#------------------------------------------------------------------------------
#$Date: 2021-11-25 00:57:55 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129302.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_7129302
loop_
_publ_author_name
'Jiang, Shengjie'
'Cai, Yanping'
'Carpentier, Ambre'
'del Rosal, Iker'
'Maron, Laurent'
'Xu, Xin'
_publ_section_title
;
 Nickel-catalyzed synthesis of Zn(i)--Zn(i) bonded compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05719G
_journal_year                    2021
_chemical_formula_moiety         'C62 H76 N4 P2 Zn2, C7 H8'
_chemical_formula_sum            'C69 H84 N4 P2 Zn2'
_chemical_formula_weight         1162.08
_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             2021-06-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.7740(10)
_cell_angle_beta                 93.3920(10)
_cell_angle_gamma                114.9870(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5584(5)
_cell_length_b                   13.8088(5)
_cell_length_c                   21.0026(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.19
_cell_volume                     3153.1(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0677
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            108875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.239
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1102 before and 0.0725 after correction. The Ratio of minimum to maximum transmission is 0.8762. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+6.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11444
_reflns_number_total             14487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05719g2.cif
_cod_data_source_block           Complex_2a
_cod_database_code               7129302
_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   0.919
_shelx_estimated_absorpt_t_min   0.861
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C64
 1.51 with sigma of 0.02
 C64-C65 = C64-C69 = C66-C67
 1.39 with sigma of 0.02
 C65-C66 = C67-C68 = C68-C69
 1.38 with sigma of 0.02
 C64-C66
 2.42 with sigma of 0.04
 C65-C67
 2.39 with sigma of 0.04
 C64-C68
 2.41 with sigma of 0.04
 C66-C68 = C67-C69
 2.4 with sigma of 0.04
 C63-C65 = C63-C69
 2.52 with sigma of 0.04
 C64-C65 \\sim C65-C66 \\sim C66-C67 \\sim C67-C68 \\sim C68-C69 \\sim C69-C64
 with sigma of 0.02
 C64-C68 \\sim C64-C66 \\sim C69-C67 \\sim C65-C69 \\sim C66-C68 \\sim C65-C67
 with sigma of 0.04
 C63-C69 \\sim C63-C65
 with sigma of 0.04
3. Restrained planarity
 C63, C64, C65, C66, C67, C68, C69
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C63, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C57(H57), C60(H60)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C37(H37A,H37B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C34(H34), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69)
6.d Fitted hexagon refined as free rotating group:
 C64(C65,C66,C67,C68,C69)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_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 0.93578(3) 0.76315(3) 0.80193(2) 0.01809(9) Uani 1 1 d . . . . .
Zn2 Zn 0.72602(3) 0.68606(3) 0.79623(2) 0.01638(9) Uani 1 1 d . . . . .
P1 P 0.87753(7) 1.09285(6) 0.74211(4) 0.02478(17) Uani 1 1 d . . . . .
P2 P 0.66998(7) 0.57090(6) 0.53058(4) 0.02028(15) Uani 1 1 d . . . . .
N1 N 1.0633(2) 0.7138(2) 0.79939(13) 0.0213(5) Uani 1 1 d . . . . .
N2 N 1.0432(2) 0.91936(19) 0.80138(12) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.6175(2) 0.64735(19) 0.86096(11) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.5964(2) 0.64767(19) 0.72095(11) 0.0170(4) Uani 1 1 d . . . . .
C1 C 1.2575(3) 0.7255(3) 0.7780(2) 0.0383(8) Uani 1 1 d . . . . .
H1A H 1.285659 0.719743 0.820836 0.057 Uiso 1 1 calc R U . . .
H1B H 1.325717 0.773745 0.761514 0.057 Uiso 1 1 calc R U . . .
H1C H 1.217526 0.651051 0.745751 0.057 Uiso 1 1 calc R U . . .
C2 C 1.1709(3) 0.7747(2) 0.78716(16) 0.0234(6) Uani 1 1 d . . . . .
C3 C 1.2113(3) 0.8834(2) 0.78208(15) 0.0237(6) Uani 1 1 d . . . . .
H3 H 1.288724 0.914946 0.771244 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1542(3) 0.9528(2) 0.79064(14) 0.0212(6) Uani 1 1 d . . . . .
C5 C 1.2284(3) 1.0689(2) 0.78568(16) 0.0274(6) Uani 1 1 d . . . . .
