#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:57:18 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575219.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_1575219
loop_
_publ_author_name
'Jiang, Shengjie'
'Wang, Ganping'
'Cai, Yanping'
'Maron, Laurent'
'Xu, Xin'
_publ_section_title
;
 Zinc substituted carbenes: synthesis, structure, and ambiphilic
 reactivity.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15462
_journal_page_last               15468
_journal_paper_doi               10.1039/d5sc03342j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C64 H86 N8 P Zn, 0.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C70.5 H97 N8 P Zn'
_chemical_formula_weight         1152.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5888(10)
_cell_length_b                   17.4697(8)
_cell_length_c                   19.2725(8)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.24
_cell_volume                     7174.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            103376
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.124
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.1118 after correction.
The Ratio of minimum to maximum transmission is 0.5620.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         16430
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1092
_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)+(0.0962P)²+27.0714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10420
_reflns_number_total             16430
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03342j2.cif
_cod_data_source_block           Complex_6
_cod_depositor_comments
'Adding full bibliography for 1575210--1575219.cif.'
_cod_original_formula_sum        'C70.50 H97 N8 P Zn'
_cod_database_code               1575219
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C80-C79
 1.51 with sigma of 0.02
 C79-C82 = C79-C81 = C78-C83
 1.39 with sigma of 0.02
 C82-C78 = C83-C65 = C65-C81
 1.38 with sigma of 0.02
 C66-C67 = C67-C68 = C68-C69 = C69-C70 = C70-C71
 1.52 with sigma of 0.02
 C72-C73 = C73-C74 = C74-C75 = C75-C76 = C76-C77
 1.52 with sigma of 0.02
 C79-C80
 1.52 with sigma of 0.01
 C80-C82 = C80-C81
 2.52 with sigma of 0.04
 C79-C78
 2.42 with sigma of 0.04
 C79-C65
 2.41 with sigma of 0.04
 C82-C83
 2.39 with sigma of 0.04
 C78-C65 = C83-C81
 2.4 with sigma of 0.04
 C66-C68 = C69-C71
 2.53 with sigma of 0.04
 C67-C69 = C68-C70
 2.54 with sigma of 0.04
 C72-C74 = C75-C77
 2.53 with sigma of 0.04
 C73-C75 = C74-C76
 2.54 with sigma of 0.04
 C79-C82 \\sim C82-C78 \\sim C78-C83 \\sim C83-C65 \\sim C65-C81 \\sim C81-C79
 with sigma of 0.02
 C79-C65 \\sim C79-C78 \\sim C81-C83 \\sim C82-C81 \\sim C78-C65 \\sim C82-C83
 with sigma of 0.04
 C80-C81 \\sim C80-C82
 with sigma of 0.04
 C66-C67 \\sim C67-C68 \\sim C68-C69 \\sim C69-C70 \\sim C70-C71
 with sigma of 0.02
 C66-C68 \\sim C68-C70 \\sim C67-C69 \\sim C69-C71
 with sigma of 0.04
 C72-C73 \\sim C73-C74 \\sim C74-C75 \\sim C75-C76 \\sim C76-C77
 with sigma of 0.02
 C72-C74 \\sim C74-C76 \\sim C73-C75 \\sim C75-C77
 with sigma of 0.04
2. Restrained planarity
 C80, C79, C82, C78, C83, C65, C81
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C80 \\sim C79 \\sim C82 \\sim C78 \\sim C83 \\sim C65 \\sim C81: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C80, C79, C82, C78, C83, C65, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C67, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C73, C74, C75, C76, C77
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5) C79(0.5) C82(0.5) H82(0.5)
 C78(0.5) H78(0.5) C83(0.5) H83(0.5) C65(0.5) H65(0.5) C81(0.5) H81(0.5)
 C66(0.25) H66A(0.25) H66B(0.25) H66C(0.25) C67(0.25) H67A(0.25) H67B(0.25)
 C68(0.25) H68A(0.25) H68B(0.25) C69(0.25) H69B(0.25) H69A(0.25) C70(0.25)
 H70A(0.25) H70B(0.25) C71(0.25) H71A(0.25) H71B(0.25) H71C(0.25) C72(0.25)
 H72A(0.25) H72B(0.25) H72C(0.25) C73(0.25) H73A(0.25) H73B(0.25) C74(0.25)
 H74A(0.25) H74B(0.25) C75(0.25) H75B(0.25) H75A(0.25) C76(0.25) H76A(0.25)
 H76B(0.25) C77(0.25) H77A(0.25) H77B(0.25) H77C(0.25)
6.a Ternary CH refined with riding coordinates:
 C45(H45), C36(H36), C48(H48), C33(H33)
6.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C67(H67A,H67B), C68(H68A,H68B), C69(H69B,
 H69A), C70(H70A,H70B), C73(H73A,H73B), C74(H74A,H74B), C75(H75B,H75A),
 C76(H76A,H76B)
6.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C41(H41), C42(H42), C4(H4), C61(H61), C29(H29), C43(H43), C18(H18),
 C54(H54), C9(H9), C62(H62), C31(H31), C30(H30), C20(H20), C51(H51), C55(H55),
 C52(H52), C11(H11), C82(H82), C78(H78), C83(H83), C65(H65), C81(H81)
6.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C47(H47A,H47B,H47C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C),
 C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C), C34(H34A,H34B,
 H34C), C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C38(H38A,H38B,H38C), C15(H15A,
 H15B,H15C), C57(H57A,H57B,H57C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C),
 C37(H37A,H37B,H37C), C56(H56A,H56B,H56C), C14(H14A,H14B,H14C), C64(H64A,H64B,
 H64C), C63(H63A,H63B,H63C), C80(H80A,H80B,H80C), C66(H66A,H66B,H66C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C77(H77A,H77B,H77C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.18700(3) 0.55702(4) 0.45396(3) 0.02666(18) Uani 1 1 d . . . . .
P1 P 0.28692(6) 0.56722(8) 0.37300(7) 0.0244(3) Uani 1 1 d . . . . .
N2 N 0.16770(19) 0.5036(3) 0.5396(2) 0.0267(9) Uani 1 1 d . . . . .
N4 N 0.3496(2) 0.5051(3) 0.3711(2) 0.0275(10) Uani 1 1 d . . . . .
N7 N 0.1492(2) 0.4811(3) 0.3669(2) 0.0300(10) Uani 1 1 d . . . . .
N1 N 0.1262(2) 0.6438(3) 0.4549(2) 0.0294(10) Uani 1 1 d . . . . .
