#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:57:18 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575210.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_1575210
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         'C56 H79 N6 P Zn'
_chemical_formula_sum            'C56 H79 N6 P Zn'
_chemical_formula_weight         932.59
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.100(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.026(10)
_cell_length_b                   13.762(6)
_cell_length_c                   21.097(10)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.20
_cell_volume                     5385(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_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  0.1534
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            119121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_min         2.393
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1409 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.7456.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0805
_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)+(0.0052P)²+10.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8510
_reflns_number_total             12360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03342j2.cif
_cod_data_source_block           Complex_1a
_cod_depositor_comments
'Adding full bibliography for 1575210--1575219.cif.'
_cod_database_code               1575210
_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.
;
_shelx_estimated_absorpt_t_max   0.959
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1. Restrained distances
 C39-C57
 1.52 with sigma of 0.01
2. Others
 Fixed Sof: C39(0.25) H39(0.25) C57(0.25) H57A(0.25) H57B(0.25) H57C(0.25)
 C58(0.25) H58A(0.25) H58B(0.25) H58C(0.25) C0(0.75) H0(0.75) C40(0.75)
 H40A(0.75) H40B(0.75) H40C(0.75) C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C28(H28), C25(H25), C42(H42), C51(H51), C54(H54),
 C39(H39), C0(H0)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C35(H35),
 C36(H36), C37(H37), C47(H47), C48(H48), C49(H49)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C)
;
_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 0.80127(2) 0.53283(3) 0.47967(2) 0.02325(10) Uani 1 1 d . . . . .
P1 P 0.70130(5) 0.73753(6) 0.44019(5) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.82948(16) 0.5017(2) 0.57963(15) 0.0268(7) Uani 1 1 d . . . . .
N2 N 0.83270(15) 0.4114(2) 0.45401(15) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.76341(16) 0.6648(2) 0.36518(17) 0.0297(7) Uani 1 1 d . . . . .
N4 N 0.76846(19) 0.6820(3) 0.31455(19) 0.0439(9) Uani 1 1 d . . . . .
N5 N 0.62153(15) 0.7479(2) 0.36221(15) 0.0257(7) Uani 1 1 d . . . . .
N6 N 0.72487(15) 0.8506(2) 0.42267(15) 0.0250(7) Uani 1 1 d . . . . .
C2 C 0.8938(2) 0.4060(3) 0.6919(2) 0.0438(11) Uani 1 1 d . . . . .
H2A H 0.931611 0.452305 0.721475 0.066 Uiso 1 1 calc R U . . .
H2B H 0.912439 0.339598 0.704441 0.066 Uiso 1 1 calc R U . . .
H2C H 0.852277 0.414086 0.700602 0.066 Uiso 1 1 calc R U . . .
C3 C 0.87059(19) 0.4246(3) 0.61250(19) 0.0290(8) Uani 1 1 d . . . . .
C4 C 0.89338(19) 0.3578(3) 0.5777(2) 0.0302(9) Uani 1 1 d . . . . .
H4 H 0.928679 0.312696 0.608465 0.036 Uiso 1 1 calc R U . . .
C5 C 0.87215(19) 0.3469(2) 0.50432(19) 0.0269(8) Uani 1 1 d . . . . .
C6 C 0.8953(2) 0.2533(3) 0.4835(2) 0.0405(10) Uani 1 1 d . . . . .
H6A H 0.860287 0.202050 0.476551 0.061 Uiso 1 1 calc R U . . .
H6B H 0.942901 0.234143 0.521704 0.061 Uiso 1 1 calc R U . . .
H6C H 0.897818 0.263127 0.438689 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7975(2) 0.5543(3) 0.61667(19) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.8349(2) 0.6294(3) 0.6650(2) 0.0327(9) Uani 1 1 d . . . . .
C9 C 0.8018(2) 0.6749(3) 0.7010(2) 0.0418(10) Uani 1 1 d . . . . .
H9 H 0.826591 0.725162 0.734458 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7343(3) 0.6481(3) 0.6888(2) 0.0479(12) Uani 1 1 d . . . . .
H10 H 0.713091 0.678335 0.714749 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6972(2) 0.5774(3) 0.6389(2) 0.0470(11) Uani 1 1 d . . . . .
