#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558335.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_1558335
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         'C39 H36 B N9 O2 Zn, 1.5(C6 H6)'
_chemical_formula_sum            'C48 H45 B N9 O2 Zn'
_chemical_formula_weight         856.11
_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             2020-02-03
_audit_creation_method
;
Olex2 1.2-beta
(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                96.044(11)
_cell_angle_beta                 90.661(10)
_cell_angle_gamma                117.154(13)
_cell_formula_units_Z            4
_cell_length_a                   11.951(7)
_cell_length_b                   12.222(7)
_cell_length_c                   33.40(2)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.27
_cell_volume                     4307(4)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ 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  0.0983
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            61119
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.226
_diffrn_reflns_theta_max         24.226
_diffrn_reflns_theta_min         1.229
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.4894
_exptl_absorpt_correction_T_min  0.4414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0619 before and 0.0537 after correction. The Ratio of minimum to maximum transmission is 0.9012. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/pentane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.068
_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     1230
_refine_ls_number_reflns         13796
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0568
_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)+(0.0197P)²+5.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9145
_reflns_number_total             13796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_2a
_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_database_code               1558335
_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   0.982
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All B(H,H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N14A) = Uanis(N14)
Uanis(N15A) = Uanis(N15)
Uanis(C60A) = Uanis(C60)
Uanis(C61A) = Uanis(C61)
Uanis(C62) = Uanis(C62A)
Uanis(C63A) = Uanis(C63)
Uanis(C64A) = Uanis(C64)
3. Rigid body (RIGU) restrains
 C96A, C91A, H91A, C92A, H96A, C95A, H92A, C93A, H95A, C94A, H93A, H94A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C96, H96, C95, H91, C92, C94, H95, C93, H92, H94, H93
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C61, N14, N15, C62, C63, C64, C69, C68, C67, C66, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N14A, N15A, C63A, C62A, C61A, C60A, C64A, C69A, C68A, C67A, C66A, C65A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C91A)=Sof(H91A)=Sof(C96A)=Sof(H96A)=Sof(C95A)=Sof(H95A)=Sof(C94A)=
 Sof(H94A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(H93A)=1-FVAR(1)
 Sof(C96)=Sof(H96)=Sof(C91)=Sof(H91)=Sof(C94)=Sof(H94)=Sof(C93)=Sof(H93)=
 Sof(C95)=Sof(H95)=Sof(C92)=Sof(H92)=FVAR(1)
 Sof(H2B)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C61A)=Sof(N14A)=
 Sof(N15A)=Sof(C63A)=Sof(C62A)=Sof(H62A)=Sof(C64A)=Sof(C69A)=Sof(H69A)=
 Sof(C68A)=Sof(H68A)=Sof(C67A)=Sof(H67A)=Sof(C66A)=Sof(H66A)=Sof(C65A)=
 Sof(H65A)=1-FVAR(2)
 Sof(H2A)=Sof(N14)=Sof(N15)=Sof(C61)=Sof(C63)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C62)=Sof(H62)=Sof(C64)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=
 Sof(C67)=Sof(H67)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A), B2(H2B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N17(H17), C42(H42), C23(H23), C3(H3), C74(H74), C10(H10), C38(H38),
 C49(H49), C45(H45), C55(H55), C47(H47), C77(H77), C6(H6), C52(H52), C13(H13),
 C46(H46), C35(H35), C48(H48), C20(H20), C57(H57), C9(H9), C75(H75), C29(H29),
 C36(H36), C26(H26), C37(H37), C19(H19), C76(H76), C30(H30), C56(H56), C8(H8A),
 C7(H7), C81(H81), C59(H59), C80(H80), C16(H16), C28(H28), C87(H87), C83(H83),
 C27(H27), C79(H79), C58(H58), C18(H18), C17(H17A), C86(H86), C82(H82),
 C88(H88), C84(H84), C85(H85), C90(H90), C89(H89), C96(H96), C91(H91), C94(H94),
  C93(H93), C95(H95), C92(H92), C91A(H91A), C96A(H96A), C95A(H95A), C94A(H94A),
 C92A(H92A), C93A(H93A), C62(H62), C69(H69), C68(H68), C67(H67), C65(H65),
 C66(H66), C62A(H62A), C69A(H69A), C68A(H68A), C67A(H67A), C66A(H66A),
 C65A(H65A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C40(H40A,H40B,H40C), C1(H1A,H1B,
 H1C), C31(H31A,H31B,H31C), C50(H50A,H50B,H50C), C70(H70A,H70B,H70C), C60(H60A,
 H60B,H60C), C60A(H60D,H60E,H60F)
;
_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 -0.50264(4) 0.21716(4) 0.39696(2) 0.01979(13) Uani 1 1 d . . . . .
Zn2 Zn -0.24743(4) 0.21592(4) 0.10714(2) 0.02674(14) Uani 1 1 d . . . . .
O1 O -0.3624(2) 0.3302(2) 0.36604(8) 0.0225(7) Uani 1 1 d . . . . .
O3 O -0.3702(3) 0.2541(3) 0.13510(9) 0.0321(8) Uani 1 1 d . . . . .
O2 O -0.1828(3) 0.4511(3) 0.32131(9) 0.0388(8) Uani 1 1 d . . . . .
N11 N -0.0736(3) 0.2955(3) 0.08748(9) 0.0180(8) Uani 1 1 d . . . . .
N10 N -0.0600(3) 0.2376(3) 0.05178(9) 0.0192(8) Uani 1 1 d . . . . .
N8 N -0.5383(3) 0.1514(3) 0.27284(10) 0.0214(8) Uani 1 1 d . . . . .
H8 H -0.4976 0.1773 0.2512 0.026 Uiso 1 1 calc R . . . .
N7 N -0.5763(3) 0.1384(3) 0.33788(9) 0.0181(8) Uani 1 1 d . . . . .
N9 N -0.2899(3) 0.3475(3) 0.30122(10) 0.0228(8) Uani 1 1 d . . . . .
N6 N -0.5762(3) 0.0532(3) 0.42249(10) 0.0208(8) Uani 1 1 d . . . . .
N16 N -0.2003(3) 0.2013(3) 0.16731(10) 0.0192(8) Uani 1 1 d . . . . .
N1 N -0.6794(3) 0.2293(3) 0.45384(10) 0.0206(8) Uani 1 1 d . . . . .
N4 N -0.3896(3) 0.2937(3) 0.45320(10) 0.0219(8) Uani 1 1 d . . . . .
N3 N -0.4652(3) 0.2854(3) 0.48469(10) 0.0216(8) Uani 1 1 d . . . . .
N13 N -0.3146(3) 0.0532(3) 0.07144(10) 0.0203(8) Uani 1 1 d . . . . .
N12 N -0.2814(3) 0.0617(3) 0.03222(10) 0.0210(8) Uani 1 1 d . . . . .
N5 N -0.6136(3) 0.0625(3) 0.46095(10) 0.0209(8) Uani 1 1 d . . . . .
N2 N -0.6333(3) 0.2683(3) 0.41790(10) 0.0205(8) Uani 1 1 d . . . . .
