#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558341.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558341
loop_
_publ_author_name
'Dick, Benjamin L.'
'Patel, Ashay'
'Cohen, Seth M.'
_publ_section_title
;
 Effect of Heterocycle Content on Metal Binding Isostere Coordination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02717K
_journal_year                    2020
_chemical_formula_moiety         '2(C38 H33 B N12 Zn), 5(C3 H3)'
_chemical_formula_sum            'C91 H81 B2 N24 Zn2'
_chemical_formula_weight         1663.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                111.296(6)
_cell_angle_beta                 101.338(4)
_cell_angle_gamma                94.752(4)
_cell_formula_units_Z            2
_cell_length_a                   14.290(3)
_cell_length_b                   16.009(4)
_cell_length_c                   20.236(5)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.19
_cell_volume                     4168.4(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.342
_diffrn_reflns_theta_min         1.385
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1108 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.8978. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1730
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16899
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0341
_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)+(0.0289P)²+2.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14493
_reflns_number_total             16899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4168.3(16)
_cod_database_code               1558341
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C98-C97 \\sim C98A-C97A
 with sigma of 0.02
 C98-C93 \\sim C98A-C93A
 with sigma of 0.02
 C95-C96 \\sim C95A-C96A
 with sigma of 0.02
 C95-C94 \\sim C95A-C94A
 with sigma of 0.02
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C94-C93 \\sim C94A-C93A
 with sigma of 0.02
 C98-C96 \\sim C98A-C96A
 with sigma of 0.04
 C98-C94 \\sim C98A-C94A
 with sigma of 0.04
 C95-C97 \\sim C95A-C97A
 with sigma of 0.04
 C95-C93 \\sim C95A-C93A
 with sigma of 0.04
 C96-C94 \\sim C96A-C94A
 with sigma of 0.04
 C97-C93 \\sim C97A-C93A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C98) = Uanis(C95) = Uanis(C96) = Uanis(C94) = Uanis(C97) = Uanis(C93)
Uanis(C93A) = Uanis(C98A) = Uanis(C97A) = Uanis(C96A) = Uanis(C94A) =
Uanis(C95A)
4. Rigid body (RIGU) restrains
 C95, C98, C97, C93, C96, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C92, C91, C90, C88, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C93A)=Sof(H93A)=Sof(C98A)=Sof(H98A)=Sof(C97A)=Sof(H97A)=Sof(C96A)=
 Sof(H96A)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=1-FVAR(1)
 Sof(C98)=Sof(H98)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(C94)=Sof(H94)=
 Sof(C97)=Sof(H97)=Sof(C93)=Sof(H93)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
6.b Aromatic/amide H refined with riding coordinates:
 N20(H20A), N8(H8), C33(H33), C40(H40), C83(H83), C61(H61), C71(H71), C51(H51),
  C36(H36), C45(H45), C68(H68), C30(H30), C64(H64), C23(H23), C54(H54),
 C44(H44), C80(H80), C42(H42), C13(H13), C65(H65), C81(H81), C74(H74), C26(H26),
  C43(H43), C58(H58), C39(H39), C55(H55), C82(H82), C16(H16), C78(H78),
 C38(H38), C57(H57), C67(H67), C20(H20), C66(H66), C37(H37), C75(H75), C17(H17),
  C29(H29), C56(H56), C77(H77), C101(H101), C18(H18), C27(H27), C99(H99),
 C19(H19), C100(H100), C76(H76), C28(H28), C98(H98), C92(H92), C91(H91),
 C90(H90), C95(H95), C96(H96), C94(H94), C97(H97), C93(H93), C89(H89), C87(H87),
  C88(H88), C93A(H93A), C98A(H98A), C97A(H97A), C96A(H96A), C94A(H94A),
 C95A(H95A)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C59(H59A,H59B,H59C), C31(H31A,H31B,H31C), C69(H69A,H69B,
 H69C), C49(H49A,H49B,H49C), C11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.48790(2) 0.16960(2) 0.31477(2) 0.01525(5) Uani 1 1 d . . . . .
Zn2 Zn 0.90912(2) 0.77851(2) 0.20181(2) 0.01682(6) Uani 1 1 d . . . . .
N21 N 1.00559(10) 0.73977(10) 0.13957(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.59989(11) 0.06970(9) 0.21533(8) 0.0174(3) Uani 1 1 d . . . . .
N20 N 0.87278(11) 0.50503(9) 0.04549(8) 0.0192(3) Uani 1 1 d . . . . .
H20A H 0.8984 0.4710 0.0110 0.023 Uiso 1 1 calc R . . . .
N1 N 0.42760(10) 0.18735(9) 0.22032(8) 0.0175(3) Uani 1 1 d . . . . .
N4 N 0.61068(10) 0.12209(9) 0.28796(8) 0.0166(3) Uani 1 1 d . . . . .
N5 N 0.42621(10) -0.00342(9) 0.19163(8) 0.0166(3) Uani 1 1 d . . . . .
N8 N 0.58767(11) 0.45342(10) 0.42606(8) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.5794 0.5014 0.4619 0.025 Uiso 1 1 calc R . . . .
N13 N 0.86931(11) 0.81159(10) 0.34290(8) 0.0187(3) Uani 1 1 d . . . . .
N18 N 0.94375(11) 0.92736(10) 0.25751(8) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.46123(11) 0.13454(9) 0.16251(8) 0.0177(3) Uani 1 1 d . . . . .
N15 N 0.74753(11) 0.85264(10) 0.25456(9) 0.0198(3) Uani 1 1 d . . . . .
N14 N 0.92601(11) 0.76467(9) 0.29963(8) 0.0184(3) Uani 1 1 d . . . . .
N6 N 0.42050(10) 0.03040(9) 0.26380(8) 0.0159(3) Uani 1 1 d . . . . .
N24 N 1.06406(11) 0.63288(10) 0.06283(9) 0.0225(3) Uani 1 1 d . . . . .