N3 N 0.3379(2) 0.6450(2) 0.3708(2) 0.0266(9) Uani 1 1 d . . . . .
N5 N 0.3236(2) 0.5878(3) 0.5255(2) 0.0269(9) Uani 1 1 d . . . . .
N8 N 0.1096(3) 0.3238(3) 0.1924(3) 0.0456(13) Uani 1 1 d . . . . .
N6 N 0.4641(2) 0.6447(3) 0.7262(3) 0.0440(13) Uani 1 1 d . . . . .
C3 C 0.1510(2) 0.5429(3) 0.5889(3) 0.0301(12) Uani 1 1 d . . . . .
C58 C 0.3862(2) 0.5759(3) 0.5371(3) 0.0274(11) Uani 1 1 d . . . . .
H58 H 0.397858 0.554066 0.498436 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0995(2) 0.6912(3) 0.3914(3) 0.0299(12) Uani 1 1 d . . . . .
C7 C 0.1694(3) 0.4219(3) 0.5427(3) 0.0309(12) Uani 1 1 d . . . . .
C13 C 0.0531(3) 0.4234(3) 0.4708(3) 0.0339(13) Uani 1 1 d . . . . .
H13A H 0.049955 0.465555 0.502958 0.051 Uiso 1 1 calc R U . . .
H13B H 0.017999 0.388024 0.463937 0.051 Uiso 1 1 calc R U . . .
H13C H 0.051756 0.444022 0.422972 0.051 Uiso 1 1 calc R U . . .
C39 C 0.3166(2) 0.7223(3) 0.3526(3) 0.0251(11) Uani 1 1 d . . . . .
C25 C 0.4047(2) 0.5430(3) 0.3631(3) 0.0289(12) Uani 1 1 d . . . . .
H25A H 0.417289 0.517473 0.324261 0.035 Uiso 1 1 calc R U . . .
H25B H 0.440311 0.540122 0.409849 0.035 Uiso 1 1 calc R U . . .
C1 C 0.2755(2) 0.5705(3) 0.4577(3) 0.0258(11) Uani 1 1 d . . . . .
C27 C 0.3370(2) 0.4300(3) 0.3405(3) 0.0282(11) Uani 1 1 d . . . . .
C41 C 0.3278(3) 0.8568(3) 0.3831(3) 0.0368(13) Uani 1 1 d . . . . .
H41 H 0.347176 0.896520 0.416599 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3445(2) 0.7806(3) 0.4024(3) 0.0308(12) Uani 1 1 d . . . . .
C42 C 0.2837(3) 0.8753(3) 0.3164(3) 0.0372(13) Uani 1 1 d . . . . .
H42 H 0.272608 0.927267 0.304253 0.045 Uiso 1 1 calc R U . . .
C45 C 0.3922(3) 0.7641(3) 0.4775(3) 0.0318(12) Uani 1 1 d . . . . .
H45 H 0.395417 0.707291 0.483627 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1140(3) 0.3816(3) 0.5053(3) 0.0318(12) Uani 1 1 d . . . . .
C47 C 0.4573(3) 0.7942(4) 0.4835(4) 0.0429(15) Uani 1 1 d . . . . .
H47A H 0.470225 0.772124 0.444076 0.064 Uiso 1 1 calc R U . . .
H47B H 0.487407 0.779658 0.531300 0.064 Uiso 1 1 calc R U . . .
H47C H 0.455843 0.850109 0.479045 0.064 Uiso 1 1 calc R U . . .
C44 C 0.2717(3) 0.7416(3) 0.2842(3) 0.0309(12) Uani 1 1 d . . . . .
C2 C 0.1467(3) 0.5022(4) 0.6574(3) 0.0347(13) Uani 1 1 d . . . . .
H2A H 0.106533 0.475006 0.644948 0.052 Uiso 1 1 calc R U . . .
H2B H 0.149435 0.540003 0.695883 0.052 Uiso 1 1 calc R U . . .
H2C H 0.181217 0.465494 0.675092 0.052 Uiso 1 1 calc R U . . .
C12 C 0.2255(3) 0.3830(3) 0.5766(3) 0.0334(13) Uani 1 1 d . . . . .
C59 C 0.4327(2) 0.5936(3) 0.6015(3) 0.0291(12) Uani 1 1 d . . . . .
C17 C 0.0393(3) 0.6762(4) 0.3433(3) 0.0361(13) Uani 1 1 d . . . . .
C26 C 0.3882(3) 0.6254(3) 0.3427(3) 0.0339(13) Uani 1 1 d . . . . .
H26A H 0.425030 0.658788 0.365016 0.041 Uiso 1 1 calc R U . . .
H26B H 0.374135 0.631919 0.288646 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1336(2) 0.6201(3) 0.5812(3) 0.0300(12) Uani 1 1 d . . . . .
H4 H 0.133479 0.645714 0.624626 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3725(3) 0.3775(3) 0.4710(3) 0.0340(13) Uani 1 1 d . . . . .
H36 H 0.349873 0.422631 0.482136 0.041 Uiso 1 1 calc R U . . .
C48 C 0.2401(3) 0.6815(3) 0.2254(3) 0.0319(12) Uani 1 1 d . . . . .
H48 H 0.259632 0.630854 0.243779 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2956(3) 0.4833(3) 0.2086(3) 0.0365(13) Uani 1 1 d . . . . .
H33 H 0.308782 0.532017 0.236767 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1221(3) 0.3749(4) 0.2488(3) 0.0368(14) Uani 1 1 d . . . . .
C5 C 0.1162(2) 0.6640(3) 0.5166(3) 0.0295(12) Uani 1 1 d . . . . .
C61 C 0.3537(3) 0.6329(3) 0.6505(3) 0.0318(12) Uani 1 1 d . . . . .
H61 H 0.340852 0.650926 0.689774 0.038 Uiso 1 1 calc R U . . .
C21 C 0.1343(3) 0.7517(3) 0.3776(3) 0.0318(12) Uani 1 1 d . . . . .
C29 C 0.3062(3) 0.3432(4) 0.2371(3) 0.0389(14) Uani 1 1 d . . . . .
H29 H 0.290831 0.334882 0.185455 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3494(2) 0.3665(3) 0.3879(3) 0.0309(12) Uani 1 1 d . . . . .
C10 C 0.1733(3) 0.2623(4) 0.5301(3) 0.0405(14) Uani 1 1 d . . . . .
C28 C 0.3137(3) 0.4185(3) 0.2634(3) 0.0338(13) Uani 1 1 d . . . . .
C43 C 0.2559(3) 0.8181(3) 0.2676(3) 0.0322(12) Uani 1 1 d . . . . .