N18 N -0.4597(3) 0.2473(3) 0.19679(10) 0.0283(9) Uani 1 1 d . . . . .
O4 O -0.5568(3) 0.2537(3) 0.17307(10) 0.0511(10) Uani 1 1 d . . . . .
N17 N -0.2524(3) 0.2196(3) 0.23068(10) 0.0271(9) Uani 1 1 d . . . . .
H17 H -0.2904 0.2352 0.2513 0.033 Uiso 1 1 calc R . . . .
C32 C -0.3725(4) 0.2992(4) 0.32777(12) 0.0199(10) Uani 1 1 d . . . . .
C4 C -0.7160(4) 0.2970(3) 0.40010(12) 0.0188(9) Uani 1 1 d . . . . .
C78 C -0.1246(4) 0.1731(4) 0.19257(13) 0.0238(10) Uani 1 1 d . . . . .
C33 C -0.4952(4) 0.1956(4) 0.31139(12) 0.0185(9) Uani 1 1 d . . . . .
C34 C -0.6599(4) 0.0566(4) 0.27382(13) 0.0232(10) Uani 1 1 d . . . . .
C14 C -0.2732(4) 0.3830(4) 0.46596(12) 0.0230(10) Uani 1 1 d . . . . .
C42 C 0.1280(4) 0.3404(4) 0.08253(12) 0.0221(10) Uani 1 1 d . . . . .
H42 H 0.2161 0.3743 0.0887 0.027 Uiso 1 1 calc R . . . .
C39 C -0.6823(4) 0.0497(4) 0.31474(12) 0.0208(10) Uani 1 1 d . . . . .
C43 C 0.0420(4) 0.3592(3) 0.10647(12) 0.0192(10) Uani 1 1 d . . . . .
C73 C -0.1582(4) 0.1835(4) 0.23224(13) 0.0266(10) Uani 1 1 d . . . . .
C23 C -0.6519(4) -0.1324(4) 0.44504(12) 0.0230(10) Uani 1 1 d . . . . .
H23 H -0.6776 -0.2179 0.4461 0.028 Uiso 1 1 calc R . . . .
C41 C 0.0624(4) 0.2644(4) 0.04855(12) 0.0201(10) Uani 1 1 d . . . . .
C54 C -0.4780(4) -0.0983(4) 0.10919(13) 0.0248(10) Uani 1 1 d . . . . .
C72 C -0.2746(4) 0.2261(4) 0.19151(12) 0.0208(10) Uani 1 1 d . . . . .
C5 C -0.6892(4) 0.3496(3) 0.36158(12) 0.0198(10) Uani 1 1 d . . . . .
C24 C -0.5984(4) -0.0649(4) 0.41291(12) 0.0236(10) Uani 1 1 d . . . . .
C2 C -0.7893(4) 0.2326(4) 0.45861(13) 0.0229(10) Uani 1 1 d . . . . .
C3 C -0.8157(4) 0.2749(4) 0.42479(13) 0.0270(10) Uani 1 1 d . . . . .
H3 H -0.8874 0.2867 0.4194 0.032 Uiso 1 1 calc R . . . .
C22 C -0.6599(4) -0.0497(4) 0.47480(12) 0.0224(10) Uani 1 1 d . . . . .
C71 C -0.3740(4) 0.2460(4) 0.17308(13) 0.0238(10) Uani 1 1 d . . . . .
C44 C 0.0639(4) 0.4388(4) 0.14473(12) 0.0204(10) Uani 1 1 d . . . . .
C15 C -0.1648(4) 0.4095(4) 0.44082(14) 0.0284(11) Uani 1 1 d . . . . .
C51 C -0.3660(4) -0.0391(4) 0.00853(13) 0.0322(11) Uani 1 1 d . . . . .
C12 C -0.3967(4) 0.3698(4) 0.51638(13) 0.0305(11) Uani 1 1 d . . . . .
C74 C -0.1027(4) 0.1562(4) 0.26403(13) 0.0321(11) Uani 1 1 d . . . . .
H74 H -0.1245 0.1644 0.2911 0.039 Uiso 1 1 calc R . . . .
C10 C -0.5655(4) 0.4278(4) 0.35380(12) 0.0238(10) Uani 1 1 d . . . . .
H10 H -0.4993 0.4479 0.3736 0.029 Uiso 1 1 calc R . . . .
C38 C -0.7975(4) -0.0357(4) 0.32643(13) 0.0271(11) Uani 1 1 d . . . . .
H38 H -0.8135 -0.0419 0.3541 0.033 Uiso 1 1 calc R . . . .
C49 C -0.0125(4) 0.4940(4) 0.15474(12) 0.0245(10) Uani 1 1 d . . . . .
H49 H -0.0806 0.4797 0.1365 0.029 Uiso 1 1 calc R . . . .
C45 C 0.1647(4) 0.4632(4) 0.17148(13) 0.0287(11) Uani 1 1 d . . . . .
H45 H 0.2191 0.4275 0.1650 0.034 Uiso 1 1 calc R . . . .
C25 C -0.5697(4) -0.1089(4) 0.37357(13) 0.0251(10) Uani 1 1 d . . . . .
C55 C -0.4071(4) -0.0717(4) 0.14507(13) 0.0264(10) Uani 1 1 d . . . . .
H55 H -0.3178 -0.0284 0.1455 0.032 Uiso 1 1 calc R . . . .
C53 C -0.4184(4) -0.0569(4) 0.07165(13) 0.0236(10) Uani 1 1 d . . . . .
C47 C 0.1088(4) 0.5929(4) 0.21721(13) 0.0311(11) Uani 1 1 d . . . . .
H47 H 0.1246 0.6454 0.2419 0.037 Uiso 1 1 calc R . . . .
C77 C -0.0340(4) 0.1349(4) 0.18313(14) 0.0287(11) Uani 1 1 d . . . . .
H77 H -0.0103 0.1285 0.1563 0.034 Uiso 1 1 calc R . . . .
C6 C -0.7838(4) 0.3244(4) 0.33237(13) 0.0301(11) Uani 1 1 d . . . . .
H6 H -0.8690 0.2710 0.3369 0.036 Uiso 1 1 calc R . . . .
C52 C -0.4534(4) -0.1152(4) 0.03259(13) 0.0384(13) Uani 1 1 d . . . . .
H52 H -0.5241 -0.1928 0.0240 0.046 Uiso 1 1 calc R . . . .
C21 C -0.7072(4) -0.0704(4) 0.51597(13) 0.0316(11) Uani 1 1 d . . . . .
H21A H -0.6381 -0.0199 0.5364 0.047 Uiso 1 1 calc GR . . . .
H21B H -0.7395 -0.1582 0.5193 0.047 Uiso 1 1 calc GR . . . .
H21C H -0.7750 -0.0469 0.5192 0.047 Uiso 1 1 calc GR . . . .
C13 C -0.2755(4) 0.4326(4) 0.50513(14) 0.0335(12) Uani 1 1 d . . . . .
H13 H -0.2062 0.4977 0.5211 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1864(4) 0.5390(4) 0.20743(13) 0.0322(11) Uani 1 1 d . . . . .