N17 N 0.91116(11) 0.95263(10) 0.32047(8) 0.0193(3) Uani 1 1 d . . . . .
N9 N 0.44202(12) 0.23947(10) 0.40479(8) 0.0221(3) Uani 1 1 d . . . . .
N16 N 0.76883(11) 0.80067(10) 0.19011(8) 0.0195(3) Uani 1 1 d . . . . .
N19 N 0.85342(10) 0.62707(9) 0.13772(8) 0.0177(3) Uani 1 1 d . . . . .
N7 N 0.57665(11) 0.30743(10) 0.35326(8) 0.0189(3) Uani 1 1 d . . . . .
N22 N 1.09240(11) 0.77676(10) 0.13646(9) 0.0230(3) Uani 1 1 d . . . . .
N23 N 1.12746(12) 0.71353(10) 0.09078(9) 0.0262(4) Uani 1 1 d . . . . .
N12 N 0.43149(13) 0.37160(10) 0.48664(9) 0.0288(4) Uani 1 1 d . . . . .
C86 C 0.99170(12) 0.65181(11) 0.09433(10) 0.0176(3) Uani 1 1 d . . . . .
C46 C 0.64228(13) 0.45249(12) 0.37640(10) 0.0193(4) Uani 1 1 d . . . . .
C79 C 0.78988(13) 0.47957(12) 0.06383(10) 0.0196(4) Uani 1 1 d . . . . .
N10 N 0.36940(13) 0.22630(10) 0.43601(9) 0.0294(4) Uani 1 1 d . . . . .
C84 C 0.77858(12) 0.55648(11) 0.12190(10) 0.0180(4) Uani 1 1 d . . . . .
C35 C 0.33089(13) -0.02189(11) 0.33929(10) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.31657(13) -0.10140(12) 0.20167(10) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.2687 -0.1525 0.1907 0.027 Uiso 1 1 calc R . . . .
C85 C 0.90664(12) 0.59274(11) 0.09109(10) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.63532(13) 0.36043(11) 0.33112(10) 0.0187(4) Uani 1 1 d . . . . .
N11 N 0.36370(14) 0.30529(11) 0.48495(10) 0.0340(4) Uani 1 1 d . . . . .
C22 C 0.68846(13) 0.05535(12) 0.20295(11) 0.0217(4) Uani 1 1 d . . . . .
C25 C 0.74106(13) 0.19715(12) 0.39898(10) 0.0210(4) Uani 1 1 d . . . . .
C70 C 0.85835(13) 0.77470(12) 0.39227(10) 0.0209(4) Uani 1 1 d . . . . .
C60 C 0.95872(13) 1.03637(12) 0.36834(10) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.39919(14) 0.01832(12) 0.40608(10) 0.0222(4) Uani 1 1 d . . . . .
H40 H 0.4620 0.0452 0.4080 0.027 Uiso 1 1 calc R . . . .
C34 C 0.35459(12) -0.02990(11) 0.26974(10) 0.0173(3) Uani 1 1 d . . . . .
C62 C 1.00968(13) 0.99805(12) 0.26573(10) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.40484(13) 0.26044(12) 0.20700(10) 0.0213(4) Uani 1 1 d . . . . .
C63 C 1.05268(13) 0.99962(11) 0.20553(10) 0.0197(4) Uani 1 1 d . . . . .
C72 C 0.95000(13) 0.69846(11) 0.32256(10) 0.0187(4) Uani 1 1 d . . . . .
C83 C 0.70076(13) 0.55284(13) 0.15359(10) 0.0226(4) Uani 1 1 d . . . . .
H83 H 0.6924 0.6041 0.1930 0.027 Uiso 1 1 calc R . . . .
C61 C 1.02195(13) 1.06726(12) 0.33522(10) 0.0220(4) Uani 1 1 d . . . . .
H61 H 1.0649 1.1237 0.3554 0.026 Uiso 1 1 calc R . . . .
C73 C 1.00977(13) 0.63372(12) 0.28682(10) 0.0208(4) Uani 1 1 d . . . . .
C50 C 0.65089(13) 0.85447(12) 0.24228(11) 0.0229(4) Uani 1 1 d . . . . .
C47 C 0.54956(13) 0.36533(11) 0.40832(10) 0.0196(4) Uani 1 1 d . . . . .
C32 C 0.36282(13) -0.08241(11) 0.15393(10) 0.0204(4) Uani 1 1 d . . . . .
C71 C 0.90886(13) 0.70296(12) 0.38078(10) 0.0215(4) Uani 1 1 d . . . . .
H71 H 0.9146 0.6644 0.4071 0.026 Uiso 1 1 calc R . . . .
C53 C 0.68335(13) 0.70928(13) 0.06284(11) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.70526(13) 0.14024(11) 0.32048(10) 0.0184(4) Uani 1 1 d . . . . .
C52 C 0.68550(13) 0.77057(12) 0.13819(11) 0.0214(4) Uani 1 1 d . . . . .
C51 C 0.60945(13) 0.80315(13) 0.16915(11) 0.0248(4) Uani 1 1 d . . . . .
H51 H 0.5429 0.7921 0.1448 0.030 Uiso 1 1 calc R . . . .
C36 C 0.23859(14) -0.06151(12) 0.33763(11) 0.0247(4) Uani 1 1 d . . . . .
H36 H 0.1912 -0.0890 0.2925 0.030 Uiso 1 1 calc R . . . .
C48 C 0.47755(14) 0.32908(12) 0.43692(10) 0.0217(4) Uani 1 1 d . . . . .
C45 C 0.69308(14) 0.52294(12) 0.36573(10) 0.0229(4) Uani 1 1 d . . . . .
H45 H 0.6982 0.5849 0.3970 0.027 Uiso 1 1 calc R . . . .
C68 C 1.14577(13) 1.04785(12) 0.22007(11) 0.0240(4) Uani 1 1 d . . . . .