H43 H 0.225339 0.830878 0.221789 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0813(3) 0.7380(4) 0.5183(3) 0.0371(13) Uani 1 1 d . . . . .
H6A H 0.098106 0.779077 0.495642 0.056 Uiso 1 1 calc R U . . .
H6B H 0.086739 0.751481 0.569399 0.056 Uiso 1 1 calc R U . . .
H6C H 0.036576 0.731033 0.490950 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1995(3) 0.7683(4) 0.4308(3) 0.0372(13) Uani 1 1 d . . . . .
H24A H 0.196499 0.785165 0.477989 0.056 Uiso 1 1 calc R U . . .
H24B H 0.219087 0.808648 0.410493 0.056 Uiso 1 1 calc R U . . .
H24C H 0.225101 0.721738 0.438222 0.056 Uiso 1 1 calc R U . . .
C50 C 0.2518(3) 0.6983(4) 0.1528(3) 0.0401(14) Uani 1 1 d . . . . .
H50A H 0.234849 0.656420 0.118058 0.060 Uiso 1 1 calc R U . . .
H50B H 0.296993 0.702960 0.162055 0.060 Uiso 1 1 calc R U . . .
H50C H 0.230967 0.746321 0.131905 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0154(3) 0.7224(4) 0.2814(3) 0.0400(15) Uani 1 1 d . . . . .
H18 H -0.025437 0.711756 0.248177 0.048 Uiso 1 1 calc R U . . .
C19 C 0.0486(3) 0.7833(4) 0.2664(3) 0.0378(14) Uani 1 1 d . . . . .
C54 C 0.1683(3) 0.3599(4) 0.3174(3) 0.0361(13) Uani 1 1 d . . . . .
H54 H 0.191038 0.313151 0.325573 0.043 Uiso 1 1 calc R U . . .
C60 C 0.4181(3) 0.6247(3) 0.6616(3) 0.0331(12) Uani 1 1 d . . . . .
C9 C 0.1171(3) 0.3024(3) 0.4997(3) 0.0372(14) Uani 1 1 d . . . . .
H9 H 0.079995 0.274733 0.474467 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3092(3) 0.6156(3) 0.5850(3) 0.0299(12) Uani 1 1 d . . . . .
H62 H 0.266299 0.623115 0.579963 0.036 Uiso 1 1 calc R U . . .
C22 C -0.0004(3) 0.6141(4) 0.3592(3) 0.0426(15) Uani 1 1 d . . . . .
H22A H -0.018511 0.632317 0.395948 0.064 Uiso 1 1 calc R U . . .
H22B H 0.025562 0.568872 0.378254 0.064 Uiso 1 1 calc R U . . .
H22C H -0.034288 0.600593 0.313894 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3413(3) 0.2934(3) 0.3581(3) 0.0385(14) Uani 1 1 d . . . . .
H31 H 0.350416 0.250459 0.390202 0.046 Uiso 1 1 calc R U . . .
C30 C 0.3203(3) 0.2813(4) 0.2829(4) 0.0433(15) Uani 1 1 d . . . . .
H30 H 0.315741 0.230875 0.263439 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1084(3) 0.7968(3) 0.3158(3) 0.0350(13) Uani 1 1 d . . . . .
H20 H 0.132219 0.838185 0.306943 0.042 Uiso 1 1 calc R U . . .
C51 C 0.1055(3) 0.4945(3) 0.3007(3) 0.0345(13) Uani 1 1 d . . . . .
H51 H 0.083810 0.541993 0.293744 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2250(3) 0.4864(4) 0.1728(4) 0.0447(15) Uani 1 1 d . . . . .
H34A H 0.209756 0.437093 0.149475 0.067 Uiso 1 1 calc R U . . .
H34B H 0.213933 0.526930 0.135526 0.067 Uiso 1 1 calc R U . . .
H34C H 0.205494 0.497265 0.210252 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1701(3) 0.6751(4) 0.2138(3) 0.0391(14) Uani 1 1 d . . . . .
H49A H 0.150008 0.724932 0.198790 0.059 Uiso 1 1 calc R U . . .
H49B H 0.164174 0.659015 0.259791 0.059 Uiso 1 1 calc R U . . .
H49C H 0.151089 0.637194 0.175366 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3715(3) 0.7963(4) 0.5398(3) 0.0465(16) Uani 1 1 d . . . . .
H46A H 0.367995 0.852168 0.535377 0.070 Uiso 1 1 calc R U . . .
H46B H 0.402518 0.782793 0.587312 0.070 Uiso 1 1 calc R U . . .
H46C H 0.330623 0.774620 0.536548 0.070 Uiso 1 1 calc R U . . .
C55 C 0.1799(3) 0.4135(4) 0.3721(3) 0.0365(13) Uani 1 1 d . . . . .
H55 H 0.212000 0.402523 0.417302 0.044 Uiso 1 1 calc R U . . .
C52 C 0.0902(3) 0.4446(4) 0.2431(3) 0.0414(14) Uani 1 1 d . . . . .
H52 H 0.057721 0.457228 0.198723 0.050 Uiso 1 1 calc R U . . .
C38 C 0.4423(3) 0.3951(4) 0.4999(3) 0.0379(14) Uani 1 1 d . . . . .
H38A H 0.465592 0.352311 0.488477 0.057 Uiso 1 1 calc R U . . .
H38B H 0.455720 0.402405 0.553299 0.057 Uiso 1 1 calc R U . . .
H38C H 0.450605 0.441823 0.476568 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2845(3) 0.4260(4) 0.6176(3) 0.0399(14) Uani 1 1 d . . . . .
H15A H 0.315400 0.390514 0.649281 0.060 Uiso 1 1 calc R U . . .
H15B H 0.274824 0.465933 0.647949 0.060 Uiso 1 1 calc R U . . .
H15C H 0.301828 0.449642 0.582383 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2263(3) 0.3035(4) 0.5699(3) 0.0398(14) Uani 1 1 d . . . . .
H11 H 0.264262 0.276735 0.593283 0.048 Uiso 1 1 calc R U . . .
C57 C 0.1421(3) 0.2504(4) 0.2024(4) 0.0487(17) Uani 1 1 d . . . . .
H57A H 0.187394 0.259155 0.216164 0.073 Uiso 1 1 calc R U . . .
H57B H 0.127510 0.221243 0.156422 0.073 Uiso 1 1 calc R U . . .
H57C H 0.133252 0.221506 0.241448 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0213(3) 0.8307(4) 0.1979(3) 0.0484(17) Uani 1 1 d . . . . .
