(3) . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C60 118.5(3) . . ?
C58 C59 C63 120.5(4) . . ?
C60 C59 C63 121.0(3) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(3) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C62 118.4(3) . . ?
C60 C61 C64 121.2(4) . . ?
C62 C61 C64 120.4(4) . . ?
C57 C62 H62 118.4 . . ?
C61 C62 C57 123.2(3) . . ?
C61 C62 H62 118.4 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 116.3(3) . . ?
C66 C65 B2 122.7(3) . . ?
C70 C65 B2 120.9(3) . . ?
C65 C66 H66 118.8 . . ?
C65 C66 C67 122.5(4) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C71 120.5(4) . . ?
C68 C67 C66 118.4(3) . . ?
C68 C67 C71 121.1(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.3(3) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 C70 118.3(3) . . ?
C68 C69 C72 121.6(3) . . ?
C70 C69 C72 120.1(3) . . ?
C65 C70 C69 123.1(3) . . ?
C65 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 B2 120.2(3) . . ?
C78 C73 C74 115.8(3) . . ?
C78 C73 B2 123.6(3) . . ?
C73 C74 H74 118.5 . . ?
C75 C74 C73 122.9(4) . . ?
C75 C74 H74 118.5 . . ?
C74 C75 C76 119.0(3) . . ?
C74 C75 C79 120.0(4) . . ?
C76 C75 C79 121.0(4) . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.7(4) . . ?
C77 C76 H76 119.7 . . ?
C76 C77 C80 121.5(4) . . ?
C78 C77 C76 118.2(4) . . ?
C78 C77 C80 120.4(4) . . ?
C73 C78 H78 118.3 . . ?
C77 C78 C73 123.4(3) . . ?
C77 C78 H78 118.3 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 115.9(3) . . ?
C82 C81 B2 122.8(3) . . ?
C86 C81 B2 121.0(3) . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C83 122.5(4) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C87 119.2(4) . . ?
C84 C83 C82 119.1(4) . . ?
C84 C83 C87 121.7(4) . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.5(4) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 C88 120.1(4) . . ?
C86 C85 C84 119.0(4) . . ?
C86 C85 C88 120.9(4) . . ?
C81 C86 H86 118.5 . . ?
C85 C86 C81 123.0(4) . . ?
C85 C86 H86 118.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C57 B2 C73 102.2(3) . . ?
C65 B2 C57 112.8(3) . . ?
C65 B2 C73 112.3(3) . . ?
C65 B2 C81 104.5(3) . . ?
C81 B2 C57 112.4(3) . . ?
C81 B2 C73 112.9(3) . . ?
N9 C89 C90 177.5(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 C92 179.3(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N11 C93 C94 179.2(6) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N12 C95 C96 172.7(14) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N13 C97 C98 178.4(5) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C101 O1 C100 111.2(8) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
O1 C100 C99 102.1(10) . . ?
O1 C100 H10D 111.3 . . ?
O1 C100 H10E 111.3 . . ?
C99 C100 H10D 111.3 . . ?
C99 C100 H10E 111.3 . . ?
H10D C100 H10E 109.2 . . ?
O1 C101 H10F 111.5 . . ?
O1 C101 H10G 111.5 . . ?
O1 C101 C102 101.1(7) . . ?
H10F C101 H10G 109.4 . . ?
C102 C101 H10F 111.5 . . ?
C102 C101 H10G 111.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
C105 O2 C112 151.0(11) . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C112 C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
C112 C111 H11F 109.5 . . ?
O2 C112 C111 116.9(12) . . ?
O2 C112 H11G 108.1 . . ?
O2 C112 H11H 108.1 . . ?
C111 C112 H11G 108.1 . . ?
C111 C112 H11H 108.1 . . ?
H11G C112 H11H 107.3 . . ?
O2 C105 H10K 91.0 . . ?
O2 C105 H10L 91.0 . . ?