H68 H 1.1825 1.0786 0.2692 0.029 Uiso 1 1 calc R . . . .
C30 C 0.82726(14) 0.25930(13) 0.42403(12) 0.0286(4) Uani 1 1 d . . . . .
H30 H 0.8635 0.2636 0.3904 0.034 Uiso 1 1 calc R . . . .
C64 C 0.99940(14) 0.95625(12) 0.13295(11) 0.0243(4) Uani 1 1 d . . . . .
H64 H 0.9358 0.9241 0.1223 0.029 Uiso 1 1 calc R . . . .
C23 C 0.75693(13) 0.09887(12) 0.26838(11) 0.0221(4) Uani 1 1 d . . . . .
H23 H 0.8250 0.1005 0.2765 0.027 Uiso 1 1 calc R . . . .
C21 C 0.70326(15) 0.00048(14) 0.12931(11) 0.0298(4) Uani 1 1 d . . . . .
H21A H 0.6675 -0.0615 0.1117 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.7724 -0.0015 0.1331 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.6795 0.0285 0.0949 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.60957(14) 0.63397(13) 0.02569(11) 0.0285(4) Uani 1 1 d . . . . .
H54 H 0.5569 0.6268 0.0465 0.034 Uiso 1 1 calc R . . . .
C12 C 0.45984(14) 0.17532(13) 0.11424(10) 0.0245(4) Uani 1 1 d . . . . .
C15 C 0.36552(14) 0.33166(12) 0.25898(11) 0.0249(4) Uani 1 1 d . . . . .
C59 C 0.94057(15) 1.08096(13) 0.44262(11) 0.0265(4) Uani 1 1 d . . . . .
H59A H 0.8722 1.0875 0.4376 0.040 Uiso 1 1 calc GR . . . .
H59B H 0.9813 1.1411 0.4680 0.040 Uiso 1 1 calc GR . . . .
H59C H 0.9563 1.0434 0.4709 0.040 Uiso 1 1 calc GR . . . .
C44 C 0.73552(14) 0.49771(13) 0.30729(11) 0.0251(4) Uani 1 1 d . . . . .
H44 H 0.7695 0.5437 0.2974 0.030 Uiso 1 1 calc R . . . .
C80 C 0.72390(14) 0.39844(12) 0.03440(11) 0.0260(4) Uani 1 1 d . . . . .
H80 H 0.7312 0.3474 -0.0057 0.031 Uiso 1 1 calc R . . . .
C42 C 0.68051(14) 0.33612(12) 0.27313(10) 0.0225(4) Uani 1 1 d . . . . .
H42 H 0.6774 0.2742 0.2427 0.027 Uiso 1 1 calc R . . . .
C13 C 0.42407(15) 0.25536(13) 0.14064(11) 0.0267(4) Uani 1 1 d . . . . .
H13 H 0.4145 0.2980 0.1184 0.032 Uiso 1 1 calc R . . . .
C65 C 1.03851(15) 0.95962(13) 0.07619(11) 0.0291(4) Uani 1 1 d . . . . .
H65 H 1.0018 0.9296 0.0270 0.035 Uiso 1 1 calc R . . . .
C31 C 0.34678(15) -0.13511(13) 0.07356(10) 0.0290(4) Uani 1 1 d . . . . .
H31A H 0.3347 -0.0944 0.0477 0.044 Uiso 1 1 calc GR . . . .
H31B H 0.2907 -0.1837 0.0567 0.044 Uiso 1 1 calc GR . . . .
H31C H 0.4044 -0.1617 0.0636 0.044 Uiso 1 1 calc GR . . . .
C81 C 0.64733(14) 0.39625(13) 0.06658(12) 0.0286(4) Uani 1 1 d . . . . .
H81 H 0.6010 0.3421 0.0483 0.034 Uiso 1 1 calc R . . . .
C74 C 1.08839(14) 0.66165(13) 0.26365(10) 0.0247(4) Uani 1 1 d . . . . .
H74 H 1.1049 0.7238 0.2716 0.030 Uiso 1 1 calc R . . . .
C26 C 0.68948(15) 0.19124(14) 0.44910(11) 0.0286(4) Uani 1 1 d . . . . .
H26 H 0.6312 0.1486 0.4329 0.034 Uiso 1 1 calc R . . . .
C43 C 0.73000(14) 0.40573(13) 0.26175(11) 0.0252(4) Uani 1 1 d . . . . .
H43 H 0.7609 0.3913 0.2224 0.030 Uiso 1 1 calc R . . . .
C58 C 0.75739(14) 0.72060(14) 0.02944(11) 0.0269(4) Uani 1 1 d . . . . .
H58 H 0.8066 0.7728 0.0531 0.032 Uiso 1 1 calc R . . . .
C39 C 0.37617(16) 0.01944(13) 0.47018(11) 0.0276(4) Uani 1 1 d . . . . .
H39 H 0.4230 0.0476 0.5156 0.033 Uiso 1 1 calc R . . . .
C69 C 0.80090(15) 0.81139(13) 0.44798(11) 0.0271(4) Uani 1 1 d . . . . .
H69A H 0.8327 0.8728 0.4822 0.041 Uiso 1 1 calc GR . . . .
H69B H 0.7970 0.7717 0.4749 0.041 Uiso 1 1 calc GR . . . .
H69C H 0.7355 0.8136 0.4232 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.61265(16) 0.56972(14) -0.04132(12) 0.0343(5) Uani 1 1 d . . . . .
H55 H 0.5628 0.5180 -0.0656 0.041 Uiso 1 1 calc R . . . .
C82 C 0.63623(14) 0.47198(13) 0.12558(11) 0.0270(4) Uani 1 1 d . . . . .
H82 H 0.5832 0.4675 0.1467 0.032 Uiso 1 1 calc R . . . .
C16 C 0.29987(15) 0.30829(14) 0.29482(12) 0.0314(5) Uani 1 1 d . . . . .
