#------------------------------------------------------------------------------
#$Date: 2021-11-25 00:57:55 +0200 (Thu, 25 Nov 2021) $
#$Revision: 270862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129299.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_7129299
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_sum            'C64 H80 N4 P2 Zn2'
_chemical_formula_weight         1098.04
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                95.494(3)
_cell_angle_beta                 97.853(3)
_cell_angle_gamma                92.241(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1045(13)
_cell_length_b                   13.5153(12)
_cell_length_c                   16.9765(16)
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.24
_cell_volume                     2960.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0729
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            133429
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0306P)²+3.4591P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             13608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05719g2.cif
_cod_data_source_block           Complex_2b
_cod_database_code               7129299
_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.
;
_shelxl_version_number           2013-2
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 0.07064(2) 0.68557(2) 0.73567(2) 0.02837(8) Uani 1 1 d . . . . .
N1 N -0.06644(15) 0.63006(14) 0.68174(12) 0.0264(4) Uani 1 1 d . . . . .
C1 C -0.2105(2) 0.5042(2) 0.64756(18) 0.0421(7) Uani 1 1 d . . . . .
H1A H -0.2215 0.4342 0.6512 0.063 Uiso 1 1 calc R U . . .
H1B H -0.2183 0.5165 0.5924 0.063 Uiso 1 1 calc R U . . .
H1C H -0.2599 0.5402 0.6740 0.063 Uiso 1 1 calc R U . . .
Zn2 Zn 0.12847(2) 0.85274(2) 0.75960(2) 0.02871(8) Uani 1 1 d . . . . .
P2 P 0.34768(5) 0.89245(5) 0.53847(4) 0.03650(16) Uani 1 1 d . . . . .
N2 N 0.11273(16) 0.56225(15) 0.78091(12) 0.0325(5) Uani 1 1 d . . . . .
C2 C -0.10262(19) 0.53822(18) 0.68713(14) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.20189(16) 0.92983(15) 0.85767(12) 0.0315(5) Uani 1 1 d . . . . .
C3 C -0.0462(2) 0.46954(18) 0.72965(15) 0.0336(6) Uani 1 1 d . . . . .
H3 H -0.0792 0.4070 0.7278 0.040 Uiso 1 1 calc R U . . .
N4 N 0.09914(15) 0.96985(15) 0.70045(12) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.0526(2) 0.48088(18) 0.77459(15) 0.0340(6) Uani 1 1 d . . . . .
C5 C 0.0872(3) 0.3929(2) 0.8188(2) 0.0568(9) Uani 1 1 d . . . . .
H5A H 0.0347 0.3399 0.8073 0.085 Uiso 1 1 calc R U . . .
H5B H 0.0986 0.4128 0.8753 0.085 Uiso 1 1 calc R U . . .
H5C H 0.1500 0.3704 0.8019 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2182(2) 0.5677(2) 0.82480(16) 0.0404(6) Uani 1 1 d . . . . .
H6A H 0.2238 0.5176 0.8623 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2327 0.6325 0.8550 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2963(2) 0.5508(3) 0.7674(2) 0.0561(9) Uani 1 1 d . . . . .
H7A H 0.2895 0.6005 0.7297 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2811 0.4860 0.7374 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4080(3) 0.5561(3) 0.8096(2) 0.0684(11) Uani 1 1 d . . . . .
H8A H 0.4168 0.6116 0.8510 0.082 Uiso 1 1 calc R U . A 1
H8B H 0.4538 0.5695 0.7712 0.082 Uiso 1 1 calc R U . A 1
C15 C 0.5898(3) 0.4800(3) 0.8723(3) 0.0801(13) Uani 1 1 d . . . . .
C16 C 0.6675(3) 0.4307(3) 0.8384(3) 0.0781(12) Uani 1 1 d . . . . .
H16 H 0.6502 0.3837 0.7944 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7700(3) 0.4515(4) 0.8699(3) 0.0823(13) Uani 1 1 d . . . . .
H17 H 0.8218 0.4177 0.8482 0.099 Uiso 1 1 calc R U . . .