O2 C105 C106 176.8(11) . . ?
H10K C105 H10L 102.9 . . ?
C106 C105 H10K 91.0 . . ?
C106 C105 H10L 91.0 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 O3 C109 95.2(10) . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C108 C107 H10P 109.5 . . ?
C108 C107 H10Q 109.5 . . ?
C108 C107 H10R 109.5 . . ?
O3 C108 H10S 108.7 . . ?
O3 C108 H10T 108.7 . . ?
C107 C108 O3 114.1(12) . . ?
C107 C108 H10S 108.7 . . ?
C107 C108 H10T 108.7 . . ?
H10S C108 H10T 107.6 . . ?
O3 C109 H10U 105.4 . . ?
O3 C109 H10V 105.4 . . ?
H10U C109 H10V 106.0 . . ?
C110 C109 O3 127.4(14) . . ?
C110 C109 H10U 105.4 . . ?
C110 C109 H10V 105.4 . . ?
C109 C110 H11I 109.5 . . ?
C109 C110 H11J 109.5 . . ?
C109 C110 H11K 109.5 . . ?
H11I C110 H11J 109.5 . . ?
H11I C110 H11K 109.5 . . ?
H11J C110 H11K 109.5 . . ?
N14 C104 C103 174.9(17) . . ?
C104 C103 H10W 109.9 . . ?
C104 C103 H10X 110.3 . . ?
C104 C103 H10Y 108.2 . . ?
H10W C103 H10X 109.5 . . ?
H10W C103 H10Y 109.5 . . ?
H10X C103 H10Y 109.5 . . ?
C114 O4 C115 150.1(14) . . ?
H11L C113 H11M 109.5 . . ?
H11L C113 H11N 109.5 . . ?
H11M C113 H11N 109.5 . . ?
C114 C113 H11L 109.5 . . ?
C114 C113 H11M 109.5 . . ?
C114 C113 H11N 109.5 . . ?
O4 C114 C113 138.3(15) . . ?
O4 C114 H11O 102.5 . . ?
O4 C114 H11P 102.5 . . ?
C113 C114 H11O 102.5 . . ?
C113 C114 H11P 102.5 . . ?
H11O C114 H11P 104.9 . . ?
O4 C115 H11Q 95.7 . . ?
O4 C115 H11R 95.7 . . ?
O4 C115 C116 161.5(16) . . ?
H11Q C115 H11R 103.3 . . ?
C116 C115 H11Q 95.7 . . ?
C116 C115 H11R 95.7 . . ?
C115 C116 H11S 109.5 . . ?
C115 C116 H11T 109.5 . . ?
C115 C116 H11U 109.5 . . ?
H11S C116 H11T 109.5 . . ?
H11S C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 42.7(4) . . . . ?
Zn1 N1 C8 C7 34.3(4) . . . . ?
Zn1 N2 C2 C1 39.1(4) . . . . ?
Zn1 N2 C3 C4 46.6(4) . . . . ?
Zn1 N3 C4 C3 34.2(4) . . . . ?
Zn1 N3 C5 C6 41.5(4) . . . . ?
Zn1 N4 C6 C5 39.3(4) . . . . ?
Zn1 N4 C7 C8 45.5(4) . . . . ?
Zn2 N5 C13 C14 32.1(4) . . . . ?
Zn2 N5 C20 C19 39.6(4) . . . . ?
Zn2 N6 C14 C13 48.8(4) . . . . ?
Zn2 N6 C15 C16 45.4(4) . . . . ?
Zn2 N7 C16 C15 40.5(4) . . . . ?
Zn2 N7 C17 C18 32.3(4) . . . . ?
Zn2 N8 C18 C17 49.7(4) . . . . ?
Zn2 N8 C19 C20 45.8(4) . . . . ?
N1 C1 C2 N2 -57.7(5) . . . . ?
N2 C3 C4 N3 -56.0(5) . . . . ?