H23A H 0.036347 0.811186 0.159084 0.073 Uiso 1 1 calc R U . . .
H23B H 0.034415 0.884126 0.208524 0.073 Uiso 1 1 calc R U . . .
H23C H -0.024577 0.827610 0.181613 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3287(4) 0.4799(4) 0.1515(4) 0.0549(18) Uani 1 1 d . . . . .
H35A H 0.374189 0.480253 0.176343 0.082 Uiso 1 1 calc R U . . .
H35B H 0.316509 0.524306 0.118810 0.082 Uiso 1 1 calc R U . . .
H35C H 0.316565 0.432793 0.122566 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3595(3) 0.3082(4) 0.5135(4) 0.0465(16) Uani 1 1 d . . . . .
H37A H 0.314650 0.296027 0.495039 0.070 Uiso 1 1 calc R U . . .
H37B H 0.372095 0.320625 0.565982 0.070 Uiso 1 1 calc R U . . .
H37C H 0.383614 0.264002 0.506441 0.070 Uiso 1 1 calc R U . . .
C56 C 0.0597(4) 0.3393(4) 0.1234(3) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.019522 0.342625 0.132248 0.086 Uiso 1 1 calc R U . . .
H56B H 0.057901 0.297846 0.088457 0.086 Uiso 1 1 calc R U . . .
H56C H 0.068156 0.387849 0.102958 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1763(4) 0.1774(4) 0.5214(4) 0.065(2) Uani 1 1 d . . . . .
H14A H 0.158150 0.151869 0.554940 0.097 Uiso 1 1 calc R U . . .
H14B H 0.220183 0.161656 0.533101 0.097 Uiso 1 1 calc R U . . .
H14C H 0.152619 0.163192 0.470617 0.097 Uiso 1 1 calc R U . . .
C64 C 0.5279(3) 0.6508(6) 0.7280(4) 0.073(3) Uani 1 1 d . . . . .
H64A H 0.543115 0.600267 0.719802 0.110 Uiso 1 1 calc R U . . .
H64B H 0.553958 0.670328 0.776153 0.110 Uiso 1 1 calc R U . . .
H64C H 0.530157 0.686068 0.689448 0.110 Uiso 1 1 calc R U . . .
C63 C 0.4454(4) 0.6808(6) 0.7832(4) 0.086(3) Uani 1 1 d . . . . .
H63A H 0.428297 0.731712 0.766770 0.129 Uiso 1 1 calc R U . . .
H63B H 0.481884 0.685516 0.827982 0.129 Uiso 1 1 calc R U . . .
H63C H 0.413223 0.649445 0.793413 0.129 Uiso 1 1 calc R U . . .
C80 C 0.0099(8) 0.5949(12) 0.0996(12) 0.119(8) Uiso 0.5 1 d D U P A -1
H80A H 0.000160 0.649373 0.090396 0.178 Uiso 0.5 1 calc R U P A -1
H80B H 0.025675 0.574530 0.061627 0.178 Uiso 0.5 1 calc R U P A -1
H80C H 0.041977 0.588496 0.148027 0.178 Uiso 0.5 1 calc R U P A -1
C79 C -0.0483(6) 0.5524(8) 0.0975(8) 0.088(6) Uiso 0.5 1 d D U P A -1
C82 C -0.0747(9) 0.5653(11) 0.1491(10) 0.116(8) Uiso 0.5 1 d D U P A -1
H82 H -0.052403 0.596894 0.189426 0.140 Uiso 0.5 1 calc R U P A -1
C78 C -0.1309(9) 0.5370(13) 0.1484(12) 0.128(9) Uiso 0.5 1 d D U P A -1
H78 H -0.150296 0.552394 0.182949 0.154 Uiso 0.5 1 calc R U P A -1
C83 C -0.1570(9) 0.4853(12) 0.0948(11) 0.115(8) Uiso 0.5 1 d D U P A -1
H83 H -0.196412 0.463187 0.090969 0.139 Uiso 0.5 1 calc R U P A -1
C65 C -0.1286(8) 0.4650(11) 0.0475(10) 0.103(7) Uiso 0.5 1 d D U P A -1
H65 H -0.147147 0.425913 0.012853 0.123 Uiso 0.5 1 calc R U P A -1
C81 C -0.0741(8) 0.4972(10) 0.0460(10) 0.100(6) Uiso 0.5 1 d D U P A -1
H81 H -0.055083 0.482159 0.011033 0.120 Uiso 0.5 1 calc R U P A -1
C66 C 0.4712(12) 1.0844(16) 0.2328(11) 0.027(6) Uiso 0.25 1 d D U P B -1
H66A H 0.436876 1.055109 0.198546 0.040 Uiso 0.25 1 calc R U P B -1
H66B H 0.511463 1.064886 0.231390 0.040 Uiso 0.25 1 calc R U P B -1
H66C H 0.466981 1.138526 0.218590 0.040 Uiso 0.25 1 calc R U P B -1
C67 C 0.4687(10) 1.0764(18) 0.3094(11) 0.051(7) Uiso 0.25 1 d D U P B -1
H67A H 0.491123 1.028836 0.330986 0.061 Uiso 0.25 1 calc R U P B -1
H67B H 0.492027 1.119699 0.339135 0.061 Uiso 0.25 1 calc R U P B -1
C68 C 0.4052(10) 1.0739(19) 0.3171(11) 0.056(7) Uiso 0.25 1 d D U P B -1
H68A H 0.381474 1.030880 0.287086 0.067 Uiso 0.25 1 calc R U P B -1
H68B H 0.382743 1.121734 0.296251 0.067 Uiso 0.25 1 calc R U P B -1
C69 C 0.4041(9) 1.0649(16) 0.3944(10) 0.044(6) Uiso 0.25 1 d D U P B -1
H69B H 0.431788 1.103989 0.426294 0.053 Uiso 0.25 1 calc R U P B -1
H69A H 0.420834 1.013842 0.413275 0.053 Uiso 0.25 1 calc R U P B -1
C70 C 0.3383(9) 1.0733(16) 0.3981(11) 0.047(6) Uiso 0.25 1 d D U P B -1
H70A H 0.320008 1.122122 0.374518 0.057 Uiso 0.25 1 calc R U P B -1
H70B H 0.311787 1.031061 0.370266 0.057 Uiso 0.25 1 calc R U P B -1
C71 C 0.3378(15) 1.072(2) 0.4757(13) 0.076(10) Uiso 0.25 1 d D U P B -1