H46 H 0.2552 0.5543 0.2256 0.039 Uiso 1 1 calc R . . . .
C35 C -0.7510(4) -0.0198(4) 0.24324(14) 0.0316(11) Uani 1 1 d . . . . .
H35 H -0.7355 -0.0152 0.2155 0.038 Uiso 1 1 calc R . . . .
C48 C 0.0087(4) 0.5698(4) 0.19098(13) 0.0309(11) Uani 1 1 d . . . . .
H48 H -0.0456 0.6055 0.1976 0.037 Uiso 1 1 calc R . . . .
C20 C -0.1617(4) 0.3210(4) 0.41262(13) 0.0289(11) Uani 1 1 d . . . . .
H20 H -0.2304 0.2399 0.4093 0.035 Uiso 1 1 calc R . . . .
C57 C -0.5931(4) -0.1734(4) 0.18045(15) 0.0369(12) Uani 1 1 d . . . . .
H57 H -0.6325 -0.1962 0.2049 0.044 Uiso 1 1 calc R . . . .
C9 C -0.5377(4) 0.4767(4) 0.31765(13) 0.0293(11) Uani 1 1 d . . . . .
H9 H -0.4526 0.5279 0.3124 0.035 Uiso 1 1 calc R . . . .
C75 C -0.0142(4) 0.1164(4) 0.25400(14) 0.0335(12) Uani 1 1 d . . . . .
H75 H 0.0246 0.0949 0.2747 0.040 Uiso 1 1 calc R . . . .
C29 C -0.4372(5) -0.0818(4) 0.31761(14) 0.0384(12) Uani 1 1 d . . . . .
H29 H -0.3622 -0.0327 0.3053 0.046 Uiso 1 1 calc R . . . .
C36 C -0.8650(4) -0.1025(4) 0.25580(14) 0.0335(12) Uani 1 1 d . . . . .
H36 H -0.9305 -0.1556 0.2361 0.040 Uiso 1 1 calc R . . . .
C26 C -0.6540(4) -0.2241(4) 0.35342(14) 0.0374(12) Uani 1 1 d . . . . .
H26 H -0.7294 -0.2740 0.3654 0.045 Uiso 1 1 calc R . . . .
C37 C -0.8876(4) -0.1109(4) 0.29648(14) 0.0335(12) Uani 1 1 d . . . . .
H37 H -0.9673 -0.1702 0.3037 0.040 Uiso 1 1 calc R . . . .
C19 C -0.0604(4) 0.3473(5) 0.38884(15) 0.0380(12) Uani 1 1 d . . . . .
H19 H -0.0615 0.2849 0.3691 0.046 Uiso 1 1 calc R . . . .
C76 C 0.0198(4) 0.1071(4) 0.21452(14) 0.0341(12) Uani 1 1 d . . . . .
H76 H 0.0821 0.0806 0.2091 0.041 Uiso 1 1 calc R . . . .
C11 C -0.4532(5) 0.3835(4) 0.55491(13) 0.0430(13) Uani 1 1 d . . . . .
H11A H -0.5145 0.4140 0.5502 0.064 Uiso 1 1 calc GR . . . .
H11B H -0.3866 0.4426 0.5749 0.064 Uiso 1 1 calc GR . . . .
H11C H -0.4956 0.3029 0.5650 0.064 Uiso 1 1 calc GR . . . .
C30 C -0.4606(4) -0.0385(4) 0.35510(13) 0.0322(11) Uani 1 1 d . . . . .
H30 H -0.4013 0.0402 0.3683 0.039 Uiso 1 1 calc R . . . .
C56 C -0.4651(4) -0.1076(4) 0.18062(14) 0.0350(12) Uani 1 1 d . . . . .
H56 H -0.4151 -0.0862 0.2053 0.042 Uiso 1 1 calc R . . . .
C8 C -0.6335(5) 0.4512(4) 0.28915(14) 0.0409(13) Uani 1 1 d . . . . .
H8A H -0.6149 0.4857 0.2644 0.049 Uiso 1 1 calc R . . . .
C40 C 0.1065(4) 0.2144(4) 0.01262(13) 0.0321(11) Uani 1 1 d . . . . .
H40A H 0.0602 0.1237 0.0090 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.1969 0.2406 0.0169 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.0914 0.2461 -0.0115 0.048 Uiso 1 1 calc GR . . . .
C7 C -0.7558(5) 0.3758(4) 0.29678(14) 0.0412(13) Uani 1 1 d . . . . .
H7 H -0.8220 0.3589 0.2773 0.049 Uiso 1 1 calc R . . . .
C81 C -0.2427(4) 0.6626(5) 0.26798(15) 0.0391(13) Uani 1 1 d . . . . .
H81 H -0.2215 0.6502 0.2940 0.047 Uiso 1 1 calc R . . . .
C59 C -0.6074(4) -0.1680(4) 0.10934(15) 0.0403(13) Uani 1 1 d . . . . .
H59 H -0.6580 -0.1901 0.0848 0.048 Uiso 1 1 calc R . . . .
C80 C -0.3006(4) 0.5631(4) 0.23860(14) 0.0385(12) Uani 1 1 d . . . . .
H80 H -0.3197 0.4822 0.2444 0.046 Uiso 1 1 calc R . . . .
C16 C -0.0608(4) 0.5272(4) 0.44640(16) 0.0419(13) Uani 1 1 d . . . . .
H16 H -0.0591 0.5897 0.4662 0.050 Uiso 1 1 calc R . . . .
C28 C -0.5231(5) -0.1967(5) 0.29820(15) 0.0468(14) Uani 1 1 d . . . . .
H28 H -0.5078 -0.2263 0.2725 0.056 Uiso 1 1 calc R . . . .
C87 C -1.0094(5) -0.0783(5) 0.40917(15) 0.0453(14) Uani 1 1 d . . . . .
H87 H -0.9262 -0.0169 0.4179 0.054 Uiso 1 1 calc R . . . .
C1 C -0.8636(4) 0.1964(4) 0.49514(13) 0.0353(12) Uani 1 1 d . . . . .
H1A H -0.8835 0.1110 0.4987 0.053 Uiso 1 1 calc GR . . . .
H1B H -0.9420 0.2025 0.4915 0.053 Uiso 1 1 calc GR . . . .
H1C H -0.8138 0.2522 0.5190 0.053 Uiso 1 1 calc GR . . . .
C83 C -0.2460(5) 0.7972(5) 0.22250(19) 0.0562(16) Uani 1 1 d . . . . .
H83 H -0.2272 0.8781 0.2169 0.067 Uiso 1 1 calc R . . . .
C27 C -0.6298(5) -0.2666(5) 0.31639(16) 0.0509(15) Uani 1 1 d . . . . .
H27 H -0.6882 -0.3459 0.3033 0.061 Uiso 1 1 calc R . . . .
C31 C -0.0793(5) 0.4893(5) 0.29561(15) 0.0495(15) Uani 1 1 d . . . . .
H31A H -0.1076 0.4979 0.2690 0.074 Uiso 1 1 calc GR . . . .
H31B H -0.0489 0.4269 0.2928 0.074 Uiso 1 1 calc GR . . . .