H16 H 0.2792 0.2461 0.2852 0.038 Uiso 1 1 calc R . . . .
C78 C 0.98815(16) 0.54233(13) 0.27613(12) 0.0306(5) Uani 1 1 d . . . . .
H78 H 0.9358 0.5230 0.2927 0.037 Uiso 1 1 calc R . . . .
C49 C 0.60361(15) 0.90519(13) 0.30115(12) 0.0298(5) Uani 1 1 d . . . . .
H49A H 0.6111 0.8790 0.3384 0.045 Uiso 1 1 calc GR . . . .
H49B H 0.5346 0.9004 0.2799 0.045 Uiso 1 1 calc GR . . . .
H49C H 0.6342 0.9693 0.3237 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.28474(16) -0.02065(13) 0.46768(12) 0.0308(5) Uani 1 1 d . . . . .
H38 H 0.2693 -0.0205 0.5113 0.037 Uiso 1 1 calc R . . . .
C57 C 0.75992(15) 0.65650(15) -0.03796(12) 0.0331(5) Uani 1 1 d . . . . .
H57 H 0.8109 0.6648 -0.0600 0.040 Uiso 1 1 calc R . . . .
C67 C 1.18461(14) 1.05087(13) 0.16308(12) 0.0280(4) Uani 1 1 d . . . . .
H67 H 1.2480 1.0832 0.1733 0.034 Uiso 1 1 calc R . . . .
C20 C 0.39414(16) 0.42306(13) 0.27294(12) 0.0326(5) Uani 1 1 d . . . . .
H20 H 0.4382 0.4398 0.2485 0.039 Uiso 1 1 calc R . . . .
C66 C 1.13129(16) 1.00689(14) 0.09139(12) 0.0307(5) Uani 1 1 d . . . . .
H66 H 1.1582 1.0090 0.0525 0.037 Uiso 1 1 calc R . . . .
C37 C 0.21605(15) -0.06086(14) 0.40148(12) 0.0304(5) Uani 1 1 d . . . . .
H37 H 0.1535 -0.0880 0.3998 0.036 Uiso 1 1 calc R . . . .
C75 C 1.14235(15) 0.59852(15) 0.22899(11) 0.0330(5) Uani 1 1 d . . . . .
H75 H 1.1951 0.6176 0.2127 0.040 Uiso 1 1 calc R . . . .
C17 C 0.26481(17) 0.37564(16) 0.34449(13) 0.0415(6) Uani 1 1 d . . . . .
H17 H 0.2204 0.3594 0.3688 0.050 Uiso 1 1 calc R . . . .
C29 C 0.86026(16) 0.31480(14) 0.49761(12) 0.0358(5) Uani 1 1 d . . . . .
H29 H 0.9192 0.3567 0.5142 0.043 Uiso 1 1 calc R . . . .
C56 C 0.68795(16) 0.58016(14) -0.07328(12) 0.0344(5) Uani 1 1 d . . . . .
H56 H 0.6903 0.5355 -0.1189 0.041 Uiso 1 1 calc R . . . .
C77 C 1.04233(18) 0.47935(15) 0.24158(14) 0.0408(6) Uani 1 1 d . . . . .
H77 H 1.0267 0.4172 0.2341 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4941(2) 0.13625(15) 0.04606(12) 0.0395(6) Uani 1 1 d . . . . .
H11A H 0.5647 0.1410 0.0587 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.4761 0.1700 0.0149 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.4642 0.0722 0.0197 0.059 Uiso 1 1 calc GR . . . .
C101 C 1.08809(18) 0.46830(17) 0.50184(14) 0.0448(6) Uani 1 1 d . . . . .
H101 H 1.1483 0.4470 0.5034 0.054 Uiso 1 1 calc R . . . .
C18 C 0.29419(19) 0.46618(16) 0.35872(14) 0.0465(6) Uani 1 1 d . . . . .
H18 H 0.2705 0.5120 0.3932 0.056 Uiso 1 1 calc R . . . .
C27 C 0.72269(17) 0.24746(16) 0.52284(12) 0.0379(5) Uani 1 1 d . . . . .
H27 H 0.6869 0.2433 0.5567 0.046 Uiso 1 1 calc R . . . .
C99 C 0.93315(18) 0.47601(16) 0.43409(14) 0.0436(6) Uani 1 1 d . . . . .
H99 H 0.8872 0.4596 0.3887 0.052 Uiso 1 1 calc R . . . .
C19 C 0.35790(18) 0.49013(15) 0.32296(14) 0.0431(6) Uani 1 1 d . . . . .
H19 H 0.3772 0.5524 0.3324 0.052 Uiso 1 1 calc R . . . .
B1 B 0.49731(14) 0.04541(13) 0.16323(11) 0.0174(4) Uani 1 1 d . . . . .
H1 H 0.4993 0.0050 0.1127 0.021 Uiso 1 1 calc R . . . .
C100 C 1.02074(19) 0.44388(17) 0.43544(14) 0.0449(6) Uani 1 1 d . . . . .
H100 H 1.0344 0.4055 0.3913 0.054 Uiso 1 1 calc R . . . .
C76 C 1.11936(17) 0.50787(16) 0.21816(13) 0.0403(6) Uani 1 1 d . . . . .
H76 H 1.1566 0.4651 0.1946 0.048 Uiso 1 1 calc R . . . .
C28 C 0.80782(17) 0.30943(15) 0.54687(12) 0.0388(5) Uani 1 1 d . . . . .
H28 H 0.8301 0.3482 0.5971 0.047 Uiso 1 1 calc R . . . .
B2 B 0.82750(15) 0.89132(13) 0.32767(12) 0.0203(4) Uani 1 1 d . . . . .
H2 H 0.7998 0.9271 0.3689 0.024 Uiso 1 1 calc R . . . .