H5A H 1.187594 1.081582 0.749615 0.041 Uiso 1 1 calc R U . . .
H5B H 1.306600 1.076478 0.776284 0.041 Uiso 1 1 calc R U . . .
H5C H 1.239133 1.123882 0.827904 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9886(3) 0.9959(2) 0.80654(15) 0.0241(6) Uani 1 1 d . . . . .
H6A H 1.050648 1.073556 0.827545 0.029 Uiso 1 1 calc R U . . .
H6B H 0.927550 0.977955 0.835294 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9306(3) 0.9864(2) 0.73790(15) 0.0222(6) Uani 1 1 d . . . . .
H7A H 0.862382 0.911252 0.719247 0.027 Uiso 1 1 calc R U . . .
H7B H 0.989299 0.995200 0.707598 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8000(3) 1.0520(3) 0.65603(17) 0.0289(7) Uani 1 1 d . . . . .
C9 C 0.7998(4) 0.9694(3) 0.60385(18) 0.0381(8) Uani 1 1 d . . . . .
H9 H 0.839236 0.926761 0.611866 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7427(4) 0.9478(4) 0.53966(19) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.742742 0.890344 0.504205 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6857(4) 1.0101(4) 0.5274(2) 0.0458(10) Uani 1 1 d . . . . .
H11 H 0.646911 0.995684 0.483601 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6856(5) 1.0918(4) 0.5784(2) 0.0584(12) Uani 1 1 d . . . . .
H12 H 0.646753 1.134650 0.570087 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7421(4) 1.1129(4) 0.6426(2) 0.0520(11) Uani 1 1 d . . . . .
H13 H 0.741066 1.170100 0.677818 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7484(3) 1.0458(2) 0.78388(15) 0.0250(6) Uani 1 1 d . . . . .
C15 C 0.7201(3) 1.1268(3) 0.82094(17) 0.0327(7) Uani 1 1 d . . . . .
H15 H 0.768677 1.203290 0.824989 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6212(3) 1.0965(3) 0.85209(18) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.601690 1.152292 0.876383 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5512(3) 0.9860(3) 0.84804(17) 0.0350(7) Uani 1 1 d . . . . .
H17 H 0.484082 0.965849 0.869676 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5795(3) 0.9042(3) 0.81208(18) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.532450 0.828081 0.809616 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6768(3) 0.9343(3) 0.77979(17) 0.0285(7) Uani 1 1 d . . . . .
H19 H 0.694948 0.878074 0.754561 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0460(2) 0.6125(2) 0.81492(15) 0.0214(6) Uani 1 1 d . . . . .
C21 C 1.0788(3) 0.6184(2) 0.88134(15) 0.0233(6) Uani 1 1 d . . . . .
C22 C 1.0651(3) 0.5208(3) 0.89618(17) 0.0283(7) Uani 1 1 d . . . . .
H22 H 1.087024 0.523868 0.940940 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0201(3) 0.4200(3) 0.84686(17) 0.0292(7) Uani 1 1 d . . . . .
H23 H 1.012349 0.354602 0.857693 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9866(3) 0.4146(3) 0.78172(17) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.955194 0.344883 0.748143 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9978(3) 0.5095(2) 0.76429(16) 0.0245(6) Uani 1 1 d . . . . .
C26 C 1.1278(3) 0.7272(3) 0.93729(16) 0.0282(7) Uani 1 1 d . . . . .
H26 H 1.134229 0.787500 0.916933 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0418(5) 0.7205(4) 0.9858(3) 0.0640(14) Uani 1 1 d . . . . .
H27A H 0.963870 0.704036 0.961949 0.096 Uiso 1 1 calc R U . . .
H27B H 1.073181 0.792023 1.020734 0.096 Uiso 1 1 calc R U . . .
H27C H 1.032804 0.661139 1.006125 0.096 Uiso 1 1 calc R U . . .
C28 C 1.2518(4) 0.7585(4) 0.9725(3) 0.0659(15) Uani 1 1 d . . . . .
H28A H 1.247742 0.702253 0.994558 0.099 Uiso 1 1 calc R U . . .
H28B H 1.282935 0.831608 1.005857 0.099 Uiso 1 1 calc R U . . .
H28C H 1.304935 0.761813 0.939852 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9558(3) 0.4988(3) 0.69279(16) 0.0295(7) Uani 1 1 d . . . . .