H11 H 0.649747 0.560971 0.629906 0.056 Uiso 1 1 calc R U . . .
C12 C 0.7270(2) 0.5290(3) 0.6010(2) 0.0371(9) Uani 1 1 d . . . . .
C13 C 0.9085(2) 0.6612(3) 0.6764(2) 0.0362(9) Uani 1 1 d . . . . .
H13 H 0.927714 0.608796 0.657219 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9027(3) 0.7534(4) 0.6345(3) 0.0646(15) Uani 1 1 d . . . . .
H15A H 0.868033 0.743446 0.583745 0.097 Uiso 1 1 calc R U . . .
H15B H 0.950034 0.769302 0.638741 0.097 Uiso 1 1 calc R U . . .
H15C H 0.886399 0.806964 0.653820 0.097 Uiso 1 1 calc R U . . .
C14 C 0.9624(2) 0.6755(4) 0.7557(2) 0.0584(13) Uani 1 1 d . . . . .
H14A H 0.948370 0.732300 0.774321 0.088 Uiso 1 1 calc R U . . .
H14B H 1.010707 0.685801 0.760800 0.088 Uiso 1 1 calc R U . . .
H14C H 0.962692 0.617665 0.782945 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6850(2) 0.4506(3) 0.5458(2) 0.0448(11) Uani 1 1 d . . . . .
H16 H 0.706688 0.445909 0.512736 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6961(3) 0.3517(3) 0.5828(3) 0.0645(15) Uani 1 1 d . . . . .
H17A H 0.747130 0.333463 0.604058 0.097 Uiso 1 1 calc R U . . .
H17B H 0.666771 0.302697 0.547360 0.097 Uiso 1 1 calc R U . . .
H17C H 0.681688 0.355682 0.620601 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6064(2) 0.4741(4) 0.4999(2) 0.0573(13) Uani 1 1 d . . . . .
H18A H 0.582076 0.474246 0.529744 0.086 Uiso 1 1 calc R U . . .
H18B H 0.584188 0.425079 0.462018 0.086 Uiso 1 1 calc R U . . .
H18C H 0.601687 0.538317 0.478040 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8052(2) 0.3843(3) 0.37933(19) 0.0303(8) Uani 1 1 d . . . . .
C20 C 0.8370(2) 0.4252(3) 0.3397(2) 0.0326(9) Uani 1 1 d . . . . .
C21 C 0.8093(2) 0.3975(3) 0.2676(2) 0.0448(11) Uani 1 1 d . . . . .
H21 H 0.830476 0.423216 0.240171 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7523(3) 0.3342(3) 0.2355(2) 0.0536(13) Uani 1 1 d . . . . .
H22 H 0.734340 0.316763 0.186489 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7211(2) 0.2960(3) 0.2752(2) 0.0458(11) Uani 1 1 d . . . . .
H23 H 0.681384 0.252740 0.252783 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7468(2) 0.3198(3) 0.3475(2) 0.0356(9) Uani 1 1 d . . . . .
C28 C 0.7105(2) 0.2760(3) 0.3886(2) 0.0431(11) Uani 1 1 d . . . . .
H28 H 0.740221 0.293295 0.440490 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7072(3) 0.1638(3) 0.3828(3) 0.0708(16) Uani 1 1 d . . . . .
H30A H 0.689335 0.137309 0.414573 0.106 Uiso 1 1 calc R U . . .
H30B H 0.755604 0.138220 0.397109 0.106 Uiso 1 1 calc R U . . .
H30C H 0.674706 0.144787 0.333108 0.106 Uiso 1 1 calc R U . . .
C29 C 0.6355(3) 0.3165(4) 0.3637(3) 0.0635(14) Uani 1 1 d . . . . .
H29A H 0.605390 0.301730 0.312629 0.095 Uiso 1 1 calc R U . . .
H29B H 0.638323 0.387099 0.370688 0.095 Uiso 1 1 calc R U . . .
H29C H 0.614235 0.286971 0.391621 0.095 Uiso 1 1 calc R U . . .
C25 C 0.9013(2) 0.4921(3) 0.3743(2) 0.0354(9) Uani 1 1 d . . . . .