C98 C 0.5322(3) 0.3495(3) 0.7789(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H98 H 0.5287 0.3806 0.8280 0.043 Uiso 0.612(6) 1 calc R . P A 1
C92 C 0.8544(2) 1.2428(2) 0.12738(18) 0.0617(8) Uani 1 1 d . U . . .
H92 H 0.7872 1.2457 0.1198 0.074 Uiso 1 1 calc R . . . .
C91 C 0.9029(2) 1.2543(2) 0.08021(16) 0.0551(7) Uani 1 1 d . U . . .
H91 H 0.8700 1.2666 0.0400 0.066 Uiso 1 1 calc R . . . .
C90 C 0.9986(2) 1.2485(2) 0.08917(17) 0.0635(8) Uani 1 1 d . U . . .
H90 H 1.0316 1.2559 0.0547 0.076 Uiso 1 1 calc R . . . .
C95 C 0.5332(4) 0.2494(3) 0.6337(2) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H95 H 0.5313 0.2139 0.5841 0.043 Uiso 0.612(6) 1 calc R . P A 1
C96 C 0.6047(3) 0.2450(3) 0.6907(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H96 H 0.6531 0.2083 0.6804 0.043 Uiso 0.612(6) 1 calc R . P A 1
C94 C 0.4651(3) 0.3066(3) 0.6510(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H94 H 0.4171 0.3107 0.6130 0.043 Uiso 0.612(6) 1 calc R . P A 1
C97 C 0.6028(3) 0.2968(3) 0.7639(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H97 H 0.6507 0.2951 0.8031 0.043 Uiso 0.612(6) 1 calc R . P A 1
C93 C 0.4675(3) 0.3570(3) 0.7231(3) 0.0360(7) Uani 0.612(6) 1 d D U P A 1
H93 H 0.4230 0.3979 0.7340 0.043 Uiso 0.612(6) 1 calc R . P A 1
C89 C 1.0474(3) 1.2324(2) 0.1464(2) 0.0820(11) Uani 1 1 d . U . . .
H89 H 1.1143 1.2286 0.1521 0.098 Uiso 1 1 calc R . . . .
C87 C 0.9010(4) 1.2268(2) 0.1867(2) 0.0834(11) Uani 1 1 d . U . . .
H87 H 0.8667 1.2194 0.2205 0.100 Uiso 1 1 calc R . . . .
C88 C 0.9997(4) 1.2215(2) 0.1967(2) 0.0975(14) Uani 1 1 d . U . . .
H88 H 1.0335 1.2106 0.2374 0.117 Uiso 1 1 calc R . . . .
C93A C 0.4580(5) 0.3241(4) 0.6934(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H93A H 0.3974 0.3429 0.6827 0.048 Uiso 0.388(6) 1 calc R . P A 2
C98A C 0.5101(6) 0.3543(5) 0.7622(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H98A H 0.4889 0.3998 0.7987 0.048 Uiso 0.388(6) 1 calc R . P A 2
C97A C 0.5897(6) 0.3243(4) 0.7822(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H97A H 0.6221 0.3451 0.8324 0.048 Uiso 0.388(6) 1 calc R . P A 2
C96A C 0.6259(5) 0.2621(4) 0.7296(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H96A H 0.6832 0.2402 0.7436 0.048 Uiso 0.388(6) 1 calc R . P A 2
C94A C 0.4919(6) 0.2647(5) 0.6369(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H94A H 0.4581 0.2471 0.5873 0.048 Uiso 0.388(6) 1 calc R . P A 2
C95A C 0.5775(6) 0.2316(4) 0.6551(4) 0.0404(11) Uani 0.388(6) 1 d D . P A 2
H95A H 0.6018 0.1898 0.6182 0.048 Uiso 0.388(6) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N6 89.29(6) . . ?
N1 Zn1 N7 87.10(6) . . ?
N4 Zn1 N1 99.35(6) . . ?
N4 Zn1 N6 85.34(5) . . ?
N4 Zn1 N7 85.01(6) . . ?
N6 Zn1 N7 169.01(5) . . ?
N9 Zn1 N1 116.27(6) . . ?
N9 Zn1 N4 139.31(6) . . ?
N9 Zn1 N6 112.69(6) . . ?
N9 Zn1 N7 78.17(6) . . ?
N21 Zn2 N18 106.95(6) . . ?
N21 Zn2 N14 120.71(6) . . ?
N21 Zn2 N16 139.26(6) . . ?
N21 Zn2 N19 77.14(5) . . ?
N18 Zn2 N19 172.41(6) . . ?
N14 Zn2 N18 91.08(6) . . ?
N14 Zn2 N16 97.67(6) . . ?
N14 Zn2 N19 92.20(6) . . ?
N16 Zn2 N18 83.69(6) . . ?
N16 Zn2 N19 89.09(6) . . ?
N22 N21 Zn2 136.66(11) . . ?
C86 N21 Zn2 117.29(11) . . ?
C86 N21 N22 105.40(14) . . ?
N4 N3 B1 118.32(13) . . ?
C22 N3 N4 109.09(15) . . ?
C22 N3 B1 132.35(15) . . ?
C79 N20 H20A 126.9 . . ?
C85 N20 H20A 126.9 . . ?
C85 N20 C79 106.22(14) . . ?
N2 N1 Zn1 111.22(11) . . ?
C14 N1 Zn1 132.98(12) . . ?
C14 N1 N2 106.85(14) . . ?
N3 N4 Zn1 115.04(11) . . ?
C24 N4 Zn1 136.27(12) . . ?
C24 N4 N3 107.61(14) . . ?
N6 N5 B1 122.22(13) . . ?
C32 N5 N6 109.43(14) . . ?
C32 N5 B1 128.34(15) . . ?
C46 N8 H8 126.9 . . ?
C47 N8 H8 126.9 . . ?
C47 N8 C46 106.12(14) . . ?
N14 N13 B2 118.72(14) . . ?
C70 N13 N14 109.70(14) . . ?
C70 N13 B2 131.55(15) . . ?
N17 N18 Zn2 108.44(10) . . ?