C18 C 0.7938(3) 0.5225(4) 0.9334(3) 0.0977(16) Uani 1 1 d . . . . .
H18 H 0.8625 0.5383 0.9542 0.117 Uiso 1 1 calc R U . . .
C19 C 0.7185(3) 0.5700(4) 0.9661(3) 0.0827(13) Uani 1 1 d . . . . .
H19 H 0.7357 0.6166 1.0105 0.099 Uiso 1 1 calc R U . . .
C20 C 0.6175(3) 0.5500(3) 0.9345(3) 0.0741(11) Uani 1 1 d . . . . .
H20 H 0.5667 0.5854 0.9562 0.089 Uiso 1 1 calc R U . . .
C21 C -0.12720(17) 0.69985(17) 0.64008(14) 0.0270(5) Uani 1 1 d . . . . .
C22 C -0.16987(19) 0.77664(19) 0.68514(15) 0.0326(6) Uani 1 1 d . . . . .
C23 C -0.2173(2) 0.8513(2) 0.64464(17) 0.0386(6) Uani 1 1 d . . . . .
H23 H -0.2448 0.9031 0.6736 0.046 Uiso 1 1 calc R U . . .
C24 C -0.2246(2) 0.8504(2) 0.56319(17) 0.0396(6) Uani 1 1 d . . . . .
H24 H -0.2568 0.9009 0.5375 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1837(2) 0.7741(2) 0.51966(16) 0.0368(6) Uani 1 1 d . . . . .
H25 H -0.1898 0.7733 0.4644 0.044 Uiso 1 1 calc R U . . .
C26 C -0.13342(18) 0.69803(18) 0.55658(15) 0.0290(5) Uani 1 1 d . . . . .
C27 C -0.1684(2) 0.7781(2) 0.77438(17) 0.0477(7) Uani 1 1 d . . . . .
H27 H -0.1150 0.7342 0.7941 0.057 Uiso 1 1 calc R U . . .
C28 C -0.1417(3) 0.8818(3) 0.8189(2) 0.0664(10) Uani 1 1 d . . . . .
H28A H -0.1317 0.8770 0.8754 0.100 Uiso 1 1 calc R U . . .
H28B H -0.1971 0.9244 0.8057 0.100 Uiso 1 1 calc R U . . .
H28C H -0.0796 0.9090 0.8034 0.100 Uiso 1 1 calc R U . . .
C29 C -0.2710(3) 0.7374(3) 0.7941(2) 0.0821(13) Uani 1 1 d . . . . .
H29A H -0.2681 0.7390 0.8510 0.123 Uiso 1 1 calc R U . . .
H29B H -0.2841 0.6700 0.7702 0.123 Uiso 1 1 calc R U . . .
H29C H -0.3254 0.7774 0.7735 0.123 Uiso 1 1 calc R U . . .
C30 C -0.08167(19) 0.62041(19) 0.50761(15) 0.0325(6) Uani 1 1 d . . . . .
H30 H -0.0689 0.5642 0.5394 0.039 Uiso 1 1 calc R U . . .
C31 C -0.1465(3) 0.5807(3) 0.42856(18) 0.0552(8) Uani 1 1 d . . . . .
H31A H -0.1121 0.5277 0.4030 0.083 Uiso 1 1 calc R U . . .
H31B H -0.1553 0.6333 0.3945 0.083 Uiso 1 1 calc R U . . .
H31C H -0.2127 0.5560 0.4385 0.083 Uiso 1 1 calc R U . . .
C32 C 0.0223(2) 0.6632(2) 0.4926(2) 0.0482(7) Uani 1 1 d . . . . .
H32A H 0.0543 0.6147 0.4603 0.072 Uiso 1 1 calc R U . . .
H32B H 0.0659 0.6800 0.5428 0.072 Uiso 1 1 calc R U . . .
H32C H 0.0125 0.7219 0.4654 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2526(3) 1.0809(2) 0.94965(18) 0.0562(9) Uani 1 1 d . . . . .
H33A H 0.2300 1.1475 0.9561 0.084 Uiso 1 1 calc R U . . .