H31C H -0.0110 0.5690 0.3076 0.074 Uiso 1 1 calc GR . . . .
C79 C -0.3307(4) 0.5809(5) 0.20097(15) 0.0426(13) Uani 1 1 d . . . . .
H79 H -0.3700 0.5121 0.1806 0.051 Uiso 1 1 calc R . . . .
C58 C -0.6642(4) -0.2061(5) 0.14462(15) 0.0432(13) Uani 1 1 d . . . . .
H58 H -0.7530 -0.2553 0.1440 0.052 Uiso 1 1 calc R . . . .
B1 B -0.6042(4) 0.1866(4) 0.48081(15) 0.0231(12) Uani 1 1 d . . . . .
H1 H -0.6384 0.1765 0.5081 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0413(5) 0.4630(5) 0.39360(17) 0.0483(15) Uani 1 1 d . . . . .
H18 H 0.1106 0.4813 0.3772 0.058 Uiso 1 1 calc R . . . .
C17 C 0.0413(4) 0.5513(5) 0.42218(18) 0.0491(15) Uani 1 1 d . . . . .
H17A H 0.1121 0.6312 0.4258 0.059 Uiso 1 1 calc R . . . .
C86 C -1.0330(5) -0.1983(5) 0.39974(15) 0.0469(14) Uani 1 1 d . . . . .
H86 H -0.9660 -0.2193 0.4018 0.056 Uiso 1 1 calc R . . . .
C82 C -0.2150(4) 0.7806(5) 0.26005(17) 0.0471(14) Uani 1 1 d . . . . .
H82 H -0.1749 0.8492 0.2804 0.057 Uiso 1 1 calc R . . . .
B2 B -0.1727(4) 0.1792(4) 0.01907(14) 0.0231(12) Uani 1 1 d . . . . .
H2A H -0.1438 0.1576 -0.0072 0.028 Uiso 0.520(10) 1 calc R . P A 1
H2B H -0.1442 0.1586 -0.0074 0.028 Uiso 0.480(10) 1 calc R . P A 2
C88 C -1.1016(6) -0.0451(5) 0.40633(16) 0.0534(15) Uani 1 1 d . . . . .
H88 H -1.0832 0.0391 0.4133 0.064 Uiso 1 1 calc R . . . .
C50 C -0.3591(5) -0.0580(5) -0.03606(13) 0.0512(15) Uani 1 1 d . . . . .
H50A H -0.3532 0.0145 -0.0477 0.077 Uiso 1 1 calc GR . . . .
H50B H -0.4350 -0.1319 -0.0477 0.077 Uiso 1 1 calc GR . . . .
H50C H -0.2845 -0.0692 -0.0420 0.077 Uiso 1 1 calc GR . . . .
C84 C -0.3045(5) 0.6978(5) 0.19242(17) 0.0515(15) Uani 1 1 d . . . . .
H84 H -0.3261 0.7101 0.1664 0.062 Uiso 1 1 calc R . . . .
C85 C -1.1521(7) -0.2891(5) 0.38730(15) 0.0593(17) Uani 1 1 d . . . . .
H85 H -1.1694 -0.3732 0.3813 0.071 Uiso 1 1 calc R . . . .
C70 C -0.6375(5) 0.2790(6) 0.19775(19) 0.073(2) Uani 1 1 d . . . . .
H70A H -0.7088 0.2728 0.1812 0.109 Uiso 1 1 calc GR . . . .
H70B H -0.5918 0.3629 0.2121 0.109 Uiso 1 1 calc GR . . . .
H70C H -0.6688 0.2190 0.2173 0.109 Uiso 1 1 calc GR . . . .
C90 C -1.2481(6) -0.2530(6) 0.38379(15) 0.0647(19) Uani 1 1 d . . . . .
H90 H -1.3316 -0.3128 0.3747 0.078 Uiso 1 1 calc R . . . .
C89 C -1.2198(6) -0.1301(7) 0.39375(16) 0.0624(17) Uani 1 1 d . . . . .
H89 H -1.2843 -0.1055 0.3917 0.075 Uiso 1 1 calc R . . . .
C96 C -1.0164(16) -0.0191(11) 0.0884(3) 0.040(4) Uani 0.606(19) 1 d . U P B 1
H96 H -1.0452 0.0226 0.0718 0.048 Uiso 0.606(19) 1 calc R U P B 1
C91 C -0.8909(15) 0.0333(12) 0.1017(3) 0.041(3) Uani 0.606(19) 1 d . U P B 1
H91 H -0.8343 0.1118 0.0943 0.050 Uiso 0.606(19) 1 calc R U P B 1
C94 C -1.0571(15) -0.1959(13) 0.1230(5) 0.052(4) Uani 0.606(19) 1 d . U P B 1
H94 H -1.1140 -0.2751 0.1300 0.063 Uiso 0.606(19) 1 calc R U P B 1
C93 C -0.9311(13) -0.1406(12) 0.1358(3) 0.045(3) Uani 0.606(19) 1 d . U P B 1
H93 H -0.9011 -0.1823 0.1520 0.054 Uiso 0.606(19) 1 calc R U P B 1
C95 C -1.0985(15) -0.1308(12) 0.0993(3) 0.049(3) Uani 0.606(19) 1 d . U P B 1
H95 H -1.1853 -0.1657 0.0907 0.058 Uiso 0.606(19) 1 calc R U P B 1
C92 C -0.8457(15) -0.0242(12) 0.1253(3) 0.044(3) Uani 0.606(19) 1 d . U P B 1
H92 H -0.7591 0.0133 0.1343 0.053 Uiso 0.606(19) 1 calc R U P B 1
C91A C -0.956(2) -0.0077(19) 0.0950(5) 0.033(4) Uani 0.394(19) 1 d . U P B 2
H91A H -0.8960 0.0731 0.0905 0.039 Uiso 0.394(19) 1 calc R U P B 2
C96A C -1.0795(19) -0.0489(19) 0.0847(5) 0.040(4) Uani 0.394(19) 1 d . U P B 2
H96A H -1.1050 0.0060 0.0741 0.048 Uiso 0.394(19) 1 calc R U P B 2
C95A C -1.170(2) -0.1665(16) 0.0888(6) 0.055(5) Uani 0.394(19) 1 d . U P B 2
H95A H -1.2549 -0.1947 0.0796 0.066 Uiso 0.394(19) 1 calc R U P B 2
C94A C -1.134(2) -0.2413(17) 0.1063(6) 0.055(5) Uani 0.394(19) 1 d . U P B 2
H94A H -1.1952 -0.3223 0.1102 0.066 Uiso 0.394(19) 1 calc R U P B 2
C92A C -0.918(2) -0.087(2) 0.1128(6) 0.046(5) Uani 0.394(19) 1 d . U P B 2
H92A H -0.8321 -0.0595 0.1203 0.055 Uiso 0.394(19) 1 calc R U P B 2
C93A C -1.006(2) -0.201(2) 0.1188(8) 0.053(6) Uani 0.394(19) 1 d . U P B 2