H71A H 0.302599 1.040946 0.478274 0.114 Uiso 0.25 1 calc R U P B -1
H71B H 0.333033 1.124682 0.491285 0.114 Uiso 0.25 1 calc R U P B -1
H71C H 0.377269 1.050656 0.508088 0.114 Uiso 0.25 1 calc R U P B -1
C72 C 0.4738(16) 1.1081(19) 0.2298(15) 0.048(9) Uiso 0.25 1 d D U P C -2
H72A H 0.439692 1.089402 0.186948 0.073 Uiso 0.25 1 calc R U P C -2
H72B H 0.512760 1.110363 0.217904 0.073 Uiso 0.25 1 calc R U P C -2
H72C H 0.463449 1.159436 0.242821 0.073 Uiso 0.25 1 calc R U P C -2
C73 C 0.482(2) 1.055(3) 0.294(2) 0.126(18) Uiso 0.25 1 d D U P C -2
H73A H 0.478986 1.001476 0.275309 0.152 Uiso 0.25 1 calc R U P C -2
H73B H 0.525263 1.061719 0.328947 0.152 Uiso 0.25 1 calc R U P C -2
C74 C 0.4371(17) 1.066(3) 0.3326(16) 0.097(12) Uiso 0.25 1 d D U P C -2
H74A H 0.396741 1.044040 0.300855 0.117 Uiso 0.25 1 calc R U P C -2
H74B H 0.430674 1.121645 0.334872 0.117 Uiso 0.25 1 calc R U P C -2
C75 C 0.4484(15) 1.035(2) 0.4081(14) 0.081(10) Uiso 0.25 1 d D U P C -2
H75B H 0.490216 1.051483 0.441185 0.097 Uiso 0.25 1 calc R U P C -2
H75A H 0.447117 0.978555 0.407031 0.097 Uiso 0.25 1 calc R U P C -2
C76 C 0.3978(15) 1.066(2) 0.4357(16) 0.097(12) Uiso 0.25 1 d D U P C -2
H76A H 0.392285 1.121316 0.424227 0.117 Uiso 0.25 1 calc R U P C -2
H76B H 0.357686 1.040153 0.408919 0.117 Uiso 0.25 1 calc R U P C -2
C77 C 0.4113(18) 1.055(2) 0.5162(15) 0.091(12) Uiso 0.25 1 d D U P C -2
H77A H 0.380636 1.019857 0.524294 0.136 Uiso 0.25 1 calc R U P C -2
H77B H 0.408621 1.104764 0.538927 0.136 Uiso 0.25 1 calc R U P C -2
H77C H 0.453647 1.034241 0.538265 0.136 Uiso 0.25 1 calc R U P C -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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
N2 Zn1 N7 102.53(17) . . ?
N1 Zn1 N2 90.45(17) . . ?
N1 Zn1 N7 112.37(18) . . ?
C1 Zn1 N2 120.03(19) . . ?
C1 Zn1 N7 104.01(19) . . ?
C1 Zn1 N1 125.5(2) . . ?
N3 P1 N4 86.6(2) . . ?
C1 P1 N4 113.8(2) . . ?
C1 P1 N3 107.1(2) . . ?
C3 N2 Zn1 121.7(4) . . ?
C3 N2 C7 119.9(4) . . ?
C7 N2 Zn1 118.3(3) . . ?
C25 N4 P1 115.7(3) . . ?
C27 N4 P1 121.0(3) . . ?
C27 N4 C25 115.5(4) . . ?
C51 N7 Zn1 128.7(4) . . ?
C51 N7 C55 114.7(5) . . ?
C55 N7 Zn1 115.5(3) . . ?
C16 N1 Zn1 120.9(3) . . ?
C5 N1 Zn1 121.1(4) . . ?
C5 N1 C16 117.5(5) . . ?
C39 N3 P1 123.6(3) . . ?
C39 N3 C26 111.7(4) . . ?
C26 N3 P1 114.7(3) . . ?
C58 N5 C1 123.2(4) . . ?
C58 N5 C62 115.6(4) . . ?
C62 N5 C1 121.2(4) . . ?
C53 N8 C57 120.5(5) . . ?
C53 N8 C56 120.0(6) . . ?
C56 N8 C57 119.2(5) . . ?
C60 N6 C64 119.5(5) . . ?
C60 N6 C63 118.3(5) . . ?
C64 N6 C63 119.6(5) . . ?
N2 C3 C2 119.5(5) . . ?
N2 C3 C4 124.1(5) . . ?
C4 C3 C2 116.3(5) . . ?
N5 C58 H58 118.2 . . ?
C59 C58 N5 123.6(5) . . ?
C59 C58 H58 118.2 . . ?
C17 C16 N1 120.0(5) . . ?
C21 C16 N1 119.7(5) . . ?
C21 C16 C17 120.2(5) . . ?
C8 C7 N2 118.1(5) . . ?
C12 C7 N2 121.0(5) . . ?
C12 C7 C8 120.6(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
C40 C39 N3 118.6(4) . . ?
C40 C39 C44 119.2(5) . . ?
C44 C39 N3 122.1(5) . . ?
N4 C25 H25A 110.1 . . ?
N4 C25 H25B 110.1 . . ?
N4 C25 C26 108.2(4) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
P1 C1 Zn1 115.0(3) . . ?
N5 C1 Zn1 120.5(3) . . ?
N5 C1 P1 124.2(4) . . ?
C32 C27 N4 119.2(5) . . ?
C32 C27 C28 119.6(5) . . ?
C28 C27 N4 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C42 C41 C40 121.2(5) . . ?
C39 C40 C41 119.3(5) . . ?
C39 C40 C45 122.2(5) . . ?
C41 C40 C45 118.5(5) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.5(6) . . ?
C43 C42 H42 120.2 . . ?
C40 C45 H45 107.5 . . ?
C40 C45 C47 111.6(5) . . ?
C40 C45 C46 111.9(5) . . ?
C47 C45 H45 107.5 . . ?
C47 C45 C46 110.5(5) . . ?
C46 C45 H45 107.5 . . ?
C7 C8 C13 120.6(5) . . ?
C9 C8 C7 118.6(5) . . ?
C9 C8 C13 120.8(5) . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C44 C48 122.7(5) . . ?
C43 C44 C39 119.6(5) . . ?
C43 C44 C48 117.7(5) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C12 C15 120.7(5) . . ?
C11 C12 C7 118.7(5) . . ?
C11 C12 C15 120.6(5) . . ?
C58 C59 C60 120.8(5) . . ?
C16 C17 C22 121.1(5) . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 C22 120.3(5) . . ?
N3 C26 C25 106.6(4) . . ?