H29 H 0.980618 0.575452 0.688183 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8204(3) 0.4349(3) 0.67513(18) 0.0365(8) Uani 1 1 d . . . . .
H30A H 0.794098 0.428826 0.628858 0.055 Uiso 1 1 calc R U . . .
H30B H 0.785311 0.474706 0.704880 0.055 Uiso 1 1 calc R U . . .
H30C H 0.794539 0.360017 0.680270 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0093(4) 0.4386(4) 0.6426(2) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.981537 0.361631 0.644466 0.074 Uiso 1 1 calc R U . . .
H31B H 1.096703 0.477964 0.654098 0.074 Uiso 1 1 calc R U . . .
H31C H 0.983600 0.437979 0.597485 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4252(3) 0.5833(3) 0.89940(15) 0.0273(6) Uani 1 1 d . . . . .
H32A H 0.430477 0.521719 0.912506 0.041 Uiso 1 1 calc R U . . .
H32B H 0.341754 0.561473 0.881732 0.041 Uiso 1 1 calc R U . . .
H32C H 0.454908 0.649308 0.938335 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4999(2) 0.6102(2) 0.84637(13) 0.0174(5) Uani 1 1 d . . . . .
C34 C 0.4382(2) 0.5920(2) 0.78391(14) 0.0190(5) Uani 1 1 d . . . . .
H34 H 0.354276 0.565412 0.780650 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4815(2) 0.6071(2) 0.72509(14) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.3875(3) 0.5757(3) 0.66504(15) 0.0284(7) Uani 1 1 d . . . . .
H36A H 0.394493 0.643565 0.654778 0.043 Uiso 1 1 calc R U . . .
H36B H 0.307867 0.535885 0.674927 0.043 Uiso 1 1 calc R U . . .
H36C H 0.399503 0.527485 0.626642 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6313(3) 0.6621(2) 0.65704(13) 0.0200(5) Uani 1 1 d . . . . .
H37A H 0.711109 0.726781 0.665592 0.024 Uiso 1 1 calc R U . . .
H37B H 0.573705 0.678327 0.632869 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6353(3) 0.5584(2) 0.61348(14) 0.0228(6) Uani 1 1 d . . . . .
H38A H 0.557029 0.492896 0.607526 0.027 Uiso 1 1 calc R U . . .
H38B H 0.696513 0.544997 0.636643 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8248(3) 0.6796(2) 0.54940(15) 0.0230(6) Uani 1 1 d . . . . .
C40 C 0.9052(3) 0.7115(3) 0.60825(16) 0.0284(7) Uani 1 1 d . . . . .
H40 H 0.880036 0.676154 0.642031 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0214(3) 0.7941(3) 0.61764(18) 0.0359(8) Uani 1 1 d . . . . .
H41 H 1.074848 0.815970 0.658071 0.043 Uiso 1 1 calc R U . . .
C42 C 1.0596(3) 0.8449(3) 0.5685(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 1.139511 0.901019 0.574963 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9819(4) 0.8141(3) 0.5099(2) 0.0459(9) Uani 1 1 d . . . . .
H43 H 1.008525 0.848638 0.475997 0.055 Uiso 1 1 calc R U . . .
C44 C 0.8648(3) 0.7327(3) 0.50058(18) 0.0339(7) Uani 1 1 d . . . . .
H44 H 0.811295 0.712865 0.460503 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6884(3) 0.4437(3) 0.49938(14) 0.0226(6) Uani 1 1 d . . . . .
C46 C 0.7938(3) 0.4459(3) 0.48040(16) 0.0290(7) Uani 1 1 d . . . . .
H46 H 0.862171 0.515391 0.487402 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7994(4) 0.3472(3) 0.45139(19) 0.0399(8) Uani 1 1 d . . . . .
H47 H 0.871782 0.349550 0.439036 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7005(4) 0.2459(3) 0.4404(2) 0.0428(9) Uani 1 1 d . . . . .
H48 H 0.704686 0.178600 0.420195 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5945(3) 0.2420(3) 0.45880(19) 0.0365(8) Uani 1 1 d . . . . .
H49 H 0.526064 0.172280 0.451227 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5897(3) 0.3408(3) 0.48831(16) 0.0287(7) Uani 1 1 d . . . . .
H50 H 0.517513 0.338195 0.501199 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6693(2) 0.6587(2) 0.92678(13) 0.0196(5) Uani 1 1 d . . . . .