H33B H 0.3260 1.0830 0.9500 0.084 Uiso 1 1 calc R U . . .
H33C H 0.2352 1.0454 0.9927 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1998(2) 1.02851(19) 0.87087(16) 0.0371(6) Uani 1 1 d . . . . .
C35 C 0.1533(2) 1.08805(19) 0.81485(17) 0.0413(7) Uani 1 1 d . . . . .
H35 H 0.1500 1.1547 0.8334 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1109(2) 1.06214(19) 0.73472(16) 0.0355(6) Uani 1 1 d . . . . .
C37 C 0.0788(3) 1.1483(2) 0.6873(2) 0.0589(9) Uani 1 1 d . . . . .
H37A H 0.0981 1.2100 0.7198 0.088 Uiso 1 1 calc R U . . .
H37B H 0.0055 1.1433 0.6716 0.088 Uiso 1 1 calc R U . . .
H37C H 0.1127 1.1460 0.6405 0.088 Uiso 1 1 calc R U . . .
C38 C 0.06293(19) 0.9504(2) 0.61466(15) 0.0331(6) Uani 1 1 d . . . . .
H38A H 0.0130 0.9985 0.5991 0.040 Uiso 1 1 calc R U . . .
H38B H 0.0286 0.8847 0.6037 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1513(2) 0.9564(2) 0.56485(15) 0.0358(6) Uani 1 1 d . . . . .
H39A H 0.1228 0.9541 0.5088 0.043 Uiso 1 1 calc R U . . .
H39B H 0.1900 1.0196 0.5799 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2242(2) 0.8722(2) 0.57585(16) 0.0355(6) Uani 1 1 d . . . . .
H40A H 0.1901 0.8110 0.5485 0.043 Uiso 1 1 calc R U . . .
H40B H 0.2380 0.8635 0.6323 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4075(2) 0.7738(2) 0.55414(16) 0.0357(6) Uani 1 1 d . . . . .
C42 C 0.5128(2) 0.7758(2) 0.5742(2) 0.0507(8) Uani 1 1 d . . . . .
H42 H 0.5504 0.8365 0.5803 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5640(2) 0.6899(3) 0.5855(2) 0.0601(9) Uani 1 1 d . . . . .
H43 H 0.6355 0.6931 0.5976 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5101(2) 0.6001(2) 0.57887(19) 0.0494(7) Uani 1 1 d . . . . .
H44 H 0.5444 0.5420 0.5864 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4059(3) 0.5971(3) 0.5611(3) 0.0712(11) Uani 1 1 d . . . . .
H45 H 0.3687 0.5364 0.5573 0.085 Uiso 1 1 calc R U . . .
C46 C 0.3542(2) 0.6824(2) 0.5487(3) 0.0656(11) Uani 1 1 d . . . . .
H46 H 0.2827 0.6784 0.5365 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3143(2) 0.87664(19) 0.42945(17) 0.0362(6) Uani 1 1 d . . . . .
C48 C 0.3818(2) 0.9221(3) 0.3869(2) 0.0535(8) Uani 1 1 d . . . . .
H48 H 0.4384 0.9605 0.4144 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3673(3) 0.9120(3) 0.3049(2) 0.0753(12) Uani 1 1 d . . . . .
H49 H 0.4144 0.9429 0.2776 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2848(3) 0.8571(3) 0.2630(2) 0.0701(11) Uani 1 1 d . . . . .
H50 H 0.2757 0.8497 0.2074 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2151(4) 0.8126(3) 0.3039(2) 0.0817(13) Uani 1 1 d . . . . .
H51 H 0.1575 0.7761 0.2760 0.098 Uiso 1 1 calc R U . . .
C52 C 0.2305(3) 0.8220(3) 0.3864(2) 0.0672(10) Uani 1 1 d . . . . .
H52 H 0.1833 0.7909 0.4135 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2619(2) 0.87475(18) 0.91353(14) 0.0324(6) Uani 1 1 d . . . . .
C54 C 0.2136(2) 0.8230(2) 0.96727(15) 0.0393(6) Uani 1 1 d . . . . .