H93A H -0.9824 -0.2546 0.1314 0.064 Uiso 0.394(19) 1 calc R U P B 2
N14 N -0.226(4) 0.269(3) 0.0137(11) 0.017(4) Uani 0.520(10) 1 d . U P A 1
N15 N -0.289(3) 0.294(2) 0.0461(6) 0.0210(16) Uani 0.520(10) 1 d . U P A 1
C61 C -0.188(2) 0.3679(18) -0.0102(6) 0.0196(19) Uani 0.520(10) 1 d . U P A 1
C63 C -0.304(2) 0.394(2) 0.0367(5) 0.020(2) Uani 0.520(10) 1 d . U P A 1
C60 C -0.102(3) 0.373(2) -0.0428(6) 0.024(3) Uani 0.520(10) 1 d . U P A 1
H60A H -0.0170 0.3983 -0.0308 0.036 Uiso 0.520(10) 1 calc GR . P A 1
H60B H -0.0982 0.4333 -0.0606 0.036 Uiso 0.520(10) 1 calc GR . P A 1
H60C H -0.1334 0.2911 -0.0585 0.036 Uiso 0.520(10) 1 calc GR . P A 1
C62 C -0.244(2) 0.4367(18) 0.0025(4) 0.021(2) Uani 0.520(10) 1 d . U P A 1
H62 H -0.2420 0.5037 -0.0100 0.026 Uiso 0.520(10) 1 calc R . P A 1
C64 C -0.3798(16) 0.4453(14) 0.0596(4) 0.023(2) Uani 0.520(10) 1 d . U P A 1
C69 C -0.4723(14) 0.3774(14) 0.0849(5) 0.026(3) Uani 0.520(10) 1 d . U P A 1
H69 H -0.4875 0.2958 0.0885 0.031 Uiso 0.520(10) 1 calc R . P A 1
C68 C -0.5412(13) 0.4279(11) 0.1046(4) 0.025(3) Uani 0.520(10) 1 d . U P A 1
H68 H -0.6037 0.3806 0.1217 0.030 Uiso 0.520(10) 1 calc R . P A 1
C67 C -0.5213(10) 0.5462(11) 0.1001(3) 0.025(2) Uani 0.520(10) 1 d . U P A 1
H67 H -0.5698 0.5801 0.1138 0.030 Uiso 0.520(10) 1 calc R . P A 1
C65 C -0.3596(10) 0.5648(8) 0.0555(4) 0.039(3) Uani 0.520(10) 1 d . U P A 1
H65 H -0.2964 0.6132 0.0388 0.047 Uiso 0.520(10) 1 calc R . P A 1
C66 C -0.4299(10) 0.6145(9) 0.0755(4) 0.039(3) Uani 0.520(10) 1 d . U P A 1
H66 H -0.4151 0.6962 0.0722 0.047 Uiso 0.520(10) 1 calc R . P A 1
C60A C -0.102(3) 0.349(3) -0.0492(7) 0.024(3) Uani 0.480(10) 1 d . U P A 2
H60D H -0.0136 0.3934 -0.0385 0.036 Uiso 0.480(10) 1 calc GR . P A 2
H60E H -0.1144 0.3919 -0.0707 0.036 Uiso 0.480(10) 1 calc GR . P A 2
H60F H -0.1217 0.2643 -0.0601 0.036 Uiso 0.480(10) 1 calc GR . P A 2
C61A C -0.187(3) 0.3464(19) -0.0160(6) 0.0196(19) Uani 0.480(10) 1 d . U P A 2
N14A N -0.208(4) 0.286(3) 0.0166(12) 0.017(4) Uani 0.480(10) 1 d . U P A 2
N15A N -0.290(3) 0.305(3) 0.0404(7) 0.0210(16) Uani 0.480(10) 1 d . U P A 2
C63A C -0.309(3) 0.393(2) 0.0262(5) 0.020(2) Uani 0.480(10) 1 d . U P A 2
C62A C -0.245(2) 0.4244(19) -0.0095(5) 0.021(2) Uani 0.480(10) 1 d . U P A 2
H62A H -0.2411 0.4853 -0.0256 0.026 Uiso 0.480(10) 1 calc R . P A 2
C64A C -0.3855(17) 0.4458(15) 0.0460(4) 0.023(2) Uani 0.480(10) 1 d . U P A 2
C69A C -0.4334(15) 0.4168(14) 0.0823(6) 0.033(4) Uani 0.480(10) 1 d . U P A 2
H69A H -0.4207 0.3570 0.0950 0.040 Uiso 0.480(10) 1 calc R . P A 2
C68A C -0.5024(14) 0.4745(14) 0.1018(5) 0.033(3) Uani 0.480(10) 1 d . U P A 2
H68A H -0.5350 0.4536 0.1273 0.040 Uiso 0.480(10) 1 calc R . P A 2
C67A C -0.5213(16) 0.5627(13) 0.0827(5) 0.039(3) Uani 0.480(10) 1 d . U P A 2
H67A H -0.5640 0.6044 0.0956 0.047 Uiso 0.480(10) 1 calc R . P A 2
C66A C -0.4772(10) 0.5877(10) 0.0454(4) 0.042(3) Uani 0.480(10) 1 d . U P A 2
H66A H -0.4926 0.6448 0.0320 0.050 Uiso 0.480(10) 1 calc R . P A 2
C65A C -0.4111(10) 0.5315(9) 0.0270(4) 0.035(3) Uani 0.480(10) 1 d . U P A 2
H65A H -0.3819 0.5504 0.0011 0.042 Uiso 0.480(10) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zn1 N7 79.92(12) . . ?
O1 Zn1 N6 145.21(12) . . ?
O1 Zn1 N4 91.89(12) . . ?
O1 Zn1 N2 119.96(12) . . ?
N7 Zn1 N4 166.77(12) . . ?
N6 Zn1 N7 96.79(13) . . ?
N6 Zn1 N4 83.97(13) . . ?
N2 Zn1 N7 101.77(13) . . ?
N2 Zn1 N6 94.71(13) . . ?
N2 Zn1 N4 91.31(13) . . ?
O3 Zn2 N11 142.35(13) . . ?
O3 Zn2 N16 80.67(12) . . ?
O3 Zn2 N13 117.01(13) . . ?
O3 Zn2 N15 90.1(5) . . ?
O3 Zn2 N15A 90.2(5) . . ?
N11 Zn2 N16 98.99(13) . . ?
N11 Zn2 N13 98.13(13) . . ?
N11 Zn2 N15 79.9(6) . . ?
N11 Zn2 N15A 79.2(6) . . ?
N16 Zn2 N15 163.4(6) . . ?
N16 Zn2 N15A 162.6(6) . . ?
N13 Zn2 N16 112.28(13) . . ?
N13 Zn2 N15 84.2(6) . . ?
N13 Zn2 N15A 85.0(6) . . ?
C32 O1 Zn1 116.1(2) . . ?
C71 O3 Zn2 116.5(3) . . ?
N9 O2 C31 109.9(3) . . ?
N10 N11 Zn2 114.4(2) . . ?
C43 N11 Zn2 133.1(3) . . ?
C43 N11 N10 106.8(3) . . ?