C52 C 0.6793(3) 0.5674(3) 0.94011(14) 0.0225(6) Uani 1 1 d . . . . .
C53 C 0.7347(3) 0.5821(3) 1.00335(15) 0.0284(7) Uani 1 1 d . . . . .
H53 H 0.741339 0.521023 1.013288 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7805(3) 0.6840(3) 1.05223(16) 0.0328(7) Uani 1 1 d . . . . .
H54 H 0.818389 0.692496 1.095112 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7708(3) 0.7727(3) 1.03824(16) 0.0320(7) Uani 1 1 d . . . . .
H55 H 0.803298 0.842607 1.071654 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7142(3) 0.7619(3) 0.97602(15) 0.0261(6) Uani 1 1 d . . . . .
C57 C 0.7017(4) 0.8608(3) 0.96310(17) 0.0367(8) Uani 1 1 d . . . . .
H57 H 0.652750 0.834690 0.917601 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6371(4) 0.9049(4) 1.0127(2) 0.0510(10) Uani 1 1 d . . . . .
H58A H 0.685512 0.935314 1.057565 0.076 Uiso 1 1 calc R U . . .
H58B H 0.559637 0.843751 1.012365 0.076 Uiso 1 1 calc R U . . .
H58C H 0.624608 0.963752 1.000195 0.076 Uiso 1 1 calc R U . . .
C59 C 0.8230(5) 0.9545(3) 0.9635(3) 0.0645(14) Uani 1 1 d . . . . .
H59A H 0.811556 1.010844 0.947112 0.097 Uiso 1 1 calc R U . . .
H59B H 0.866693 0.923962 0.934666 0.097 Uiso 1 1 calc R U . . .
H59C H 0.868761 0.989084 1.009131 0.097 Uiso 1 1 calc R U . . .
C60 C 0.6329(3) 0.4559(3) 0.88718(15) 0.0252(6) Uani 1 1 d . . . . .
H60 H 0.588394 0.459671 0.847519 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5466(3) 0.3594(3) 0.91031(19) 0.0348(7) Uani 1 1 d . . . . .
H61A H 0.509852 0.291218 0.872634 0.052 Uiso 1 1 calc R U . . .
H61B H 0.484167 0.377324 0.927495 0.052 Uiso 1 1 calc R U . . .
H61C H 0.590302 0.347792 0.945630 0.052 Uiso 1 1 calc R U . . .
C62 C 0.7369(3) 0.4339(3) 0.86522(19) 0.0386(8) Uani 1 1 d . . . . .
H62A H 0.789086 0.494394 0.848266 0.058 Uiso 1 1 calc R U . . .
H62B H 0.705544 0.362759 0.829978 0.058 Uiso 1 1 calc R U . . .
H62C H 0.782694 0.430527 0.903374 0.058 Uiso 1 1 calc R U . . .
C63 C 1.4988(5) 1.2518(6) 0.6832(5) 0.136(4) Uani 1 1 d D U . . .
H63A H 1.504325 1.193637 0.700237 0.204 Uiso 1 1 calc R U . . .
H63B H 1.556032 1.325456 0.712356 0.204 Uiso 1 1 calc R U . . .
H63C H 1.517000 1.243271 0.638027 0.204 Uiso 1 1 calc R U . . .
C64 C 1.3715(2) 1.2409(3) 0.6814(2) 0.091(2) Uani 1 1 d DG U . . .
C65 C 1.2841(3) 1.1524(3) 0.63103(18) 0.0866(18) Uani 1 1 d DG U . . .
H65 H 1.304280 1.101959 0.601225 0.104 Uiso 1 1 calc R U . . .
C66 C 1.1670(3) 1.1378(3) 0.62426(16) 0.0776(15) Uani 1 1 d DG U . . .
H66 H 1.107229 1.077264 0.589832 0.093 Uiso 1 1 calc R U . . .
C67 C 1.1374(2) 1.2116(3) 0.66786(18) 0.0691(13) Uani 1 1 d DG U . . .
H67 H 1.057417 1.201566 0.663237 0.083 Uiso 1 1 calc R U . . .
C68 C 1.2249(3) 1.3001(3) 0.71824(17) 0.0709(15) Uani 1 1 d DG U . . .
H68 H 1.204655 1.350564 0.748036 0.085 Uiso 1 1 calc R U . . .