C55 C 0.2739(3) 0.7648(2) 1.01673(17) 0.0522(8) Uani 1 1 d . . . . .
H55 H 0.2434 0.7309 1.0533 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3775(3) 0.7562(2) 1.01295(19) 0.0548(8) Uani 1 1 d . . . . .
H56 H 0.4161 0.7167 1.0465 0.066 Uiso 1 1 calc R U . . .
C57 C 0.4235(3) 0.8065(2) 0.95913(18) 0.0483(7) Uani 1 1 d . . . . .
H57 H 0.4935 0.8006 0.9567 0.058 Uiso 1 1 calc R U . . .
C58 C 0.3673(2) 0.8658(2) 0.90846(15) 0.0382(6) Uani 1 1 d . . . . .
C59 C 0.0994(3) 0.8290(2) 0.97276(19) 0.0508(8) Uani 1 1 d . . . . .
H59 H 0.0693 0.8660 0.9291 0.061 Uiso 1 1 calc R U . . .
C60 C 0.0428(3) 0.7277(3) 0.9630(2) 0.0701(10) Uani 1 1 d . . . . .
H60A H -0.0298 0.7359 0.9621 0.105 Uiso 1 1 calc R U . . .
H60B H 0.0677 0.6913 1.0069 0.105 Uiso 1 1 calc R U . . .
H60C H 0.0546 0.6918 0.9138 0.105 Uiso 1 1 calc R U . . .
C61 C 0.0812(4) 0.8858(4) 1.0509(3) 0.113(2) Uani 1 1 d . . . . .
H61A H 0.0085 0.8927 1.0507 0.170 Uiso 1 1 calc R U . . .
H61B H 0.1158 0.9505 1.0565 0.170 Uiso 1 1 calc R U . . .
H61C H 0.1077 0.8499 1.0948 0.170 Uiso 1 1 calc R U . . .
C62 C 0.4196(2) 0.9168(2) 0.84754(17) 0.0443(7) Uani 1 1 d . . . . .
H62 H 0.3763 0.9702 0.8298 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5273(3) 0.9634(3) 0.8808(2) 0.0718(11) Uani 1 1 d . . . . .
H63A H 0.5540 0.9981 0.8406 0.108 Uiso 1 1 calc R U . . .
H63B H 0.5724 0.9120 0.8958 0.108 Uiso 1 1 calc R U . . .
H63C H 0.5228 1.0094 0.9268 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4268(3) 0.8434(3) 0.77461(19) 0.0647(10) Uani 1 1 d . . . . .
H64A H 0.4524 0.8781 0.7339 0.097 Uiso 1 1 calc R U . . .
H64B H 0.3597 0.8131 0.7544 0.097 Uiso 1 1 calc R U . . .
H64C H 0.4730 0.7928 0.7896 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4351(3) 0.3520(2) 0.76731(17) 0.0672(6) Uani 0.75 1 d G . P B 1
C10 C 0.4657(3) 0.3691(2) 0.6943(2) 0.0672(6) Uani 0.75 1 d G . P B 1
H10 H 0.4975 0.4301 0.6882 0.081 Uiso 0.75 1 calc R U P B 1
C11 C 0.4488(3) 0.2951(2) 0.63054(16) 0.0672(6) Uani 0.75 1 d G . P B 1
H11 H 0.4693 0.3066 0.5817 0.081 Uiso 0.75 1 calc R U P B 1
C12 C 0.4013(3) 0.2040(2) 0.63970(18) 0.0672(6) Uani 0.75 1 d G . P B 1
H12 H 0.3900 0.1545 0.5970 0.081 Uiso 0.75 1 calc R U P B 1
C13 C 0.3707(3) 0.18684(18) 0.7127(2) 0.0672(6) Uani 0.75 1 d G . P B 1
H13 H 0.3389 0.1259 0.7188 0.081 Uiso 0.75 1 calc R U P B 1
C14 C 0.3876(3) 0.2608(2) 0.77647(16) 0.0672(6) Uani 0.75 1 d G . P B 1
H14 H 0.3672 0.2494 0.8253 0.081 Uiso 0.75 1 calc R U P B 1
P1A P 0.44521(8) 0.44813(8) 0.85299(6) 0.0432(2) Uani 0.75 1 d . . P B 1
C80 C 0.4295(7) 0.3001(6) 0.8181(3) 0.0497(13) Uani 0.25 1 d G . P B 2
H80 H 0.4400 0.3276 0.8711 0.060 Uiso 0.25 1 calc R U P B 2