H25 H 0.894612 0.533668 0.409623 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9094(2) 0.5605(3) 0.3206(2) 0.0528(12) Uani 1 1 d . . . . .
H27A H 0.946496 0.609284 0.347018 0.079 Uiso 1 1 calc R U . . .
H27B H 0.863338 0.593031 0.290755 0.079 Uiso 1 1 calc R U . . .
H27C H 0.923480 0.522596 0.289879 0.079 Uiso 1 1 calc R U . . .
C26 C 0.9719(2) 0.4355(3) 0.4161(2) 0.0509(12) Uani 1 1 d . . . . .
H26A H 0.976333 0.386748 0.384508 0.076 Uiso 1 1 calc R U . . .
H26B H 0.971680 0.403003 0.457324 0.076 Uiso 1 1 calc R U . . .
H26C H 1.012780 0.480464 0.433083 0.076 Uiso 1 1 calc R U . . .
C1 C 0.75668(19) 0.6493(2) 0.42313(19) 0.0265(8) Uani 1 1 d . . . . .
C31 C 0.6168(2) 0.8271(3) 0.3140(2) 0.0431(11) Uani 1 1 d . . . . .
H31A H 0.567774 0.855593 0.291189 0.052 Uiso 1 1 calc R U . . .
H31B H 0.627466 0.803012 0.275847 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6703(2) 0.9000(3) 0.35852(19) 0.0353(9) Uani 1 1 d . . . . .
H32A H 0.693007 0.929622 0.331359 0.042 Uiso 1 1 calc R U . . .
H32B H 0.646842 0.952064 0.372438 0.042 Uiso 1 1 calc R U . . .
C33 C 0.56333(19) 0.6805(3) 0.34186(19) 0.0271(8) Uani 1 1 d . . . . .
C34 C 0.5215(2) 0.6831(3) 0.3776(2) 0.0341(9) Uani 1 1 d . . . . .
C35 C 0.4651(2) 0.6169(3) 0.3567(2) 0.0443(11) Uani 1 1 d . . . . .
H35 H 0.436330 0.617174 0.380492 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4500(2) 0.5509(3) 0.3021(2) 0.0522(13) Uani 1 1 d . . . . .
H36 H 0.411784 0.505576 0.289232 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4902(2) 0.5510(3) 0.2665(2) 0.0435(11) Uani 1 1 d . . . . .
H37 H 0.478773 0.506532 0.228243 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5473(2) 0.6148(3) 0.2854(2) 0.0319(9) Uani 1 1 d . . . . .
C42 C 0.5886(2) 0.6130(3) 0.2422(2) 0.0358(9) Uani 1 1 d . . . . .
H42 H 0.627259 0.663477 0.262986 0.043 Uiso 1 1 calc R U . . .
C43 C 0.6253(3) 0.5155(3) 0.2471(3) 0.0536(12) Uani 1 1 d . . . . .
H43A H 0.588873 0.464020 0.228343 0.080 Uiso 1 1 calc R U . . .
H43B H 0.659623 0.501732 0.297332 0.080 Uiso 1 1 calc R U . . .
H43C H 0.651055 0.518208 0.218598 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5391(3) 0.6404(4) 0.1637(2) 0.0617(14) Uani 1 1 d . . . . .
H44A H 0.566801 0.640032 0.137118 0.092 Uiso 1 1 calc R U . . .
H44B H 0.519196 0.705410 0.161501 0.092 Uiso 1 1 calc R U . . .
H44C H 0.499668 0.593216 0.142182 0.092 Uiso 1 1 calc R U . . .
C45 C 0.77696(19) 0.9124(2) 0.47813(19) 0.0280(8) Uani 1 1 d . . . . .
C46 C 0.8408(2) 0.9328(3) 0.4755(2) 0.0343(9) Uani 1 1 d . . . . .
C47 C 0.8915(2) 0.9922(3) 0.5292(2) 0.0436(11) Uani 1 1 d . . . . .
H47 H 0.935821 1.005906 0.529192 0.052 Uiso 1 1 calc R U . . .
C48 C 0.8786(2) 1.0316(3) 0.5823(2) 0.0510(12) Uani 1 1 d . . . . .
H48 H 0.914084 1.071193 0.618596 0.061 Uiso 1 1 calc R U . . .