C69 C 1.3419(3) 1.3148(2) 0.72500(19) 0.0718(15) Uani 1 1 d DG U . . .
H69 H 1.401707 1.375261 0.759431 0.086 Uiso 1 1 calc R U . . .
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 Zn2 139.02(7) . . ?
N1 Zn1 N2 95.00(10) . . ?
N2 Zn1 Zn2 125.70(7) . . ?
N3 Zn2 Zn1 134.88(7) . . ?
N3 Zn2 N4 95.00(9) . . ?
N4 Zn2 Zn1 129.99(7) . . ?
C8 P1 C7 101.66(14) . . ?
C14 P1 C7 103.31(14) . . ?
C14 P1 C8 99.87(15) . . ?
C39 P2 C38 103.60(14) . . ?
C39 P2 C45 101.66(14) . . ?
C45 P2 C38 99.88(13) . . ?
C2 N1 Zn1 122.42(19) . . ?
C2 N1 C20 116.5(2) . . ?
C20 N1 Zn1 120.97(18) . . ?
C4 N2 Zn1 124.0(2) . . ?
C4 N2 C6 119.3(2) . . ?
C6 N2 Zn1 116.40(19) . . ?
C33 N3 Zn2 123.64(18) . . ?
C33 N3 C51 118.6(2) . . ?
C51 N3 Zn2 117.79(17) . . ?
C35 N4 Zn2 123.78(18) . . ?
C35 N4 C37 118.7(2) . . ?
C37 N4 Zn2 117.45(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.1(3) . . ?
N1 C2 C3 124.8(3) . . ?
C3 C2 C1 116.1(3) . . ?
C2 C3 H3 115.2 . . ?
C2 C3 C4 129.6(3) . . ?
C4 C3 H3 115.2 . . ?
N2 C4 C3 123.0(3) . . ?
N2 C4 C5 121.9(3) . . ?
C3 C4 C5 115.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N2 C6 C7 111.0(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
P1 C7 H7A 109.3 . . ?
P1 C7 H7B 109.3 . . ?
C6 C7 P1 111.6(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 P1 125.0(3) . . ?
C9 C8 C13 118.2(3) . . ?
C13 C8 P1 116.7(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P1 117.6(2) . . ?
C15 C14 C19 118.6(3) . . ?
C19 C14 P1 123.9(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 N1 118.6(3) . . ?
C21 C20 C25 120.7(3) . . ?
C25 C20 N1 120.7(3) . . ?
C20 C21 C26 122.0(3) . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 C26 119.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 122.2(3) . . ?
C24 C25 C20 118.3(3) . . ?
C24 C25 C29 119.5(3) . . ?
C21 C26 H26 107.6 . . ?
C27 C26 C21 110.4(3) . . ?
C27 C26 H26 107.6 . . ?
C28 C26 C21 111.8(3) . . ?
C28 C26 H26 107.6 . . ?
C28 C26 C27 111.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.5 . . ?
C25 C29 C30 110.1(3) . . ?
C25 C29 C31 112.6(3) . . ?
C30 C29 H29 108.5 . . ?
C30 C29 C31 108.6(3) . . ?
C31 C29 H29 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N3 C33 C32 119.5(2) . . ?
N3 C33 C34 124.2(2) . . ?
C34 C33 C32 116.3(2) . . ?
C33 C34 H34 115.2 . . ?
C33 C34 C35 129.7(3) . . ?
C35 C34 H34 115.2 . . ?
N4 C35 C34 123.6(3) . . ?
N4 C35 C36 120.8(3) . . ?
C34 C35 C36 115.6(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
N4 C37 C38 112.0(2) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
P2 C38 H38A 109.0 . . ?
P2 C38 H38B 109.0 . . ?
C37 C38 P2 112.9(2) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 P2 124.8(2) . . ?
C44 C39 P2 116.9(2) . . ?
C44 C39 C40 118.3(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 P2 122.8(2) . . ?
C50 C45 P2 118.4(2) . . ?
C50 C45 C46 118.5(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.3(3) . . ?
C49 C50 H50 119.4 . . ?
C52 C51 N3 119.4(3) . . ?
C56 C51 N3 119.7(3) . . ?
C56 C51 C52 120.8(3) . . ?
C51 C52 C60 121.5(3) . . ?
C53 C52 C51 118.3(3) . . ?
C53 C52 C60 120.2(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C57 121.7(3) . . ?
C55 C56 C51 118.5(3) . . ?