N3 C26 H26A 110.4 . . ?
N3 C26 H26B 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C3 C4 H4 116.3 . . ?
C3 C4 C5 127.4(5) . . ?
C5 C4 H4 116.3 . . ?
C32 C36 H36 107.7 . . ?
C32 C36 C37 113.5(5) . . ?
C38 C36 H36 107.7 . . ?
C38 C36 C32 111.3(5) . . ?
C38 C36 C37 108.7(5) . . ?
C37 C36 H36 107.7 . . ?
C44 C48 H48 107.6 . . ?
C44 C48 C50 111.3(5) . . ?
C50 C48 H48 107.6 . . ?
C49 C48 C44 111.3(5) . . ?
C49 C48 H48 107.6 . . ?
C49 C48 C50 111.3(5) . . ?
C28 C33 H33 107.2 . . ?
C28 C33 C34 110.2(5) . . ?
C28 C33 C35 113.1(5) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 111.5(5) . . ?
C35 C33 H33 107.2 . . ?
N8 C53 C54 121.3(6) . . ?
N8 C53 C52 122.8(5) . . ?
C52 C53 C54 115.9(5) . . ?
N1 C5 C4 124.6(5) . . ?
N1 C5 C6 119.2(5) . . ?
C4 C5 C6 116.1(5) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C62 C61 C60 121.8(5) . . ?
C16 C21 C24 119.9(5) . . ?
C20 C21 C16 119.4(5) . . ?
C20 C21 C24 120.7(5) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C30 C29 C28 122.4(6) . . ?
C27 C32 C36 120.5(5) . . ?
C31 C32 C27 119.2(5) . . ?
C31 C32 C36 120.2(5) . . ?
C9 C10 C14 121.2(6) . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 C14 120.8(6) . . ?
C27 C28 C33 123.2(5) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 C33 118.6(5) . . ?
C42 C43 C44 121.2(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(5) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 117.2(5) . . ?
C18 C19 C23 120.8(6) . . ?
C20 C19 C23 122.0(6) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.2(6) . . ?
C55 C54 H54 120.4 . . ?
N6 C60 C59 121.8(5) . . ?
N6 C60 C61 123.0(5) . . ?
C61 C60 C59 115.2(5) . . ?
C8 C9 C10 121.9(6) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
N5 C62 H62 118.5 . . ?
C61 C62 N5 122.9(5) . . ?
C61 C62 H62 118.5 . . ?
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 . . ?
C32 C31 H31 119.2 . . ?
C30 C31 C32 121.7(6) . . ?
C30 C31 H31 119.2 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N7 C51 H51 117.7 . . ?
N7 C51 C52 124.5(6) . . ?
C52 C51 H51 117.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C55 C54 125.2(5) . . ?
N7 C55 H55 117.4 . . ?
C54 C55 H55 117.4 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.5(6) . . ?
C51 C52 H52 119.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 H11 118.9 . . ?
C10 C11 C12 122.2(6) . . ?
C10 C11 H11 118.9 . . ?
N8 C57 H57A 109.5 . . ?
N8 C57 H57B 109.5 . . ?
N8 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C64 H64A 109.5 . . ?
N6 C64 H64B 109.5 . . ?
N6 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
C82 C79 C80 120.1(13) . . ?
C82 C79 C81 118.0(12) . . ?
C81 C79 C80 121.9(13) . . ?
C79 C82 H82 117.4 . . ?
C79 C82 C78 125.3(13) . . ?
C78 C82 H82 117.4 . . ?
C82 C78 H78 122.5 . . ?
C83 C78 C82 114.9(13) . . ?
C83 C78 H78 122.5 . . ?
C78 C83 H83 119.5 . . ?
C65 C83 C78 121.0(13) . . ?
C65 C83 H83 119.5 . . ?
C83 C65 H65 118.3 . . ?
C83 C65 C81 123.4(13) . . ?
C81 C65 H65 118.3 . . ?
C79 C81 H81 121.7 . . ?
C65 C81 C79 116.6(12) . . ?
C65 C81 H81 121.7 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C66 C67 H67A 108.1 . . ?
C66 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C68 C67 C66 116.9(16) . . ?
C68 C67 H67A 108.1 . . ?
C68 C67 H67B 108.1 . . ?
C67 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
C67 C68 C69 115.6(16) . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
C68 C69 H69B 109.2 . . ?
C68 C69 H69A 109.2 . . ?
C68 C69 C70 111.9(15) . . ?
H69B C69 H69A 107.9 . . ?
C70 C69 H69B 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C71 C70 C69 112.3(16) . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 H73A 108.6 . . ?
C72 C73 H73B 108.6 . . ?
H73A C73 H73B 107.6 . . ?
C74 C73 C72 115(2) . . ?
C74 C73 H73A 108.6 . . ?
C74 C73 H73B 108.6 . . ?
C73 C74 H74A 106.8 . . ?
C73 C74 H74B 106.8 . . ?
C73 C74 C75 122(2) . . ?
H74A C74 H74B 106.7 . . ?
C75 C74 H74A 106.8 . . ?
C75 C74 H74B 106.8 . . ?
C74 C75 H75B 110.1 . . ?
C74 C75 H75A 110.1 . . ?
C74 C75 C76 108.2(18) . . ?
H75B C75 H75A 108.4 . . ?
C76 C75 H75B 110.1 . . ?
C76 C75 H75A 110.1 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C77 C76 C75 113.8(19) . . ?
C77 C76 H76A 108.8 . . ?
C77 C76 H76B 108.8 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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 N2 2.065(4) . ?
Zn1 N7 2.087(4) . ?
Zn1 N1 2.049(5) . ?
Zn1 C1 1.991(5) . ?
P1 N4 1.793(5) . ?
P1 N3 1.791(5) . ?
P1 C1 1.735(5) . ?
N2 C3 1.325(7) . ?
N2 C7 1.428(7) . ?
N4 C25 1.464(6) . ?
N4 C27 1.428(7) . ?
N7 C51 1.351(7) . ?
N7 C55 1.355(8) . ?
N1 C16 1.434(7) . ?
N1 C5 1.331(7) . ?
N3 C39 1.437(7) . ?
N3 C26 1.452(7) . ?
N5 C58 1.372(7) . ?
N5 C1 1.427(6) . ?
N5 C62 1.380(7) . ?
N8 C53 1.363(7) . ?
N8 C57 1.458(9) . ?
N8 C56 1.455(8) . ?
N6 C60 1.377(7) . ?
N6 C64 1.433(8) . ?
N6 C63 1.445(8) . ?