C49 C 0.8143(2) 1.0135(3) 0.5826(2) 0.0484(12) Uani 1 1 d . . . . .
H49 H 0.805395 1.041903 0.618738 0.058 Uiso 1 1 calc R U . . .
C50 C 0.7621(2) 0.9539(3) 0.5305(2) 0.0338(9) Uani 1 1 d . . . . .
C51 C 0.8555(2) 0.8944(3) 0.4163(2) 0.0412(10) Uani 1 1 d . . . . .
H51 H 0.811149 0.859655 0.380825 0.049 Uiso 1 1 calc R U . . .
C52 C 0.9171(3) 0.8210(4) 0.4460(3) 0.0707(16) Uani 1 1 d . . . . .
H52A H 0.961173 0.852768 0.481733 0.106 Uiso 1 1 calc R U . . .
H52B H 0.924872 0.795918 0.406724 0.106 Uiso 1 1 calc R U . . .
H52C H 0.904804 0.767152 0.468653 0.106 Uiso 1 1 calc R U . . .
C53 C 0.8706(3) 0.9773(4) 0.3761(3) 0.0673(15) Uani 1 1 d . . . . .
H53A H 0.829343 1.021768 0.355866 0.101 Uiso 1 1 calc R U . . .
H53B H 0.878137 0.950019 0.337259 0.101 Uiso 1 1 calc R U . . .
H53C H 0.913852 1.012734 0.409653 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6918(2) 0.9381(3) 0.5327(2) 0.0425(11) Uani 1 1 d . . . . .
H54 H 0.659776 0.898023 0.489898 0.051 Uiso 1 1 calc R U . . .
C55 C 0.7040(3) 0.8818(4) 0.5991(3) 0.0740(17) Uani 1 1 d . . . . .
H55A H 0.730169 0.821687 0.601913 0.111 Uiso 1 1 calc R U . . .
H55B H 0.657380 0.865905 0.596500 0.111 Uiso 1 1 calc R U . . .
H55C H 0.732310 0.921376 0.641928 0.111 Uiso 1 1 calc R U . . .
C56 C 0.6526(3) 1.0333(4) 0.5281(3) 0.0805(17) Uani 1 1 d . . . . .
H56A H 0.680843 1.071753 0.571556 0.121 Uiso 1 1 calc R U . . .
H56B H 0.605094 1.019257 0.523898 0.121 Uiso 1 1 calc R U . . .
H56C H 0.646773 1.069997 0.485880 0.121 Uiso 1 1 calc R U . . .
C39 C 0.5316(14) 0.751(2) 0.4454(17) 0.025(7) Uiso 0.25 1 d D . P A 1
H39 H 0.570668 0.796695 0.449797 0.030 Uiso 0.25 1 calc R U P A 1
C57 C 0.4662(12) 0.8181(17) 0.4146(13) 0.077(7) Uani 0.25 1 d D . P A 1
H57A H 0.425405 0.784796 0.415472 0.116 Uiso 0.25 1 calc R U P A 1
H57B H 0.453647 0.834999 0.364971 0.116 Uiso 0.25 1 calc R U P A 1
H57C H 0.477395 0.877425 0.443590 0.116 Uiso 0.25 1 calc R U P A 1
C58 C 0.5595(14) 0.7135(19) 0.5090(14) 0.089(9) Uani 0.25 1 d . . P A 1
H58A H 0.560188 0.761969 0.543301 0.134 Uiso 0.25 1 calc R U P A 1
H58B H 0.608910 0.692361 0.523073 0.134 Uiso 0.25 1 calc R U P A 1
H58C H 0.530627 0.657459 0.508664 0.134 Uiso 0.25 1 calc R U P A 1
C0 C 0.5350(5) 0.7604(7) 0.4324(5) 0.035(2) Uani 0.75 1 d . . P A 2
H0 H 0.588340 0.770629 0.459540 0.041 Uiso 0.75 1 calc R U P A 2
C40 C 0.5091(4) 0.7282(6) 0.4896(4) 0.0559(19) Uani 0.75 1 d . . P A 2
H40A H 0.524980 0.776571 0.528158 0.084 Uiso 0.75 1 calc R U P A 2
H40B H 0.530109 0.664866 0.509972 0.084 Uiso 0.75 1 calc R U P A 2
H40C H 0.456401 0.723453 0.465660 0.084 Uiso 0.75 1 calc R U P A 2
C41 C 0.5016(4) 0.8562(5) 0.4012(4) 0.0531(17) Uani 0.75 1 d . . P A 2
H41A H 0.449166 0.848588 0.373381 0.080 Uiso 0.75 1 calc R U P A 2
H41B H 0.520664 0.879688 0.369645 0.080 Uiso 0.75 1 calc R U P A 2
H41C H 0.512953 0.903055 0.440024 0.080 Uiso 0.75 1 calc R U 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'
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
N1 Zn1 N2 98.10(12) . . ?