C55 C56 C57 119.8(3) . . ?
C56 C57 H57 107.7 . . ?
C56 C57 C58 112.3(3) . . ?
C56 C57 C59 111.2(4) . . ?
C58 C57 H57 107.7 . . ?
C59 C57 H57 107.7 . . ?
C59 C57 C58 110.2(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.8 . . ?
C52 C60 C61 112.4(3) . . ?
C52 C60 C62 110.5(3) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C62 110.5(3) . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C65 C64 C63 115.9(4) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 124.1(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 2.3705(4) . ?
Zn1 N1 1.987(2) . ?
Zn1 N2 2.007(2) . ?
Zn2 N3 1.986(2) . ?
Zn2 N4 2.000(2) . ?
P1 C7 1.840(3) . ?
P1 C8 1.838(3) . ?
P1 C14 1.836(3) . ?
P2 C38 1.850(3) . ?
P2 C39 1.830(3) . ?
P2 C45 1.839(3) . ?
N1 C2 1.335(4) . ?
N1 C20 1.442(3) . ?
N2 C4 1.322(4) . ?
N2 C6 1.471(4) . ?
N3 C33 1.330(4) . ?
N3 C51 1.436(3) . ?
N4 C35 1.326(4) . ?
N4 C37 1.469(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(4) . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C4 C5 1.509(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.380(5) . ?
C8 C13 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C19 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(4) . ?
C20 C25 1.413(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.519(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(4) . ?
C25 C29 1.513(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.518(5) . ?
C26 C28 1.518(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.519(5) . ?
C29 C31 1.547(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.511(4) . ?
C33 C34 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(4) . ?
C35 C36 1.517(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.400(4) . ?
C39 C44 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C50 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.408(4) . ?
C51 C56 1.403(4) . ?
C52 C53 1.390(4) . ?
C52 C60 1.516(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(4) . ?
C56 C57 1.523(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.526(6) . ?
C57 C59 1.524(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.529(4) . ?
C60 C62 1.533(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.538(6) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
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 C2 C1 -172.8(2) . . . . ?
Zn1 N1 C2 C3 7.3(4) . . . . ?
Zn1 N1 C20 C21 -90.0(3) . . . . ?
Zn1 N1 C20 C25 90.4(3) . . . . ?
Zn1 N2 C4 C3 -3.7(4) . . . . ?
Zn1 N2 C4 C5 175.4(2) . . . . ?
Zn1 N2 C6 C7 -86.8(3) . . . . ?
Zn2 N3 C33 C32 -179.8(2) . . . . ?
Zn2 N3 C33 C34 1.1(4) . . . . ?
Zn2 N3 C51 C52 -90.1(3) . . . . ?
Zn2 N3 C51 C56 87.0(3) . . . . ?
Zn2 N4 C35 C34 3.5(4) . . . . ?
Zn2 N4 C35 C36 -177.6(2) . . . . ?
Zn2 N4 C37 C38 87.4(3) . . . . ?
P1 C8 C9 C10 -177.1(3) . . . . ?
P1 C8 C13 C12 177.0(4) . . . . ?
P1 C14 C15 C16 178.0(3) . . . . ?
P1 C14 C19 C18 -179.3(3) . . . . ?
P2 C39 C40 C41 179.3(2) . . . . ?
P2 C39 C44 C43 -178.3(3) . . . . ?
P2 C45 C46 C47 -173.9(3) . . . . ?
P2 C45 C50 C49 173.7(3) . . . . ?
N1 C2 C3 C4 2.7(5) . . . . ?
N1 C20 C21 C22 -178.3(3) . . . . ?
N1 C20 C21 C26 2.1(4) . . . . ?
N1 C20 C25 C24 177.9(3) . . . . ?
N1 C20 C25 C29 -3.5(4) . . . . ?
N2 C6 C7 P1 -173.2(2) . . . . ?
N3 C33 C34 C35 0.1(5) . . . . ?
N3 C51 C52 C53 177.1(3) . . . . ?
N3 C51 C52 C60 -2.0(4) . . . . ?
N3 C51 C56 C55 -176.0(3) . . . . ?
N3 C51 C56 C57 4.4(5) . . . . ?
N4 C37 C38 P2 176.44(19) . . . . ?
C1 C2 C3 C4 -177.2(3) . . . . ?
C2 N1 C20 C21 86.3(3) . . . . ?