C62 N18 Zn2 140.43(12) . . ?
C62 N18 N17 106.44(14) . . ?
N1 N2 B1 119.21(14) . . ?
C12 N2 N1 109.42(14) . . ?
C12 N2 B1 131.30(15) . . ?
N16 N15 B2 120.48(14) . . ?
C50 N15 N16 109.25(15) . . ?
C50 N15 B2 130.00(15) . . ?
N13 N14 Zn2 114.10(11) . . ?
C72 N14 Zn2 133.99(12) . . ?
C72 N14 N13 106.80(14) . . ?
N5 N6 Zn1 109.04(10) . . ?
C34 N6 Zn1 141.69(12) . . ?
C34 N6 N5 106.43(13) . . ?
C86 N24 N23 104.63(14) . . ?
N18 N17 B2 120.90(14) . . ?
C60 N17 N18 110.18(14) . . ?
C60 N17 B2 128.82(15) . . ?
N10 N9 Zn1 137.16(12) . . ?
C48 N9 Zn1 115.53(12) . . ?
C48 N9 N10 105.78(14) . . ?
N15 N16 Zn2 114.01(11) . . ?
C52 N16 Zn2 138.10(13) . . ?
C52 N16 N15 107.35(14) . . ?
C84 N19 Zn2 144.74(12) . . ?
C85 N19 Zn2 109.90(11) . . ?
C85 N19 C84 104.83(14) . . ?
C41 N7 Zn1 142.09(12) . . ?
C47 N7 Zn1 110.37(12) . . ?
C47 N7 C41 105.39(14) . . ?
N23 N22 N21 108.66(14) . . ?
N22 N23 N24 109.61(14) . . ?
C48 N12 N11 104.83(15) . . ?
N21 C86 C85 117.67(15) . . ?
N24 C86 N21 111.69(15) . . ?
N24 C86 C85 130.49(16) . . ?
N8 C46 C41 106.03(15) . . ?
N8 C46 C45 131.52(16) . . ?
C45 C46 C41 122.39(17) . . ?
N20 C79 C84 105.95(15) . . ?
N20 C79 C80 131.74(17) . . ?
C80 C79 C84 122.29(16) . . ?
N11 N10 N9 107.93(15) . . ?
N19 C84 C79 109.09(15) . . ?
N19 C84 C83 130.66(16) . . ?
C83 C84 C79 120.25(16) . . ?
C40 C35 C34 122.06(16) . . ?
C40 C35 C36 118.84(17) . . ?
C36 C35 C34 118.96(17) . . ?
C34 C33 H33 127.1 . . ?
C32 C33 H33 127.1 . . ?
C32 C33 C34 105.86(15) . . ?
N20 C85 C86 128.42(16) . . ?
N19 C85 N20 113.90(15) . . ?
N19 C85 C86 117.68(15) . . ?
N7 C41 C46 108.77(15) . . ?
N7 C41 C42 130.75(16) . . ?
C42 C41 C46 120.42(16) . . ?
N10 N11 N12 110.19(15) . . ?
N3 C22 C23 108.16(16) . . ?
N3 C22 C21 123.24(17) . . ?
C23 C22 C21 128.59(17) . . ?
C30 C25 C24 120.06(17) . . ?
C26 C25 C24 121.02(17) . . ?
C26 C25 C30 118.92(18) . . ?
N13 C70 C71 107.75(16) . . ?
N13 C70 C69 122.64(16) . . ?
C71 C70 C69 129.61(17) . . ?
N17 C60 C61 107.64(16) . . ?
N17 C60 C59 122.45(17) . . ?
C61 C60 C59 129.91(17) . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.55(18) . . ?
C39 C40 H40 119.7 . . ?
N6 C34 C35 123.78(15) . . ?
N6 C34 C33 109.95(16) . . ?
C33 C34 C35 126.22(16) . . ?
N18 C62 C63 121.83(16) . . ?
N18 C62 C61 109.69(16) . . ?
C61 C62 C63 128.29(16) . . ?
N1 C14 C15 120.89(17) . . ?
N1 C14 C13 109.92(16) . . ?
C13 C14 C15 129.20(17) . . ?
C68 C63 C62 120.79(17) . . ?
C64 C63 C62 120.38(16) . . ?
C64 C63 C68 118.77(17) . . ?
N14 C72 C73 121.19(16) . . ?
N14 C72 C71 109.58(15) . . ?
C71 C72 C73 129.22(17) . . ?
C84 C83 H83 121.2 . . ?
C82 C83 C84 117.65(17) . . ?
C82 C83 H83 121.2 . . ?
C60 C61 C62 105.99(16) . . ?
C60 C61 H61 127.0 . . ?
C62 C61 H61 127.0 . . ?
C74 C73 C72 121.57(17) . . ?
C78 C73 C72 119.46(17) . . ?
C78 C73 C74 118.98(17) . . ?
N15 C50 C51 107.99(16) . . ?
N15 C50 C49 122.96(18) . . ?
C51 C50 C49 129.04(18) . . ?
N8 C47 C48 128.78(16) . . ?
N7 C47 N8 113.65(16) . . ?
N7 C47 C48 117.27(15) . . ?
N5 C32 C33 108.32(16) . . ?
N5 C32 C31 123.64(16) . . ?
C33 C32 C31 128.01(17) . . ?
C70 C71 C72 106.18(16) . . ?
C70 C71 H71 126.9 . . ?
C72 C71 H71 126.9 . . ?
C54 C53 C52 119.56(18) . . ?
C58 C53 C52 121.60(17) . . ?
C58 C53 C54 118.66(19) . . ?
N4 C24 C25 120.96(16) . . ?
N4 C24 C23 109.33(16) . . ?
C23 C24 C25 129.70(17) . . ?
N16 C52 C53 120.64(16) . . ?
N16 C52 C51 109.34(17) . . ?
C51 C52 C53 129.96(17) . . ?