N3 C5 C6 N4 -56.7(5) . . . . ?
N4 C7 C8 N1 -55.2(5) . . . . ?
N5 C13 C14 N6 -55.4(5) . . . . ?
N6 C15 C16 N7 -60.2(4) . . . . ?
N7 C17 C18 N8 -56.2(5) . . . . ?
N8 C19 C20 N5 -60.2(5) . . . . ?
C1 N1 C8 C7 -82.8(4) . . . . ?
C2 N2 C3 C4 164.8(4) . . . . ?
C3 N2 C2 C1 -79.3(4) . . . . ?
C4 N3 C5 C6 160.2(4) . . . . ?
C5 N3 C4 C3 -83.1(4) . . . . ?
C6 N4 C7 C8 164.8(4) . . . . ?
C7 N4 C6 C5 -79.9(4) . . . . ?
C8 N1 C1 C2 160.6(3) . . . . ?
C9 N1 C1 C2 -81.0(4) . . . . ?
C9 N1 C8 C7 157.1(3) . . . . ?
C10 N2 C2 C1 160.3(3) . . . . ?
C10 N2 C3 C4 -76.9(5) . . . . ?
C11 N3 C4 C3 156.8(4) . . . . ?
C11 N3 C5 C6 -80.5(4) . . . . ?
C12 N4 C6 C5 161.4(4) . . . . ?
C12 N4 C7 C8 -76.9(4) . . . . ?
C13 N5 C20 C19 157.0(4) . . . . ?
C14 N6 C15 C16 -76.3(4) . . . . ?
C15 N6 C14 C13 170.1(3) . . . . ?
C16 N7 C17 C18 -82.8(4) . . . . ?
C17 N7 C16 C15 156.8(3) . . . . ?
C18 N8 C19 C20 -75.1(4) . . . . ?
C19 N8 C18 C17 170.0(3) . . . . ?
C20 N5 C13 C14 -83.7(4) . . . . ?
C21 N5 C13 C14 155.6(3) . . . . ?
C21 N5 C20 C19 -82.3(4) . . . . ?
C22 N6 C14 C13 -70.8(4) . . . . ?
C22 N6 C15 C16 163.2(3) . . . . ?
C23 N7 C16 C15 -82.1(4) . . . . ?
C23 N7 C17 C18 156.0(4) . . . . ?
C24 N8 C18 C17 -71.7(4) . . . . ?
C24 N8 C19 C20 165.4(3) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C25 C26 C27 C31 -179.4(3) . . . . ?
C26 C25 C30 C29 -0.8(5) . . . . ?
C26 C25 B1 C33 35.3(4) . . . . ?
C26 C25 B1 C41 -87.5(4) . . . . ?
C26 C25 B1 C49 151.5(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C27 C28 C29 C32 178.9(3) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
C30 C25 B1 C33 -150.4(3) . . . . ?
C30 C25 B1 C41 86.8(4) . . . . ?
C30 C25 B1 C49 -34.2(4) . . . . ?
C31 C27 C28 C29 179.0(3) . . . . ?
C32 C29 C30 C25 -177.8(3) . . . . ?
C33 C34 C35 C36 -1.0(5) . . . . ?
C33 C34 C35 C39 178.2(3) . . . . ?
C34 C33 C38 C37 -1.2(5) . . . . ?
C34 C33 B1 C25 38.4(4) . . . . ?
C34 C33 B1 C41 154.3(3) . . . . ?
C34 C33 B1 C49 -83.0(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C35 C36 C37 C38 0.4(5) . . . . ?
C35 C36 C37 C40 -180.0(4) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
C38 C33 C34 C35 1.6(5) . . . . ?
C38 C33 B1 C25 -145.6(3) . . . . ?
C38 C33 B1 C41 -29.7(5) . . . . ?
C38 C33 B1 C49 93.0(4) . . . . ?