N1 Zn1 C1 130.87(13) . . ?
C1 Zn1 N2 131.02(13) . . ?
N5 P1 N6 88.25(14) . . ?
N5 P1 C1 106.95(16) . . ?
N6 P1 C1 106.41(16) . . ?
C3 N1 Zn1 121.9(2) . . ?
C3 N1 C7 118.0(3) . . ?
C7 N1 Zn1 119.6(2) . . ?
C5 N2 Zn1 120.8(2) . . ?
C5 N2 C19 118.3(3) . . ?
C19 N2 Zn1 120.3(2) . . ?
N4 N3 C1 177.3(4) . . ?
C31 N5 P1 116.4(2) . . ?
C33 N5 P1 123.1(2) . . ?
C33 N5 C31 120.4(3) . . ?
C32 N6 P1 115.9(2) . . ?
C45 N6 P1 122.8(2) . . ?
C45 N6 C32 116.1(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
N1 C3 C2 119.7(3) . . ?
N1 C3 C4 123.3(3) . . ?
C4 C3 C2 117.0(3) . . ?
C3 C4 H4 115.1 . . ?
C3 C4 C5 129.9(3) . . ?
C5 C4 H4 115.1 . . ?
N2 C5 C4 124.3(3) . . ?
N2 C5 C6 120.1(3) . . ?
C4 C5 C6 115.6(3) . . ?
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 . . ?
C8 C7 N1 121.1(3) . . ?
C12 C7 N1 117.3(3) . . ?
C12 C7 C8 121.6(3) . . ?
C7 C8 C13 120.7(3) . . ?
C9 C8 C7 118.1(4) . . ?
C9 C8 C13 121.2(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C16 121.5(3) . . ?
C11 C12 C7 117.2(4) . . ?
C11 C12 C16 121.3(4) . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C15 110.7(3) . . ?
C8 C13 C14 112.7(3) . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.2(4) . . ?
C14 C13 H13 107.7 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C16 H16 106.7 . . ?
C12 C16 C17 110.2(4) . . ?
C17 C16 H16 106.7 . . ?
C18 C16 C12 113.8(4) . . ?
C18 C16 H16 106.7 . . ?
C18 C16 C17 112.2(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 119.0(3) . . ?
C24 C19 N2 119.6(3) . . ?
C24 C19 C20 121.4(3) . . ?
C19 C20 C25 121.5(3) . . ?
C21 C20 C19 117.7(4) . . ?
C21 C20 C25 120.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C28 122.5(3) . . ?
C23 C24 C19 118.2(4) . . ?
C23 C24 C28 119.2(4) . . ?
C24 C28 H28 107.8 . . ?
C24 C28 C30 111.4(4) . . ?
C30 C28 H28 107.8 . . ?
C29 C28 C24 112.1(4) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C30 109.9(4) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C25 H25 107.5 . . ?
C20 C25 C27 113.5(3) . . ?
C20 C25 C26 111.8(3) . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 108.7(3) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P1 C1 Zn1 126.19(19) . . ?
N3 C1 Zn1 118.1(3) . . ?
N3 C1 P1 115.7(3) . . ?
N5 C31 H31A 110.4 . . ?
N5 C31 H31B 110.4 . . ?
N5 C31 C32 106.5(3) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
N6 C32 C31 107.7(3) . . ?
N6 C32 H32A 110.2 . . ?
N6 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C34 C33 N5 119.1(3) . . ?
C34 C33 C38 120.8(3) . . ?
C38 C33 N5 120.1(3) . . ?
C33 C34 C39 128.8(11) . . ?