N11 N10 B2 118.4(3) . . ?
C41 N10 N11 110.0(3) . . ?
C41 N10 B2 130.1(3) . . ?
C33 N8 H8 126.8 . . ?
C33 N8 C34 106.4(3) . . ?
C34 N8 H8 126.8 . . ?
C33 N7 Zn1 111.1(3) . . ?
C33 N7 C39 104.8(3) . . ?
C39 N7 Zn1 144.1(3) . . ?
C32 N9 O2 108.3(3) . . ?
N5 N6 Zn1 114.4(2) . . ?
C24 N6 Zn1 138.8(3) . . ?
C24 N6 N5 106.9(3) . . ?
C78 N16 Zn2 146.4(3) . . ?
C72 N16 Zn2 108.4(3) . . ?
C72 N16 C78 105.2(3) . . ?
N2 N1 B1 118.3(3) . . ?
C2 N1 N2 110.5(3) . . ?
C2 N1 B1 131.2(3) . . ?
N3 N4 Zn1 110.3(2) . . ?
C14 N4 Zn1 137.5(3) . . ?
C14 N4 N3 106.7(3) . . ?
N4 N3 B1 120.2(3) . . ?
C12 N3 N4 109.8(3) . . ?
C12 N3 B1 130.0(4) . . ?
N12 N13 Zn2 115.0(2) . . ?
C53 N13 Zn2 133.2(3) . . ?
C53 N13 N12 107.0(3) . . ?
N13 N12 B2 122.6(3) . . ?
C51 N12 N13 109.2(3) . . ?
C51 N12 B2 127.8(3) . . ?
N6 N5 B1 120.1(3) . . ?
C22 N5 N6 109.5(3) . . ?
C22 N5 B1 130.3(3) . . ?
N1 N2 Zn1 115.6(2) . . ?
C4 N2 Zn1 133.8(3) . . ?
C4 N2 N1 106.7(3) . . ?
C71 N18 O4 108.8(3) . . ?
C70 O4 N18 110.8(4) . . ?
C73 N17 H17 126.6 . . ?
C72 N17 H17 126.6 . . ?
C72 N17 C73 106.8(3) . . ?
O1 C32 N9 128.8(4) . . ?
O1 C32 C33 115.5(3) . . ?
N9 C32 C33 115.6(4) . . ?
N2 C4 C5 120.0(3) . . ?
N2 C4 C3 109.2(4) . . ?
C3 C4 C5 130.7(4) . . ?
C73 C78 N16 108.4(4) . . ?
C77 C78 N16 130.2(4) . . ?
C77 C78 C73 121.3(4) . . ?
N8 C33 C32 129.2(4) . . ?
N7 C33 N8 114.0(4) . . ?
N7 C33 C32 116.8(4) . . ?
N8 C34 C39 105.7(3) . . ?
N8 C34 C35 132.1(4) . . ?
C35 C34 C39 122.2(4) . . ?
N4 C14 C15 121.4(4) . . ?
N4 C14 C13 109.1(4) . . ?
C13 C14 C15 129.3(4) . . ?
C43 C42 H42 126.3 . . ?
C41 C42 H42 126.3 . . ?
C41 C42 C43 107.4(4) . . ?
N7 C39 C34 109.2(3) . . ?
C38 C39 N7 130.2(4) . . ?
C38 C39 C34 120.6(4) . . ?
N11 C43 C42 108.6(4) . . ?
N11 C43 C44 121.5(3) . . ?
C42 C43 C44 129.7(4) . . ?
N17 C73 C78 106.2(4) . . ?
N17 C73 C74 132.0(4) . . ?
C74 C73 C78 121.8(4) . . ?
C24 C23 H23 127.0 . . ?
C22 C23 H23 127.0 . . ?
C22 C23 C24 106.1(4) . . ?
N10 C41 C42 107.2(4) . . ?
N10 C41 C40 122.4(4) . . ?
C42 C41 C40 130.4(4) . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 C59 117.9(4) . . ?
C59 C54 C53 120.8(4) . . ?
N16 C72 N17 113.3(4) . . ?
N16 C72 C71 117.8(4) . . ?
N17 C72 C71 128.7(4) . . ?
C10 C5 C4 119.8(4) . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 C10 118.1(4) . . ?
N6 C24 C23 109.6(4) . . ?
N6 C24 C25 121.9(4) . . ?
C23 C24 C25 128.4(4) . . ?
N1 C2 C3 107.3(4) . . ?
N1 C2 C1 123.6(4) . . ?
C3 C2 C1 129.1(4) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 C4 106.3(4) . . ?
C2 C3 H3 126.8 . . ?
N5 C22 C23 107.9(4) . . ?
N5 C22 C21 122.8(4) . . ?
C23 C22 C21 129.2(4) . . ?
O3 C71 N18 127.7(4) . . ?
O3 C71 C72 116.1(4) . . ?
N18 C71 C72 116.1(4) . . ?
C49 C44 C43 121.4(4) . . ?
C49 C44 C45 118.4(4) . . ?
C45 C44 C43 120.2(4) . . ?
C20 C15 C14 121.9(4) . . ?
C20 C15 C16 118.6(4) . . ?
C16 C15 C14 119.5(4) . . ?
N12 C51 C52 108.1(4) . . ?
N12 C51 C50 123.0(4) . . ?
C52 C51 C50 128.9(4) . . ?
N3 C12 C13 107.3(4) . . ?
N3 C12 C11 122.2(4) . . ?
C13 C12 C11 130.5(4) . . ?
C73 C74 H74 121.9 . . ?
C75 C74 C73 116.2(4) . . ?
C75 C74 H74 121.9 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C39 C38 H38 121.3 . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 H38 121.3 . . ?
C44 C49 H49 119.4 . . ?
C44 C49 C48 121.3(4) . . ?
C48 C49 H49 119.4 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 H45 119.7 . . ?
C26 C25 C24 120.0(4) . . ?
C30 C25 C24 122.1(4) . . ?
C30 C25 C26 117.9(4) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.6 . . ?
N13 C53 C54 121.8(4) . . ?
N13 C53 C52 108.9(4) . . ?
C52 C53 C54 129.3(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C48 C47 C46 119.7(4) . . ?
C78 C77 H77 121.6 . . ?
C76 C77 C78 116.8(4) . . ?
C76 C77 H77 121.6 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C51 C52 C53 106.7(4) . . ?
C51 C52 H52 126.6 . . ?
C53 C52 H52 126.6 . . ?
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 . . ?
C14 C13 H13 126.5 . . ?
C12 C13 C14 107.1(4) . . ?
C12 C13 H13 126.5 . . ?
C45 C46 C47 120.5(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C34 C35 H35 122.1 . . ?
C36 C35 C34 115.9(4) . . ?
C36 C35 H35 122.1 . . ?
C49 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C15 C20 H20 119.3 . . ?
C15 C20 C19 121.5(4) . . ?
C19 C20 H20 119.3 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.3(4) . . ?
C58 C57 H57 120.4 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.0(4) . . ?
C76 C75 H75 119.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C37 122.2(4) . . ?