C81 C 0.3989(6) 0.2000(5) 0.7994(4) 0.0497(13) Uani 0.25 1 d G . P B 2
H81 H 0.3888 0.1605 0.8400 0.060 Uiso 0.25 1 calc R U P B 2
C82 C 0.3833(7) 0.1589(4) 0.7202(5) 0.0497(13) Uani 0.25 1 d G . P B 2
H82 H 0.3628 0.0919 0.7077 0.060 Uiso 0.25 1 calc R U P B 2
C83 C 0.3983(7) 0.2179(6) 0.6596(3) 0.0497(13) Uani 0.25 1 d G . P B 2
H83 H 0.3879 0.1904 0.6066 0.060 Uiso 0.25 1 calc R U P B 2
C84 C 0.4290(7) 0.3180(6) 0.6783(4) 0.0497(13) Uani 0.25 1 d G . P B 2
H84 H 0.4390 0.3574 0.6378 0.060 Uiso 0.25 1 calc R U P B 2
C85 C 0.4446(7) 0.3591(4) 0.7575(5) 0.0497(13) Uani 0.25 1 d G . P B 2
P1B P 0.4942(2) 0.4909(2) 0.77013(16) 0.0343(6) Uani 0.25 1 d . . P B 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'
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'
H H 0.0000 0.0000 '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 N1 95.55(8) . . ?
N2 Zn1 Zn2 134.96(6) . . ?
N1 Zn1 Zn2 127.56(6) . . ?
C2 N1 C21 122.0(2) . . ?
C2 N1 Zn1 123.62(16) . . ?
C21 N1 Zn1 114.30(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 Zn2 N3 95.40(8) . . ?
N4 Zn2 Zn1 132.96(6) . . ?
N3 Zn2 Zn1 130.66(6) . . ?
C47 P2 C40 104.32(12) . . ?
C47 P2 C41 99.89(12) . . ?
C40 P2 C41 101.24(12) . . ?
C4 N2 C6 121.4(2) . . ?
C4 N2 Zn1 123.87(17) . . ?
C6 N2 Zn1 114.73(16) . . ?
N1 C2 C3 123.2(2) . . ?
N1 C2 C1 119.9(2) . . ?
C3 C2 C1 116.9(2) . . ?
C34 N3 C53 120.5(2) . . ?
C34 N3 Zn2 122.73(17) . . ?
C53 N3 Zn2 116.71(15) . . ?
C2 C3 C4 129.8(2) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
C36 N4 C38 120.0(2) . . ?
C36 N4 Zn2 123.09(17) . . ?
C38 N4 Zn2 116.86(16) . . ?
N2 C4 C3 123.8(2) . . ?
N2 C4 C5 120.3(2) . . ?
C3 C4 C5 115.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 110.6(2) . . ?
N2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 113.1(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 P1B 119.8(3) . . ?
C7 C8 P1A 114.6(3) . . ?
C7 C8 H8A 108.6 . . ?
P1A C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
P1A C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 P1A 113.0(3) . . ?
C16 C15 P1A 127.9(3) . . ?
C20 C15 P1B 128.5(3) . . ?
C16 C15 P1B 97.6(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C26 C21 C22 120.9(2) . . ?
C26 C21 N1 120.1(2) . . ?
C22 C21 N1 118.6(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C27 119.9(2) . . ?
C21 C22 C27 122.1(2) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 C30 120.0(2) . . ?
C21 C26 C30 121.8(2) . . ?
C22 C27 C29 111.1(3) . . ?
C22 C27 C28 112.9(3) . . ?
C29 C27 C28 109.8(3) . . ?
C22 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 109.5(2) . . ?
C26 C30 C31 113.8(2) . . ?