C33 C34 C0 119.6(4) . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 C39 113.1(10) . . ?
C35 C34 C0 122.2(5) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C42 122.7(3) . . ?
C37 C38 C33 118.7(3) . . ?
C37 C38 C42 118.6(3) . . ?
C38 C42 H42 107.5 . . ?
C38 C42 C43 112.7(3) . . ?
C38 C42 C44 110.7(3) . . ?
C43 C42 H42 107.5 . . ?
C43 C42 C44 110.7(4) . . ?
C44 C42 H42 107.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N6 117.6(3) . . ?
C46 C45 C50 121.5(3) . . ?
C50 C45 N6 120.8(3) . . ?
C45 C46 C51 122.3(3) . . ?
C47 C46 C45 117.8(4) . . ?
C47 C46 C51 119.9(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.3(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(4) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C54 123.2(3) . . ?
C49 C50 C45 118.4(4) . . ?
C49 C50 C54 118.4(4) . . ?
C46 C51 H51 107.7 . . ?
C46 C51 C52 110.8(4) . . ?
C46 C51 C53 111.7(3) . . ?
C52 C51 H51 107.7 . . ?
C52 C51 C53 111.2(4) . . ?
C53 C51 H51 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.6 . . ?
C50 C54 C56 112.3(4) . . ?
C55 C54 C50 111.1(4) . . ?
C55 C54 H54 107.6 . . ?
C55 C54 C56 110.4(4) . . ?
C56 C54 H54 107.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C34 C39 H39 101.7 . . ?
C57 C39 C34 104.7(19) . . ?
C57 C39 H39 101.7 . . ?
C58 C39 C34 119(2) . . ?
C58 C39 H39 101.7 . . ?
C58 C39 C57 124(3) . . ?
C39 C57 H57A 109.5 . . ?
C39 C57 H57B 109.5 . . ?
C39 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C39 C58 H58A 109.5 . . ?
C39 C58 H58B 109.5 . . ?
C39 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C34 C0 H0 107.2 . . ?
C34 C0 C40 112.2(7) . . ?
C40 C0 H0 107.2 . . ?
C41 C0 C34 114.0(7) . . ?
C41 C0 H0 107.2 . . ?
C41 C0 C40 108.7(6) . . ?
C0 C40 H40A 109.5 . . ?
C0 C40 H40B 109.5 . . ?
C0 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C0 C41 H41A 109.5 . . ?
C0 C41 H41B 109.5 . . ?
C0 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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 N1 1.950(3) . ?
Zn1 N2 1.964(3) . ?
Zn1 C1 1.954(3) . ?
P1 N5 1.715(3) . ?
P1 N6 1.725(3) . ?
P1 C1 1.832(4) . ?
N1 C3 1.338(4) . ?
N1 C7 1.443(4) . ?
N2 C5 1.332(4) . ?
N2 C19 1.448(4) . ?
N3 N4 1.147(4) . ?
N3 C1 1.312(4) . ?
N5 C31 1.461(5) . ?
N5 C33 1.430(4) . ?
N6 C32 1.465(4) . ?
N6 C45 1.444(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.529(5) . ?
C3 C4 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(5) . ?
C5 C6 1.514(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.404(5) . ?
C7 C12 1.402(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.514(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C12 C16 1.527(6) . ?
C13 H13 1.0000 . ?
C13 C15 1.519(6) . ?
C13 C14 1.529(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.530(6) . ?
C16 C18 1.506(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.411(5) . ?
C19 C24 1.404(5) . ?
C20 C21 1.400(5) . ?
C20 C25 1.510(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(5) . ?
C24 C28 1.525(5) . ?
C28 H28 1.0000 . ?
C28 C30 1.548(6) . ?
C28 C29 1.513(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.543(5) . ?
C25 C26 1.534(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.469(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.404(5) . ?
C33 C38 1.405(5) . ?
C34 C35 1.392(5) . ?
C34 C39 1.64(3) . ?
C34 C0 1.497(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(5) . ?
C38 C42 1.526(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.527(5) . ?
C42 C44 1.532(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.398(5) . ?
C45 C50 1.403(5) . ?
C46 C47 1.397(5) . ?
C46 C51 1.516(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.397(5) . ?