C39 C35 C36 C37 -179.2(4) . . . . ?
C40 C37 C38 C33 -179.3(3) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C41 C42 C43 C47 178.3(4) . . . . ?
C42 C41 C46 C45 -1.1(5) . . . . ?
C42 C41 B1 C25 -84.2(4) . . . . ?
C42 C41 B1 C33 155.7(3) . . . . ?
C42 C41 B1 C49 37.4(4) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C43 C44 C45 C46 0.9(6) . . . . ?
C43 C44 C45 C48 -178.0(4) . . . . ?
C44 C45 C46 C41 0.0(6) . . . . ?
C46 C41 C42 C43 1.5(5) . . . . ?
C46 C41 B1 C25 89.2(4) . . . . ?
C46 C41 B1 C33 -30.9(5) . . . . ?
C46 C41 B1 C49 -149.3(3) . . . . ?
C47 C43 C44 C45 -179.5(4) . . . . ?
C48 C45 C46 C41 178.9(4) . . . . ?
C49 C50 C51 C52 -0.3(6) . . . . ?
C49 C50 C51 C55 178.9(4) . . . . ?
C50 C49 C54 C53 -1.3(5) . . . . ?
C50 C49 B1 C25 149.4(3) . . . . ?
C50 C49 B1 C33 -90.7(4) . . . . ?
C50 C49 B1 C41 33.5(4) . . . . ?
C50 C51 C52 C53 -1.3(6) . . . . ?
C51 C52 C53 C54 1.5(6) . . . . ?
C51 C52 C53 C56 179.9(4) . . . . ?
C52 C53 C54 C49 -0.2(6) . . . . ?
C54 C49 C50 C51 1.5(5) . . . . ?
C54 C49 B1 C25 -36.3(4) . . . . ?
C54 C49 B1 C33 83.7(4) . . . . ?
C54 C49 B1 C41 -152.1(3) . . . . ?
C55 C51 C52 C53 179.5(4) . . . . ?
C56 C53 C54 C49 -178.5(4) . . . . ?
B1 C25 C26 C27 174.8(3) . . . . ?
B1 C25 C30 C29 -175.5(3) . . . . ?
B1 C33 C34 C35 177.9(3) . . . . ?
B1 C33 C38 C37 -177.4(3) . . . . ?
B1 C41 C42 C43 175.4(3) . . . . ?
B1 C41 C46 C45 -174.8(3) . . . . ?
B1 C49 C50 C51 176.3(3) . . . . ?
B1 C49 C54 C53 -176.0(3) . . . . ?
C57 C58 C59 C60 -0.9(5) . . . . ?
C57 C58 C59 C63 178.7(3) . . . . ?
C58 C57 C62 C61 0.5(5) . . . . ?
C58 C57 B2 C65 42.4(5) . . . . ?
C58 C57 B2 C73 -78.4(4) . . . . ?
C58 C57 B2 C81 160.3(3) . . . . ?
C58 C59 C60 C61 0.4(5) . . . . ?
C59 C60 C61 C62 0.4(5) . . . . ?
C59 C60 C61 C64 -178.6(3) . . . . ?
C60 C61 C62 C57 -0.9(6) . . . . ?
C62 C57 C58 C59 0.5(5) . . . . ?
C62 C57 B2 C65 -145.9(3) . . . . ?
C62 C57 B2 C73 93.4(4) . . . . ?
C62 C57 B2 C81 -28.0(5) . . . . ?
C63 C59 C60 C61 -179.2(3) . . . . ?
C64 C61 C62 C57 178.2(3) . . . . ?
C65 C66 C67 C68 -0.3(6) . . . . ?
C65 C66 C67 C71 177.6(4) . . . . ?
C66 C65 C70 C69 -3.2(5) . . . . ?
C66 C65 B2 C57 27.5(5) . . . . ?
C66 C65 B2 C73 142.3(3) . . . . ?