C3 C2 1.531(7) . ?
C3 C4 1.399(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(7) . ?
C16 C17 1.394(8) . ?
C16 C21 1.393(8) . ?
C7 C8 1.409(8) . ?
C7 C12 1.395(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C8 1.504(8) . ?
C39 C40 1.398(8) . ?
C39 C44 1.412(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.506(8) . ?
C27 C32 1.405(8) . ?
C27 C28 1.416(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.400(8) . ?
C41 C42 1.378(8) . ?
C40 C45 1.518(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(8) . ?
C45 H45 1.0000 . ?
C45 C47 1.529(8) . ?
C45 C46 1.533(8) . ?
C8 C9 1.392(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44 C48 1.535(8) . ?
C44 C43 1.392(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 C15 1.507(8) . ?
C12 C11 1.394(8) . ?
C59 C60 1.414(7) . ?
C17 C18 1.391(8) . ?
C17 C22 1.504(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.402(7) . ?
C36 H36 1.0000 . ?
C36 C32 1.524(8) . ?
C36 C38 1.520(8) . ?
C36 C37 1.543(8) . ?
C48 H48 1.0000 . ?
C48 C50 1.537(7) . ?
C48 C49 1.526(8) . ?
C33 H33 1.0000 . ?
C33 C28 1.510(8) . ?
C33 C34 1.515(8) . ?
C33 C35 1.523(8) . ?
C53 C54 1.410(8) . ?
C53 C52 1.401(9) . ?
C5 C6 1.520(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.405(8) . ?
C61 C62 1.361(7) . ?
C21 C24 1.517(8) . ?
C21 C20 1.386(8) . ?
C29 H29 0.9500 . ?
C29 C28 1.400(8) . ?
C29 C30 1.364(9) . ?
C32 C31 1.387(8) . ?
C10 C9 1.396(8) . ?
C10 C11 1.389(9) . ?
C10 C14 1.497(9) . ?
C43 H43 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.388(9) . ?
C19 C20 1.390(8) . ?
C19 C23 1.506(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(8) . ?
C9 H9 0.9500 . ?
C62 H62 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.384(9) . ?
C30 H30 0.9500 . ?
C20 H20 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.362(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C55 H55 0.9500 . ?
C52 H52 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C79 1.498(8) . ?
C79 C82 1.338(11) . ?
C79 C81 1.368(11) . ?
C82 H82 0.9500 . ?
C82 C78 1.357(11) . ?
C78 H78 0.9500 . ?
C78 C83 1.352(11) . ?
C83 H83 0.9500 . ?
C83 C65 1.326(11) . ?
C65 H65 0.9500 . ?
C65 C81 1.361(11) . ?
C81 H81 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.502(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.491(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(13) . ?
C69 H69B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 C70 1.519(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.498(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.503(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.469(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.491(13) . ?
C75 H75B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 C76 1.511(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.490(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
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 C2 -171.0(3) . . . . ?
Zn1 N2 C3 C4 12.3(7) . . . . ?
Zn1 N2 C7 C8 -88.6(5) . . . . ?
Zn1 N2 C7 C12 86.3(5) . . . . ?
Zn1 N7 C51 C52 169.8(4) . . . . ?
Zn1 N7 C55 C54 -171.1(5) . . . . ?
Zn1 N1 C16 C17 98.3(5) . . . . ?
Zn1 N1 C16 C21 -81.0(6) . . . . ?
Zn1 N1 C5 C4 -14.7(7) . . . . ?
Zn1 N1 C5 C6 168.0(4) . . . . ?
P1 N4 C25 C26 -11.6(5) . . . . ?
P1 N4 C27 C32 -105.6(5) . . . . ?
P1 N4 C27 C28 75.7(6) . . . . ?
P1 N3 C39 C40 124.9(4) . . . . ?
P1 N3 C39 C44 -59.4(6) . . . . ?
P1 N3 C26 C25 -31.2(5) . . . . ?
N2 C3 C4 C5 16.3(9) . . . . ?
N2 C7 C8 C13 -7.0(7) . . . . ?
N2 C7 C8 C9 171.7(5) . . . . ?
N2 C7 C12 C15 6.1(8) . . . . ?
N2 C7 C12 C11 -171.8(5) . . . . ?
N4 P1 N3 C39 163.8(4) . . . . ?
N4 P1 N3 C26 21.1(4) . . . . ?
N4 P1 C1 Zn1 -131.3(3) . . . . ?
N4 P1 C1 N5 53.9(5) . . . . ?
N4 C25 C26 N3 25.6(6) . . . . ?
N4 C27 C32 C36 3.3(7) . . . . ?
N4 C27 C32 C31 -175.6(5) . . . . ?
N4 C27 C28 C33 -5.0(8) . . . . ?
N4 C27 C28 C29 176.0(5) . . . . ?
N7 C51 C52 C53 -2.5(9) . . . . ?
N1 C16 C17 C18 -178.7(5) . . . . ?
N1 C16 C17 C22 4.3(8) . . . . ?
N1 C16 C21 C24 -1.5(8) . . . . ?
N1 C16 C21 C20 179.4(5) . . . . ?
N3 P1 N4 C25 -4.6(4) . . . . ?
N3 P1 N4 C27 -152.5(4) . . . . ?
N3 P1 C1 Zn1 134.8(3) . . . . ?
N3 P1 C1 N5 -40.0(5) . . . . ?
N3 C39 C40 C41 175.1(5) . . . . ?
N3 C39 C40 C45 -5.4(7) . . . . ?
N3 C39 C44 C48 2.6(8) . . . . ?
N3 C39 C44 C43 -175.7(5) . . . . ?
N5 C58 C59 C60 1.4(8) . . . . ?
N8 C53 C54 C55 178.9(5) . . . . ?
N8 C53 C52 C51 -178.6(6) . . . . ?
C3 N2 C7 C8 88.1(6) . . . . ?
C3 N2 C7 C12 -96.9(6) . . . . ?
C3 C4 C5 N1 -15.1(9) . . . . ?
C3 C4 C5 C6 162.4(5) . . . . ?
C58 N5 C1 Zn1 160.1(4) . . . . ?
C58 N5 C1 P1 -25.4(7) . . . . ?
C58 N5 C62 C61 2.2(8) . . . . ?
C58 C59 C60 N6 -178.4(6) . . . . ?
C58 C59 C60 C61 2.0(8) . . . . ?
C16 N1 C5 C4 173.4(5) . . . . ?
C16 N1 C5 C6 -4.0(7) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C16 C21 C20 C19 -0.5(9) . . . . ?