C37 C36 H36 118.9 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C77 C76 C75 122.0(4) . . ?
C77 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
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 . . ?
C25 C30 C29 120.8(4) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8A 120.2 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.6 . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 120.7(5) . . ?
C82 C81 H81 119.7 . . ?
C54 C59 H59 119.5 . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 H59 119.5 . . ?
C81 C80 H80 120.1 . . ?
C79 C80 C81 119.8(5) . . ?
C79 C80 H80 120.1 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
C88 C87 C86 121.2(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C82 C83 H83 119.5 . . ?
C82 C83 C84 121.1(5) . . ?
C84 C83 H83 119.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 H27 119.5 . . ?
O2 C31 H31A 109.5 . . ?
O2 C31 H31B 109.5 . . ?
O2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C84 120.6(5) . . ?
C84 C79 H79 119.7 . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
N1 B1 H1 109.9 . . ?
N3 B1 N1 108.5(3) . . ?
N3 B1 N5 109.1(3) . . ?
N3 B1 H1 109.9 . . ?
N5 B1 N1 109.6(3) . . ?
N5 B1 H1 109.9 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17A 119.2 . . ?
C87 C86 H86 119.6 . . ?
C87 C86 C85 120.8(5) . . ?
C85 C86 H86 119.6 . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 119.1(5) . . ?
C83 C82 H82 120.5 . . ?
N10 B2 H2A 109.7 . . ?
N10 B2 H2B 110.2 . . ?
N12 B2 N10 110.6(3) . . ?
N12 B2 H2A 109.7 . . ?
N12 B2 H2B 110.2 . . ?
N12 B2 N14A 112.9(13) . . ?
N14 B2 N10 110.6(17) . . ?
N14 B2 N12 106.7(12) . . ?
N14 B2 H2A 109.7 . . ?
N14A B2 N10 102.6(19) . . ?
N14A B2 H2B 110.2 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.5(6) . . ?
C89 C88 H88 119.8 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C83 C84 H84 120.6 . . ?
C79 C84 C83 118.8(5) . . ?
C79 C84 H84 120.6 . . ?
C86 C85 H85 121.2 . . ?
C86 C85 C90 117.6(5) . . ?
C90 C85 H85 121.2 . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C85 C90 H90 120.3 . . ?
C89 C90 C85 119.5(5) . . ?
C89 C90 H90 120.3 . . ?
C88 C89 C90 120.4(6) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C91 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
C95 C96 C91 119.6(11) . . ?
C96 C91 H91 119.0 . . ?
C92 C91 C96 122.0(10) . . ?
C92 C91 H91 119.0 . . ?
C93 C94 H94 121.2 . . ?
C93 C94 C95 117.6(11) . . ?
C95 C94 H94 121.2 . . ?
C94 C93 H93 119.1 . . ?
C94 C93 C92 121.7(10) . . ?
C92 C93 H93 119.1 . . ?
C96 C95 C94 121.1(11) . . ?
C96 C95 H95 119.4 . . ?
C94 C95 H95 119.4 . . ?
C91 C92 C93 118.0(10) . . ?
C91 C92 H92 121.0 . . ?
C93 C92 H92 121.0 . . ?
C96A C91A H91A 120.6 . . ?
C96A C91A C92A 118.9(17) . . ?
C92A C91A H91A 120.6 . . ?
C91A C96A H96A 118.6 . . ?
C91A C96A C95A 123(2) . . ?
C95A C96A H96A 118.6 . . ?
C96A C95A H95A 120.9 . . ?
C94A C95A C96A 118.1(17) . . ?
C94A C95A H95A 120.9 . . ?
C95A C94A H94A 119.4 . . ?
C95A C94A C93A 121.2(17) . . ?
C93A C94A H94A 119.4 . . ?
C91A C92A H92A 120.3 . . ?
C93A C92A C91A 119.4(17) . . ?
C93A C92A H92A 120.3 . . ?
C94A C93A H93A 120.3 . . ?
C92A C93A C94A 119.3(19) . . ?
C92A C93A H93A 120.3 . . ?
N15 N14 B2 117(2) . . ?
N15 N14 C61 108(2) . . ?
C61 N14 B2 131(2) . . ?
N14 N15 Zn2 110.1(19) . . ?
C63 N15 Zn2 137.9(14) . . ?
C63 N15 N14 104.2(17) . . ?
N14 C61 C60 118.0(17) . . ?
C62 C61 N14 107.8(17) . . ?
C62 C61 C60 134.2(16) . . ?
N15 C63 C64 124.2(12) . . ?
C62 C63 N15 110.4(14) . . ?
C62 C63 C64 125.3(13) . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 C63 108.6(14) . . ?
C61 C62 H62 125.7 . . ?
C63 C62 H62 125.7 . . ?
C69 C64 C63 122.9(12) . . ?
C65 C64 C63 119.1(12) . . ?
C65 C64 C69 117.9(12) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 C64 120.5(11) . . ?
C68 C69 H69 119.8 . . ?
C69 C68 H68 119.4 . . ?
C69 C68 C67 121.1(11) . . ?
C67 C68 H68 119.4 . . ?
C68 C67 H67 120.5 . . ?
C68 C67 C66 119.0(11) . . ?
C66 C67 H67 120.5 . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(10) . . ?
C66 C65 H65 119.5 . . ?
C67 C66 C65 120.4(9) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C61A C60A H60D 109.5 . . ?
C61A C60A H60E 109.5 . . ?
C61A C60A H60F 109.5 . . ?
N14A C61A C60A 129(2) . . ?
N14A C61A C62A 105.0(18) . . ?
C62A C61A C60A 125.7(17) . . ?
C61A N14A B2 121(2) . . ?
C61A N14A N15A 112(3) . . ?
N15A N14A B2 124(2) . . ?
N14A N15A Zn2 99(2) . . ?
C63A N15A Zn2 146.5(16) . . ?
C63A N15A N14A 106.9(19) . . ?
N15A C63A C62A 109.3(15) . . ?
N15A C63A C64A 123.0(14) . . ?
C62A C63A C64A 127.6(13) . . ?
C61A C62A C63A 105.5(14) . . ?
C61A C62A H62A 127.2 . . ?
C63A C62A H62A 127.2 . . ?
C69A C64A C63A 122.6(12) . . ?
C69A C64A C65A 117.7(12) . . ?
C65A C64A C63A 119.6(11) . . ?
C64A C69A H69A 119.3 . . ?
C64A C69A C68A 121.4(13) . . ?
C68A C69A H69A 119.3 . . ?
C69A C68A H68A 120.5 . . ?
C67A C68A C69A 119.0(13) . . ?
C67A C68A H68A 120.5 . . ?
C68A C67A H67A 120.4 . . ?
C66A C67A C68A 119.2(13) . . ?
C66A C67A H67A 120.4 . . ?
C67A C66A H66A 119.5 . . ?
C67A C66A C65A 121.1(11) . . ?
C65A C66A H66A 119.5 . . ?
C64A C65A H65A 119.3 . . ?
C66A C65A C64A 121.4(11) . . ?
C66A C65A H65A 119.3 . . ?
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 O1 2.003(3) . ?