C50 C54 1.517(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.525(6) . ?
C51 C53 1.541(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.513(6) . ?
C54 C56 1.526(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C57 1.521(10) . ?
C39 C58 1.29(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C0 H0 1.0000 . ?
C0 C40 1.602(10) . ?
C0 C41 1.493(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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 N1 C3 C2 177.4(3) . . . . ?
Zn1 N1 C3 C4 -3.5(5) . . . . ?
Zn1 N1 C7 C8 -101.6(3) . . . . ?
Zn1 N1 C7 C12 76.9(4) . . . . ?
Zn1 N2 C5 C4 1.1(5) . . . . ?
Zn1 N2 C5 C6 179.4(3) . . . . ?
Zn1 N2 C19 C20 82.0(4) . . . . ?
Zn1 N2 C19 C24 -96.8(4) . . . . ?
P1 N5 C31 C32 -22.8(4) . . . . ?
P1 N5 C33 C34 74.0(4) . . . . ?
P1 N5 C33 C38 -107.8(4) . . . . ?
P1 N6 C32 C31 -16.1(4) . . . . ?
P1 N6 C45 C46 115.2(3) . . . . ?
P1 N6 C45 C50 -67.8(4) . . . . ?
N1 C3 C4 C5 -10.1(6) . . . . ?
N1 C7 C8 C9 -177.7(3) . . . . ?
N1 C7 C8 C13 3.5(5) . . . . ?
N1 C7 C12 C11 177.7(3) . . . . ?
N1 C7 C12 C16 -1.4(5) . . . . ?
N2 C19 C20 C21 180.0(3) . . . . ?
N2 C19 C20 C25 3.2(5) . . . . ?
N2 C19 C24 C23 179.3(3) . . . . ?
N2 C19 C24 C28 -0.1(6) . . . . ?
N5 P1 N6 C32 2.9(3) . . . . ?
N5 P1 N6 C45 156.7(3) . . . . ?
N5 P1 C1 Zn1 -125.9(2) . . . . ?
N5 P1 C1 N3 50.6(3) . . . . ?
N5 C31 C32 N6 22.8(4) . . . . ?
N5 C33 C34 C35 179.9(3) . . . . ?
N5 C33 C34 C39 -3.4(11) . . . . ?
N5 C33 C34 C0 4.3(6) . . . . ?
N5 C33 C38 C37 -179.4(3) . . . . ?
N5 C33 C38 C42 -1.6(5) . . . . ?
N6 P1 N5 C31 11.9(3) . . . . ?
N6 P1 N5 C33 -171.6(3) . . . . ?
N6 P1 C1 Zn1 140.8(2) . . . . ?
N6 P1 C1 N3 -42.6(3) . . . . ?
N6 C45 C46 C47 -179.8(3) . . . . ?
N6 C45 C46 C51 1.4(5) . . . . ?
N6 C45 C50 C49 -179.6(3) . . . . ?
N6 C45 C50 C54 -0.4(6) . . . . ?
C2 C3 C4 C5 169.1(4) . . . . ?
C3 N1 C7 C8 87.0(4) . . . . ?
C3 N1 C7 C12 -94.6(4) . . . . ?
C3 C4 C5 N2 11.4(6) . . . . ?
C3 C4 C5 C6 -167.0(4) . . . . ?
C5 N2 C19 C20 -106.3(4) . . . . ?
C5 N2 C19 C24 74.9(4) . . . . ?
C7 N1 C3 C2 -11.3(5) . . . . ?
C7 N1 C3 C4 167.8(3) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C7 C8 C13 C15 100.6(4) . . . . ?
C7 C8 C13 C14 -135.5(4) . . . . ?
C7 C12 C16 C17 92.1(4) . . . . ?
C7 C12 C16 C18 -140.8(4) . . . . ?
C8 C7 C12 C11 -3.9(6) . . . . ?
C8 C7 C12 C16 177.1(4) . . . . ?
C8 C9 C10 C11 -1.9(7) . . . . ?
C9 C8 C13 C15 -78.2(5) . . . . ?
C9 C8 C13 C14 45.7(5) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
C10 C11 C12 C7 0.9(6) . . . . ?
C10 C11 C12 C16 180.0(4) . . . . ?