C50 C51 C52 106.07(17) . . ?
C50 C51 H51 127.0 . . ?
C52 C51 H51 127.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.51(19) . . ?
C37 C36 H36 119.7 . . ?
N9 C48 C47 118.18(15) . . ?
N12 C48 N9 111.26(16) . . ?
N12 C48 C47 130.18(16) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 C46 116.34(17) . . ?
C44 C45 H45 121.8 . . ?
C63 C68 H68 119.8 . . ?
C67 C68 C63 120.35(19) . . ?
C67 C68 H68 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.64(18) . . ?
C65 C64 H64 119.7 . . ?
C22 C23 C24 105.80(16) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 H23 127.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
N2 C12 C13 108.25(17) . . ?
N2 C12 C11 122.82(17) . . ?
C13 C12 C11 128.92(18) . . ?
C16 C15 C14 120.56(17) . . ?
C20 C15 C14 120.15(19) . . ?
C20 C15 C16 119.28(18) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C45 C44 H44 119.0 . . ?
C45 C44 C43 122.00(17) . . ?
C43 C44 H44 119.0 . . ?
C79 C80 H80 121.7 . . ?
C81 C80 C79 116.52(17) . . ?
C81 C80 H80 121.7 . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.44(17) . . ?
C43 C42 H42 121.3 . . ?
C14 C13 H13 127.2 . . ?
C12 C13 C14 105.56(17) . . ?
C12 C13 H13 127.2 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C81 H81 119.1 . . ?
C80 C81 C82 121.77(18) . . ?
C82 C81 H81 119.1 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.11(19) . . ?
C75 C74 H74 119.9 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.38(19) . . ?
C27 C26 H26 119.8 . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.38(18) . . ?
C42 C43 H43 119.3 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.76(19) . . ?
C57 C58 H58 119.6 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.02(19) . . ?
C38 C39 H39 120.0 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.55(19) . . ?
C56 C55 H55 119.7 . . ?
C83 C82 C81 121.48(17) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C73 C78 H78 119.6 . . ?
C77 C78 C73 120.8(2) . . ?
C77 C78 H78 119.6 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 119.98(18) . . ?
C37 C38 H38 120.0 . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.1(2) . . ?
C56 C57 H57 120.0 . . ?
C68 C67 H67 119.9 . . ?
C66 C67 C68 120.24(18) . . ?
C66 C67 H67 119.9 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.9(2) . . ?
C19 C20 H20 120.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.04(19) . . ?
C67 C66 H66 120.0 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.11(19) . . ?
C38 C37 H37 119.9 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(2) . . ?
C76 C75 H75 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C55 C56 C57 119.5(2) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C78 C77 H77 120.2 . . ?
C76 C77 C78 119.6(2) . . ?
C76 C77 H77 120.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C99 C101 H101 120.2 2_766 . ?
C99 C101 C100 119.6(2) 2_766 . ?
C100 C101 H101 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C101 C99 H99 119.5 2_766 . ?
C101 C99 C100 120.9(2) 2_766 . ?
C100 C99 H99 119.5 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
N3 B1 N2 109.43(14) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N3 109.35(14) . . ?
N5 B1 N2 108.33(14) . . ?
N5 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
C101 C100 C99 119.5(3) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.36(19) . . ?
C77 C76 H76 119.8 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
N13 B2 N15 109.56(14) . . ?
N13 B2 H2 110.0 . . ?
N15 B2 H2 110.0 . . ?
N17 B2 N13 107.87(15) . . ?
N17 B2 N15 109.24(15) . . ?
N17 B2 H2 110.0 . . ?
C97 C98 H98 120.1 . . ?
C93 C98 H98 120.1 . . ?
C93 C98 C97 119.8(4) . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C87 120.5(3) . . ?
C87 C92 H92 119.7 . . ?
C92 C91 H91 119.6 . . ?
C92 C91 C90 120.7(3) . . ?
C90 C91 H91 119.6 . . ?
C91 C90 H90 119.6 . . ?
C89 C90 C91 120.8(3) . . ?
C89 C90 H90 119.6 . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C94 C95 C96 119.2(4) . . ?
C95 C96 H96 120.8 . . ?
C95 C96 C97 118.5(4) . . ?
C97 C96 H96 120.8 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.1(4) . . ?
C93 C94 H94 120.0 . . ?
C98 C97 C96 120.7(4) . . ?
C98 C97 H97 119.7 . . ?
C96 C97 H97 119.7 . . ?
C98 C93 C94 121.6(4) . . ?
C98 C93 H93 119.2 . . ?
C94 C93 H93 119.2 . . ?
C90 C89 H89 120.1 . . ?
C90 C89 C88 119.9(3) . . ?
C88 C89 H89 120.1 . . ?
C92 C87 H87 120.4 . . ?
C92 C87 C88 119.1(3) . . ?
C88 C87 H87 120.4 . . ?
C89 C88 C87 118.9(3) . . ?
C89 C88 H88 120.6 . . ?
C87 C88 H88 120.6 . . ?
C98A C93A H93A 119.9 . . ?
C98A C93A C94A 120.2(7) . . ?
C94A C93A H93A 119.9 . . ?
C93A C98A H98A 118.4 . . ?
C97A C98A C93A 123.3(8) . . ?
C97A C98A H98A 118.4 . . ?
C98A C97A H97A 120.1 . . ?
C98A C97A C96A 119.7(7) . . ?
C96A C97A H97A 120.1 . . ?
C97A C96A H96A 120.1 . . ?
C97A C96A C95A 119.8(7) . . ?
C95A C96A H96A 120.1 . . ?
C93A C94A H94A 120.7 . . ?
C93A C94A C95A 118.6(6) . . ?
C95A C94A H94A 120.7 . . ?
C96A C95A H95A 121.0 . . ?
C94A C95A C96A 118.1(6) . . ?
C94A C95A H95A 121.0 . . ?
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 2.0649(16) . ?