C2 N1 C20 C25 -93.3(3) . . . . ?
C2 C3 C4 N2 -4.7(5) . . . . ?
C2 C3 C4 C5 176.2(3) . . . . ?
C4 N2 C6 C7 87.1(3) . . . . ?
C6 N2 C4 C3 -177.1(3) . . . . ?
C6 N2 C4 C5 2.0(4) . . . . ?
C7 P1 C8 C9 -6.7(4) . . . . ?
C7 P1 C8 C13 176.4(3) . . . . ?
C7 P1 C14 C15 151.9(3) . . . . ?
C7 P1 C14 C19 -29.0(3) . . . . ?
C8 P1 C7 C6 -174.3(2) . . . . ?
C8 P1 C14 C15 -103.5(3) . . . . ?
C8 P1 C14 C19 75.6(3) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C8 0.3(8) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
C14 P1 C7 C6 -71.1(2) . . . . ?
C14 P1 C8 C9 -112.6(3) . . . . ?
C14 P1 C8 C13 70.5(3) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C14 1.2(5) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C20 N1 C2 C1 10.9(4) . . . . ?
C20 N1 C2 C3 -168.9(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C26 C27 114.6(4) . . . . ?
C20 C21 C26 C28 -120.7(4) . . . . ?
C20 C25 C29 C30 -109.5(3) . . . . ?
C20 C25 C29 C31 129.1(3) . . . . ?
C21 C20 C25 C24 -1.6(4) . . . . ?
C21 C20 C25 C29 176.9(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C27 -65.1(4) . . . . ?
C22 C21 C26 C28 59.7(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C20 0.7(5) . . . . ?
C23 C24 C25 C29 -177.8(3) . . . . ?
C24 C25 C29 C30 69.0(4) . . . . ?
C24 C25 C29 C31 -52.3(4) . . . . ?
C25 C20 C21 C22 1.3(4) . . . . ?
C25 C20 C21 C26 -178.4(3) . . . . ?
C26 C21 C22 C23 179.6(3) . . . . ?
C32 C33 C34 C35 -179.0(3) . . . . ?
C33 N3 C51 C52 89.0(3) . . . . ?
C33 N3 C51 C56 -93.9(3) . . . . ?
C33 C34 C35 N4 -2.7(5) . . . . ?
C33 C34 C35 C36 178.4(3) . . . . ?
C35 N4 C37 C38 -90.6(3) . . . . ?
C37 N4 C35 C34 -178.7(3) . . . . ?
C37 N4 C35 C36 0.2(4) . . . . ?
C38 P2 C39 C40 20.6(3) . . . . ?
C38 P2 C39 C44 -160.4(2) . . . . ?
C38 P2 C45 C46 -121.3(3) . . . . ?
C38 P2 C45 C50 65.0(3) . . . . ?
C39 P2 C38 C37 67.4(2) . . . . ?
C39 P2 C45 C46 -15.0(3) . . . . ?
C39 P2 C45 C50 171.3(2) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C39 C44 C43 0.7(5) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C39 -1.2(6) . . . . ?
C44 C39 C40 C41 0.4(5) . . . . ?
C45 P2 C38 C37 172.1(2) . . . . ?
C45 P2 C39 C40 -82.7(3) . . . . ?
C45 P2 C39 C44 96.3(3) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C45 C50 C49 -0.3(5) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C48 C49 C50 C45 0.5(5) . . . . ?
C50 C45 C46 C47 -0.3(5) . . . . ?
C51 N3 C33 C32 1.2(4) . . . . ?
C51 N3 C33 C34 -177.9(3) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C51 C52 C60 C61 -125.8(3) . . . . ?
C51 C52 C60 C62 110.3(3) . . . . ?
C51 C56 C57 C58 122.9(4) . . . . ?
C51 C56 C57 C59 -113.1(4) . . . . ?
C52 C51 C56 C55 1.0(5) . . . . ?
C52 C51 C56 C57 -178.6(3) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C52 C60 C61 55.0(4) . . . . ?
C53 C52 C60 C62 -68.9(4) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C55 C56 C57 C58 -56.7(5) . . . . ?
C55 C56 C57 C59 67.3(4) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?
C56 C51 C52 C60 -179.1(3) . . . . ?
C60 C52 C53 C54 178.4(3) . . . . ?
C63 C64 C65 C66 -178.1(4) . . . . ?
C63 C64 C69 C68 178.0(5) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