C32 C30 C31 110.1(2) . . ?
C26 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 123.5(2) . . ?
N3 C34 C33 119.3(2) . . ?
C35 C34 C33 117.1(2) . . ?
C34 C35 C36 129.5(2) . . ?
C34 C35 H35 115.2 . . ?
C36 C35 H35 115.2 . . ?
N4 C36 C35 123.8(2) . . ?
N4 C36 C37 120.4(2) . . ?
C35 C36 C37 115.8(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 112.0(2) . . ?
N4 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N4 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.5(2) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 P2 114.18(18) . . ?
C39 C40 H40A 108.7 . . ?
P2 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
P2 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 P2 117.9(2) . . ?
C46 C41 P2 124.9(2) . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C47 C48 117.4(3) . . ?
C52 C47 P2 126.5(2) . . ?
C48 C47 P2 116.1(2) . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 121.4(3) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C58 120.8(2) . . ?
C54 C53 N3 120.0(2) . . ?
C58 C53 N3 118.9(2) . . ?
C55 C54 C53 118.0(3) . . ?
C55 C54 C59 120.0(3) . . ?
C53 C54 C59 122.1(3) . . ?
C56 C55 C54 121.8(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 121.3(3) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 C62 119.8(3) . . ?
C53 C58 C62 121.5(2) . . ?
C60 C59 C54 112.9(3) . . ?
C60 C59 C61 109.5(3) . . ?
C54 C59 C61 111.6(3) . . ?
C60 C59 H59 107.6 . . ?
C54 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 110.2(3) . . ?
C58 C62 C63 113.6(2) . . ?
C64 C62 C63 109.4(3) . . ?
C58 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1A 123.3(2) . . ?
C14 C9 P1A 116.6(2) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C8 P1A C9 103.93(17) . . ?
C8 P1A C15 97.60(17) . . ?
C9 P1A C15 101.61(19) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 H80 120.0 . . ?
C85 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 P1B 113.2(5) . . ?
C80 C85 P1B 126.6(5) . . ?
C8 P1B C85 106.8(4) . . ?
C8 P1B C15 97.2(2) . . ?
C85 P1B C15 95.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.968(2) . ?
Zn1 N1 1.9853(19) . ?
Zn1 Zn2 2.3346(4) . ?
N1 C2 1.327(3) . ?
N1 C21 1.434(3) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Zn2 N4 1.977(2) . ?
Zn2 N3 1.984(2) . ?
P2 C47 1.833(3) . ?
P2 C40 1.837(3) . ?
P2 C41 1.838(3) . ?
N2 C4 1.315(3) . ?
N2 C6 1.474(3) . ?
C2 C3 1.402(3) . ?
N3 C34 1.333(3) . ?
N3 C53 1.431(3) . ?
C3 C4 1.405(4) . ?
C3 H3 0.9300 . ?
N4 C36 1.319(3) . ?
N4 C38 1.464(3) . ?
C4 C5 1.518(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.535(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 P1B 1.636(4) . ?
C8 P1A 1.753(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 C20 1.348(6) . ?
C15 C16 1.397(6) . ?
C15 P1A 1.904(4) . ?
C15 P1B 2.018(4) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.406(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.393(4) . ?
C22 C27 1.511(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9300 . ?
C26 C30 1.515(4) . ?
C27 C29 1.524(5) . ?
C27 C28 1.530(4) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.523(4) . ?
C30 C31 1.525(4) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.396(4) . ?
C35 C36 1.403(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.518(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.528(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.523(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.374(4) . ?
C41 C46 1.384(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.355(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.378(4) . ?
C47 C48 1.379(4) . ?
C48 C49 1.372(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.361(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.403(4) . ?
C53 C58 1.405(4) . ?
C54 C55 1.393(4) . ?
C54 C59 1.517(4) . ?
C55 C56 1.377(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9300 . ?
C58 C62 1.518(4) . ?
C59 C60 1.515(5) . ?
C59 C61 1.520(5) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C64 1.526(4) . ?
C62 C63 1.534(4) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 P1A 1.842(2) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 P1B 1.855(6) . ?