Zn1 N4 2.0607(15) . ?
Zn1 N6 2.1311(14) . ?
Zn1 N9 2.0274(15) . ?
Zn1 N7 2.2325(15) . ?
Zn2 N21 2.0318(15) . ?
Zn2 N18 2.1973(15) . ?
Zn2 N14 2.0410(16) . ?
Zn2 N16 2.0477(15) . ?
Zn2 N19 2.2769(15) . ?
N21 N22 1.353(2) . ?
N21 C86 1.344(2) . ?
N3 N4 1.372(2) . ?
N3 C22 1.360(2) . ?
N3 B1 1.553(3) . ?
N20 H20A 0.8800 . ?
N20 C79 1.382(2) . ?
N20 C85 1.352(2) . ?
N1 N2 1.373(2) . ?
N1 C14 1.344(2) . ?
N4 C24 1.338(2) . ?
N5 N6 1.383(2) . ?
N5 C32 1.356(2) . ?
N5 B1 1.548(2) . ?
N8 H8 0.8800 . ?
N8 C46 1.385(2) . ?
N8 C47 1.357(2) . ?
N13 N14 1.3746(19) . ?
N13 C70 1.359(2) . ?
N13 B2 1.556(2) . ?
N18 N17 1.376(2) . ?
N18 C62 1.349(2) . ?
N2 C12 1.356(2) . ?
N2 B1 1.561(2) . ?
N15 N16 1.377(2) . ?
N15 C50 1.359(2) . ?
N15 B2 1.559(3) . ?
N14 C72 1.346(2) . ?
N6 C34 1.346(2) . ?
N24 N23 1.372(2) . ?
N24 C86 1.318(2) . ?
N17 C60 1.358(2) . ?
N17 B2 1.547(2) . ?
N9 N10 1.356(2) . ?
N9 C48 1.346(2) . ?
N16 C52 1.341(2) . ?
N19 C84 1.388(2) . ?
N19 C85 1.321(2) . ?
N7 C41 1.389(2) . ?
N7 C47 1.315(2) . ?
N22 N23 1.310(2) . ?
N12 N11 1.362(2) . ?
N12 C48 1.321(2) . ?
C86 C85 1.452(2) . ?
C46 C41 1.407(2) . ?
C46 C45 1.396(3) . ?
C79 C84 1.407(2) . ?
C79 C80 1.395(2) . ?
N10 N11 1.314(2) . ?
C84 C83 1.396(2) . ?
C35 C40 1.392(3) . ?
C35 C34 1.475(2) . ?
C35 C36 1.404(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.400(2) . ?
C33 C32 1.376(3) . ?
C41 C42 1.397(3) . ?
C22 C23 1.380(3) . ?
C22 C21 1.497(3) . ?
C25 C24 1.472(3) . ?
C25 C30 1.396(3) . ?
C25 C26 1.390(3) . ?
C70 C71 1.380(3) . ?
C70 C69 1.501(2) . ?
C60 C61 1.384(3) . ?
C60 C59 1.497(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.394(3) . ?
C62 C63 1.475(3) . ?
C62 C61 1.405(3) . ?
C14 C15 1.480(2) . ?
C14 C13 1.398(3) . ?
C63 C68 1.401(3) . ?
C63 C64 1.397(3) . ?
C72 C73 1.474(2) . ?
C72 C71 1.399(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.382(3) . ?
C61 H61 0.9500 . ?
C73 C74 1.399(3) . ?
C73 C78 1.397(3) . ?
C50 C51 1.381(3) . ?
C50 C49 1.497(3) . ?
C47 C48 1.452(3) . ?
C32 C31 1.495(3) . ?
C71 H71 0.9500 . ?
C53 C52 1.476(3) . ?
C53 C54 1.396(3) . ?
C53 C58 1.396(3) . ?
C24 C23 1.405(2) . ?
C52 C51 1.404(3) . ?
C51 H51 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(3) . ?
C23 H23 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.384(3) . ?
C12 C13 1.381(3) . ?
C12 C11 1.492(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.394(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.411(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C13 H13 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.389(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C81 H81 0.9500 . ?
C81 C82 1.405(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.391(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C43 H43 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.387(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.390(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.388(3) . ?
C82 H82 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C78 H78 0.9500 . ?
C78 C77 1.391(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.387(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.389(3) . ?
C67 H67 0.9500 . ?
C67 C66 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.398(3) . ?
C66 H66 0.9500 . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(3) . ?
C56 H56 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.387(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C101 H101 0.9500 . ?
C101 C99 1.389(4) 2_766 ?
C101 C100 1.390(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C99 C101 1.389(4) 2_766 ?
C99 H99 0.9500 . ?
C99 C100 1.391(4) . ?
C19 H19 0.9500 . ?
B1 H1 1.0000 . ?
C100 H100 0.9500 . ?
C76 H76 0.9500 . ?
C28 H28 0.9500 . ?
B2 H2 1.0000 . ?
C98 H98 0.9500 . ?
C98 C97 1.378(6) . ?
C98 C93 1.359(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.338(4) . ?
C92 C87 1.374(5) . ?
C91 H91 0.9500 . ?
C91 C90 1.360(4) . ?
C90 H90 0.9500 . ?
C90 C89 1.349(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.410(6) . ?
C95 C94 1.400(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.418(6) . ?
C94 H94 0.9500 . ?
C94 C93 1.379(6) . ?
C97 H97 0.9500 . ?
C93 H93 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.383(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.399(6) . ?
C88 H88 0.9500 . ?
C93A H93A 0.9500 . ?
C93A C98A 1.330(9) . ?
C93A C94A 1.396(10) . ?
C98A H98A 0.9500 . ?
C98A C97A 1.320(9) . ?
C97A H97A 0.9500 . ?
C97A C96A 1.387(9) . ?
C96A H96A 0.9500 . ?
C96A C95A 1.410(9) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.408(10) . ?
C95A H95A 0.9500 . ?