C11 C12 C16 C17 -86.9(5) . . . . ?
C11 C12 C16 C18 40.1(6) . . . . ?
C12 C7 C8 C9 3.9(5) . . . . ?
C12 C7 C8 C13 -174.9(3) . . . . ?
C13 C8 C9 C10 177.8(4) . . . . ?
C19 N2 C5 C4 -170.5(3) . . . . ?
C19 N2 C5 C6 7.8(5) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C19 C20 C25 C27 -156.5(4) . . . . ?
C19 C20 C25 C26 80.1(5) . . . . ?
C19 C24 C28 C30 -126.7(4) . . . . ?
C19 C24 C28 C29 109.8(5) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
C20 C19 C24 C28 -178.9(4) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C20 C25 C27 26.9(5) . . . . ?
C21 C20 C25 C26 -96.5(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C22 C23 C24 C28 179.8(4) . . . . ?
C23 C24 C28 C30 53.9(5) . . . . ?
C23 C24 C28 C29 -69.6(5) . . . . ?
C24 C19 C20 C21 -1.3(6) . . . . ?
C24 C19 C20 C25 -178.0(3) . . . . ?
C25 C20 C21 C22 177.9(4) . . . . ?
C1 P1 N5 C31 -94.7(3) . . . . ?
C1 P1 N5 C33 81.8(3) . . . . ?
C1 P1 N6 C32 110.1(3) . . . . ?
C1 P1 N6 C45 -96.2(3) . . . . ?
C31 N5 C33 C34 -109.6(4) . . . . ?
C31 N5 C33 C38 68.5(5) . . . . ?
C32 N6 C45 C46 -91.1(4) . . . . ?
C32 N6 C45 C50 85.9(4) . . . . ?
C33 N5 C31 C32 160.6(3) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C33 C34 C39 C57 113.2(17) . . . . ?
C33 C34 C39 C58 -103(3) . . . . ?
C33 C34 C0 C40 -155.5(5) . . . . ?
C33 C34 C0 C41 80.4(7) . . . . ?
C33 C38 C42 C43 120.1(4) . . . . ?
C33 C38 C42 C44 -115.3(4) . . . . ?
C34 C33 C38 C37 -1.3(6) . . . . ?
C34 C33 C38 C42 176.5(3) . . . . ?
C34 C35 C36 C37 -1.1(7) . . . . ?
C35 C34 C39 C57 -70.0(19) . . . . ?
C35 C34 C39 C58 74(3) . . . . ?
C35 C34 C0 C40 29.1(8) . . . . ?
C35 C34 C0 C41 -95.0(7) . . . . ?
C35 C36 C37 C38 1.6(7) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
C36 C37 C38 C42 -178.3(4) . . . . ?
C37 C38 C42 C43 -62.1(5) . . . . ?
C37 C38 C42 C44 62.5(5) . . . . ?
C38 C33 C34 C35 1.7(6) . . . . ?
C38 C33 C34 C39 178.4(10) . . . . ?
C38 C33 C34 C0 -173.9(5) . . . . ?
C45 N6 C32 C31 -171.7(3) . . . . ?
C45 C46 C47 C48 -1.5(6) . . . . ?
C45 C46 C51 C52 -112.8(4) . . . . ?
C45 C46 C51 C53 122.6(4) . . . . ?
C45 C50 C54 C55 114.2(5) . . . . ?
C45 C50 C54 C56 -121.5(4) . . . . ?
C46 C45 C50 C49 -2.8(6) . . . . ?
C46 C45 C50 C54 176.5(4) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C47 C46 C51 C52 68.4(5) . . . . ?
C47 C46 C51 C53 -56.2(5) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C48 C49 C50 C45 0.4(6) . . . . ?
C48 C49 C50 C54 -178.8(4) . . . . ?
C49 C50 C54 C55 -66.5(5) . . . . ?
C49 C50 C54 C56 57.7(5) . . . . ?
C50 C45 C46 C47 3.3(6) . . . . ?
C50 C45 C46 C51 -175.6(4) . . . . ?
C51 C46 C47 C48 177.4(4) . . . . ?
C39 C34 C35 C36 -177.7(9) . . . . ?
C0 C34 C35 C36 175.0(5) . . . . ?