C7 N2 C3 C2 12.4(7) . . . . ?
C7 N2 C3 C4 -164.3(5) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C7 C12 C11 C10 0.5(9) . . . . ?
C13 C8 C9 C10 178.9(5) . . . . ?
C39 N3 C26 C25 -178.2(4) . . . . ?
C39 C40 C45 C47 113.1(6) . . . . ?
C39 C40 C45 C46 -122.5(6) . . . . ?
C39 C44 C48 C50 -121.7(6) . . . . ?
C39 C44 C48 C49 113.5(6) . . . . ?
C39 C44 C43 C42 0.6(8) . . . . ?
C25 N4 C27 C32 106.5(6) . . . . ?
C25 N4 C27 C28 -72.2(6) . . . . ?
C1 P1 N4 C25 -111.8(4) . . . . ?
C1 P1 N4 C27 100.3(4) . . . . ?
C1 P1 N3 C39 -82.3(4) . . . . ?
C1 P1 N3 C26 135.0(4) . . . . ?
C1 N5 C58 C59 178.8(5) . . . . ?
C1 N5 C62 C61 180.0(5) . . . . ?
C27 N4 C25 C26 138.1(5) . . . . ?
C27 C32 C31 C30 -1.2(9) . . . . ?
C41 C40 C45 C47 -67.3(7) . . . . ?
C41 C40 C45 C46 57.1(7) . . . . ?
C41 C42 C43 C44 -0.3(9) . . . . ?
C40 C39 C44 C48 178.2(5) . . . . ?
C40 C39 C44 C43 -0.1(8) . . . . ?
C40 C41 C42 C43 -0.5(9) . . . . ?
C42 C41 C40 C39 1.0(8) . . . . ?
C42 C41 C40 C45 -178.5(5) . . . . ?
C8 C7 C12 C15 -179.0(5) . . . . ?
C8 C7 C12 C11 3.0(8) . . . . ?
C44 C39 C40 C41 -0.7(8) . . . . ?
C44 C39 C40 C45 178.8(5) . . . . ?
C2 C3 C4 C5 -160.4(5) . . . . ?
C12 C7 C8 C13 178.0(5) . . . . ?
C12 C7 C8 C9 -3.3(8) . . . . ?
C17 C16 C21 C24 179.2(5) . . . . ?
C17 C16 C21 C20 0.2(8) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C17 C18 C19 C23 178.7(6) . . . . ?
C26 N3 C39 C40 -91.4(6) . . . . ?
C26 N3 C39 C44 84.2(6) . . . . ?
C36 C32 C31 C30 179.9(5) . . . . ?
C48 C44 C43 C42 -177.8(5) . . . . ?
C53 C54 C55 N7 1.7(9) . . . . ?
C5 N1 C16 C17 -89.7(7) . . . . ?
C5 N1 C16 C21 91.0(6) . . . . ?
C21 C16 C17 C18 0.5(9) . . . . ?
C21 C16 C17 C22 -176.5(5) . . . . ?
C32 C27 C28 C33 176.3(5) . . . . ?
C32 C27 C28 C29 -2.7(8) . . . . ?
C32 C31 C30 C29 -1.1(9) . . . . ?
C28 C27 C32 C36 -178.0(5) . . . . ?
C28 C27 C32 C31 3.1(8) . . . . ?
C28 C29 C30 C31 1.5(9) . . . . ?
C43 C44 C48 C50 56.6(7) . . . . ?
C43 C44 C48 C49 -68.2(6) . . . . ?
C24 C21 C20 C19 -179.6(5) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C54 C53 C52 C51 1.9(8) . . . . ?
C60 C61 C62 N5 1.2(9) . . . . ?
C9 C10 C11 C12 -3.5(9) . . . . ?
C62 N5 C58 C59 -3.5(8) . . . . ?
C62 N5 C1 Zn1 -17.5(6) . . . . ?
C62 N5 C1 P1 157.0(4) . . . . ?
C62 C61 C60 N6 177.1(6) . . . . ?
C62 C61 C60 C59 -3.2(8) . . . . ?
C22 C17 C18 C19 176.1(6) . . . . ?
C30 C29 C28 C27 0.4(9) . . . . ?
C30 C29 C28 C33 -178.7(6) . . . . ?
C51 N7 C55 C54 -1.9(8) . . . . ?
C34 C33 C28 C27 -108.8(6) . . . . ?
C34 C33 C28 C29 70.2(7) . . . . ?
C55 N7 C51 C52 2.4(8) . . . . ?
C52 C53 C54 C55 -1.5(8) . . . . ?
C38 C36 C32 C27 -79.4(6) . . . . ?
C38 C36 C32 C31 99.5(6) . . . . ?
C15 C12 C11 C10 -177.5(6) . . . . ?
C11 C10 C9 C8 3.2(9) . . . . ?
C57 N8 C53 C54 2.5(9) . . . . ?
C57 N8 C53 C52 -177.0(6) . . . . ?
C23 C19 C20 C21 -177.9(6) . . . . ?
C35 C33 C28 C27 125.6(6) . . . . ?
C35 C33 C28 C29 -55.4(7) . . . . ?
C37 C36 C32 C27 157.6(5) . . . . ?
C37 C36 C32 C31 -23.5(8) . . . . ?
C56 N8 C53 C54 177.2(6) . . . . ?
C56 N8 C53 C52 -2.4(9) . . . . ?
C14 C10 C9 C8 -177.9(6) . . . . ?
C14 C10 C11 C12 177.5(6) . . . . ?
C64 N6 C60 C59 14.1(10) . . . . ?
C64 N6 C60 C61 -166.2(7) . . . . ?
C63 N6 C60 C59 176.0(7) . . . . ?
C63 N6 C60 C61 -4.4(10) . . . . ?
C80 C79 C82 C78 172.2(18) . . . . ?
C80 C79 C81 C65 -177.1(15) . . . . ?
C79 C82 C78 C83 8(3) . . . . ?
C82 C79 C81 C65 6(2) . . . . ?
C82 C78 C83 C65 0(4) . . . . ?
C78 C83 C65 C81 -4(4) . . . . ?
C83 C65 C81 C79 1(3) . . . . ?
C81 C79 C82 C78 -11(3) . . . . ?
C66 C67 C68 C69 179(3) . . . . ?
C67 C68 C69 C70 173(3) . . . . ?
C68 C69 C70 C71 -174(3) . . . . ?
C72 C73 C74 C75 -162(4) . . . . ?
C73 C74 C75 C76 172(4) . . . . ?
C74 C75 C76 C77 -166(4) . . . . ?