C66 C65 B2 C81 -94.9(4) . . . . ?
C66 C67 C68 C69 -1.4(6) . . . . ?
C67 C68 C69 C70 0.8(6) . . . . ?
C67 C68 C69 C72 -178.2(4) . . . . ?
C68 C69 C70 C65 1.6(6) . . . . ?
C70 C65 C66 C67 2.5(5) . . . . ?
C70 C65 B2 C57 -155.9(3) . . . . ?
C70 C65 B2 C73 -41.1(5) . . . . ?
C70 C65 B2 C81 81.7(4) . . . . ?
C71 C67 C68 C69 -179.3(4) . . . . ?
C72 C69 C70 C65 -179.4(4) . . . . ?
C73 C74 C75 C76 0.1(6) . . . . ?
C73 C74 C75 C79 -179.3(3) . . . . ?
C74 C73 C78 C77 -1.4(5) . . . . ?
C74 C73 B2 C57 -76.4(4) . . . . ?
C74 C73 B2 C65 162.5(3) . . . . ?
C74 C73 B2 C81 44.6(4) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C75 C76 C77 C78 -0.4(6) . . . . ?
C75 C76 C77 C80 178.6(4) . . . . ?
C76 C77 C78 C73 1.2(6) . . . . ?
C78 C73 C74 C75 0.6(5) . . . . ?
C78 C73 B2 C57 97.1(4) . . . . ?
C78 C73 B2 C65 -24.0(5) . . . . ?
C78 C73 B2 C81 -141.9(3) . . . . ?
C79 C75 C76 C77 179.1(4) . . . . ?
C80 C77 C78 C73 -177.8(4) . . . . ?
C81 C82 C83 C84 -0.4(6) . . . . ?
C81 C82 C83 C87 -180.0(4) . . . . ?
C82 C81 C86 C85 -2.0(5) . . . . ?
C82 C81 B2 C57 141.8(3) . . . . ?
C82 C81 B2 C65 -95.6(4) . . . . ?
C82 C81 B2 C73 26.7(5) . . . . ?
C82 C83 C84 C85 -1.0(6) . . . . ?
C83 C84 C85 C86 0.9(6) . . . . ?
C83 C84 C85 C88 179.0(4) . . . . ?
C84 C85 C86 C81 0.6(6) . . . . ?
C86 C81 C82 C83 1.8(5) . . . . ?
C86 C81 B2 C57 -43.7(4) . . . . ?
C86 C81 B2 C65 78.9(4) . . . . ?
C86 C81 B2 C73 -158.8(3) . . . . ?
C87 C83 C84 C85 178.5(4) . . . . ?
C88 C85 C86 C81 -177.4(4) . . . . ?
B2 C57 C58 C59 172.8(3) . . . . ?
B2 C57 C62 C61 -171.7(3) . . . . ?
B2 C65 C66 C67 179.3(3) . . . . ?
B2 C65 C70 C69 180.0(3) . . . . ?
B2 C73 C74 C75 174.6(3) . . . . ?
B2 C73 C78 C77 -175.1(3) . . . . ?
B2 C81 C82 C83 176.6(3) . . . . ?
B2 C81 C86 C85 -176.8(3) . . . . ?
C100 O1 C101 C102 -176.3(7) . . . . ?
C101 O1 C100 C99 176.9(9) . . . . ?
C105 O2 C112 C111 53(3) . . . . ?
C108 O3 C109 C110 149.2(15) . . . . ?
C109 O3 C108 C107 -176.3(10) . . . . ?
C114 O4 C115 C116 71(6) . . . . ?
C115 O4 C114 C113 116(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT413_4                   
;
PROBLEM: Short Inter XH3 .. XHn H47C ..H96B . 1.94 Ang. 
RESPONSE: H96B belongs to a co-crystallized acetonitrile molecule.
Disorder of this acetonitrile molecule was not resolved. 
;
#==END