Zn1 N7 2.093(3) . ?
Zn1 N6 2.070(3) . ?
Zn1 N4 2.156(3) . ?
Zn1 N2 2.034(3) . ?
Zn2 O3 1.952(3) . ?
Zn2 N11 2.004(3) . ?
Zn2 N16 2.128(4) . ?
Zn2 N13 2.011(3) . ?
Zn2 N15 2.474(19) . ?
Zn2 N15A 2.72(2) . ?
O1 C32 1.282(5) . ?
O3 C71 1.283(5) . ?
O2 N9 1.418(4) . ?
O2 C31 1.437(5) . ?
N11 N10 1.371(4) . ?
N11 C43 1.346(5) . ?
N10 C41 1.353(5) . ?
N10 B2 1.562(6) . ?
N8 H8 0.8800 . ?
N8 C33 1.341(5) . ?
N8 C34 1.388(5) . ?
N7 C33 1.320(5) . ?
N7 C39 1.388(5) . ?
N9 C32 1.307(5) . ?
N6 N5 1.376(4) . ?
N6 C24 1.345(5) . ?
N16 C78 1.406(5) . ?
N16 C72 1.320(5) . ?
N1 N2 1.367(4) . ?
N1 C2 1.344(5) . ?
N1 B1 1.548(6) . ?
N4 N3 1.376(4) . ?
N4 C14 1.345(5) . ?
N3 C12 1.355(5) . ?
N3 B1 1.537(6) . ?
N13 N12 1.374(4) . ?
N13 C53 1.351(5) . ?
N12 C51 1.343(5) . ?
N12 B2 1.545(5) . ?
N5 C22 1.360(5) . ?
N5 B1 1.544(6) . ?
N2 C4 1.342(5) . ?
N18 O4 1.433(4) . ?
N18 C71 1.307(5) . ?
O4 C70 1.394(6) . ?
N17 H17 0.8800 . ?
N17 C73 1.385(5) . ?
N17 C72 1.350(5) . ?
C32 C33 1.481(6) . ?
C4 C5 1.472(5) . ?
C4 C3 1.396(5) . ?
C78 C73 1.399(6) . ?
C78 C77 1.388(6) . ?
C34 C39 1.400(5) . ?
C34 C35 1.395(6) . ?
C14 C15 1.479(6) . ?
C14 C13 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.395(5) . ?
C42 C41 1.363(6) . ?
C39 C38 1.387(5) . ?
C43 C44 1.465(5) . ?
C73 C74 1.392(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(5) . ?
C23 C22 1.377(6) . ?
C41 C40 1.499(6) . ?
C54 C55 1.379(6) . ?
C54 C53 1.470(6) . ?
C54 C59 1.384(6) . ?
C72 C71 1.459(6) . ?
C5 C10 1.392(5) . ?
C5 C6 1.386(6) . ?
C24 C25 1.471(6) . ?
C2 C3 1.381(6) . ?
C2 C1 1.501(5) . ?
C3 H3 0.9500 . ?
C22 C21 1.495(5) . ?
C44 C49 1.387(5) . ?
C44 C45 1.389(5) . ?
C15 C20 1.372(6) . ?
C15 C16 1.398(6) . ?
C51 C52 1.375(6) . ?
C51 C50 1.492(6) . ?
C12 C13 1.373(6) . ?
C12 C11 1.489(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.372(6) . ?
C49 H49 0.9500 . ?
C49 C48 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(6) . ?
C25 C26 1.393(6) . ?
C25 C30 1.388(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C53 C52 1.380(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.385(6) . ?
C47 C48 1.377(6) . ?
C77 H77 0.9500 . ?
C77 C76 1.374(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C52 H52 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13 0.9500 . ?
C46 H46 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(6) . ?
C48 H48 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.385(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.365(6) . ?
C57 C58 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C29 C28 1.387(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(6) . ?
C37 H37 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.372(6) . ?
C76 H76 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C56 H56 0.9500 . ?
C8 H8A 0.9500 . ?
C8 C7 1.371(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C7 H7 0.9500 . ?
C81 H81 0.9500 . ?
C81 C80 1.374(6) . ?
C81 C82 1.380(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.383(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.369(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.363(7) . ?
C87 H87 0.9500 . ?
C87 C86 1.361(7) . ?
C87 C88 1.342(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C82 1.365(7) . ?
C83 C84 1.388(7) . ?
C27 H27 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C84 1.378(7) . ?
C58 H58 0.9500 . ?
B1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C18 C17 1.363(7) . ?
C17 H17A 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.370(7) . ?
C82 H82 0.9500 . ?
B2 H2A 1.0000 . ?
B2 H2B 1.0000 . ?
B2 N14 1.52(3) . ?
B2 N14A 1.56(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.344(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C90 1.412(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C89 1.383(8) . ?
C89 H89 0.9500 . ?
C96 H96 0.9500 . ?
C96 C91 1.381(14) . ?
C96 C95 1.360(15) . ?
C91 H91 0.9500 . ?
C91 C92 1.362(13) . ?
C94 H94 0.9500 . ?
C94 C93 1.379(16) . ?
C94 C95 1.411(16) . ?
C93 H93 0.9500 . ?
C93 C92 1.406(14) . ?
C95 H95 0.9500 . ?
C92 H92 0.9500 . ?
C91A H91A 0.9500 . ?
C91A C96A 1.35(2) . ?
C91A C92A 1.42(2) . ?
C96A H96A 0.9500 . ?
C96A C95A 1.37(2) . ?
C95A H95A 0.9500 . ?
C95A C94A 1.35(2) . ?
C94A H94A 0.9500 . ?
C94A C93A 1.41(3) . ?
C92A H92A 0.9500 . ?
C92A C93A 1.35(2) . ?
C93A H93A 0.9500 . ?
N14 N15 1.41(3) . ?
N14 C61 1.42(4) . ?
N15 C63 1.39(2) . ?
C61 C60 1.49(2) . ?
C61 C62 1.334(17) . ?
C63 C62 1.377(16) . ?
C63 C64 1.488(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 0.9500 . ?
C64 C69 1.400(16) . ?
C64 C65 1.389(16) . ?
C69 H69 0.9500 . ?
C69 C68 1.372(14) . ?
C68 H68 0.9500 . ?
C68 C67 1.379(15) . ?
C67 H67 0.9500 . ?
C67 C66 1.379(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(12) . ?
C66 H66 0.9500 . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C60A C61A 1.51(2) . ?
C61A N14A 1.34(4) . ?
C61A C62A 1.41(2) . ?
N14A N15A 1.35(3) . ?
N15A C63A 1.32(2) . ?
C63A C62A 1.417(18) . ?
C63A C64A 1.47(2) . ?
C62A H62A 0.9500 . ?
C64A C69A 1.357(17) . ?
C64A C65A 1.421(16) . ?
C69A H69A 0.9500 . ?
C69A C68A 1.432(18) . ?
C68A H68A 0.9500 . ?
C68A C67A 1.407(18) . ?
C67A H67A 0.9500 . ?
C67A C66A 1.368(17) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.375(13) . ?
C65A H65A 0.9500 . ?
