#------------------------------------------------------------------------------
#$Date: 2020-08-18 01:58:59 +0300 (Tue, 18 Aug 2020) $
#$Revision: 255410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135160.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_4135160
loop_
_publ_author_name
'Rauch, Michael'
'Kar, Sayan'
'Kumar, Amit'
'Avram, Liat'
'Shimon, Linda J. W.'
'Milstein, David'
_publ_section_title
;
 Metal-Ligand Cooperation Facilitates Bond Activation and Catalytic
 Hydrogenation with Zinc Pincer Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05500
_journal_year                    2020
_chemical_formula_moiety         'C30 H50 Cl N3 O2 P2 Zn'
_chemical_formula_sum            'C30 H50 Cl N3 O2 P2 Zn'
_chemical_formula_weight         647.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 105.1510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5996(2)
_cell_length_b                   7.71110(10)
_cell_length_c                   23.4920(3)
_cell_measurement_reflns_used    34062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.7740
_cell_measurement_theta_min      3.8880
_cell_volume                     3427.04(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov 2016)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.253
_diffrn_reflns_theta_min         3.899
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+2.6453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7176
_reflns_number_total             7465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c05500_si_002.cif
_cod_data_source_block           complex5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135160
_shelx_shelxl_version_number     2016/4
_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_min   0.506
_shelx_estimated_absorpt_t_max   0.836
_oxdiff_exptl_absorpt_empirical_full_min 0.733
_oxdiff_exptl_absorpt_empirical_full_max 1.721
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.73313(2) 0.54489(3) 0.49023(2) 0.01891(7) Uani 1 1 d . . . . .
CL1 Cl 0.58818(2) 1.01732(6) 0.37821(2) 0.03458(11) Uani 1 1 d . . . . .
P1 P 0.70529(2) 0.61604(5) 0.58377(2) 0.01989(9) Uani 1 1 d . . . . .
P2 P 0.90960(3) 0.73063(8) 0.38759(2) 0.03758(13) Uani 1 1 d . . . . .
O1 O 0.39062(7) 0.6749(2) 0.23041(6) 0.0385(3) Uani 1 1 d . . . . .
O2 O 0.42119(7) 0.40335(19) 0.23346(6) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.81486(6) 0.74088(17) 0.52229(6) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.67497(7) 0.70443(19) 0.42981(6) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.6790(13) 0.809(3) 0.4379(11) 0.039(6) Uiso 1 1 d . . . . .
N3 N 0.43313(8) 0.5558(2) 0.25028(6) 0.0276(3) Uani 1 1 d . . . . .
C1 C 0.75561(8) 0.8192(2) 0.59957(7) 0.0213(3) Uani 1 1 d . . . . .
H1A H 0.722510 0.917352 0.587124 0.026 Uiso 1 1 calc R U . . .
H1B H 0.775598 0.828494 0.642753 0.026 Uiso 1 1 calc R U . . .
C2 C 0.81505(8) 0.8379(2) 0.57014(7) 0.0193(3) Uani 1 1 d . . . . .
C3 C 0.86748(9) 0.9603(2) 0.59240(8) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.867107 1.025531 0.626611 0.032 Uiso 1 1 calc R U . . .
C4 C 0.91987(10) 0.9850(3) 0.56398(10) 0.0414(5) Uani 1 1 d . . . . .
H4 H 0.956202 1.067811 0.578310 0.050 Uiso 1 1 calc R U . . .
C5 C 0.91894(10) 0.8879(3) 0.51431(10) 0.0431(5) Uani 1 1 d . . . . .
H5 H 0.954337 0.904958 0.493893 0.052 Uiso 1 1 calc R U . . .
C6 C 0.86625(8) 0.7654(2) 0.49430(8) 0.0270(3) Uani 1 1 d . . . . .
C7 C 0.86568(9) 0.6455(3) 0.44336(8) 0.0288(4) Uani 1 1 d . . . . .
H7A H 0.815931 0.617897 0.423089 0.035 Uiso 1 1 calc R U . . .
H7B H 0.889117 0.535674 0.459410 0.035 Uiso 1 1 calc R U . . .
C8 C 0.61413(9) 0.6829(3) 0.58677(8) 0.0312(4) Uani 1 1 d . . . . .
C9 C 0.61203(10) 0.7921(3) 0.64093(9) 0.0355(4) Uani 1 1 d . . . . .
H9A H 0.629259 0.722631 0.676739 0.053 Uiso 1 1 calc R U . . .
H9B H 0.563330 0.828974 0.637801 0.053 Uiso 1 1 calc R U . . .
H9C H 0.642155 0.894539 0.642826 0.053 Uiso 1 1 calc R U . . .
C10 C 0.56928(12) 0.5184(4) 0.58401(11) 0.0497(6) Uani 1 1 d . . . . .
H10A H 0.574785 0.444731 0.551509 0.075 Uiso 1 1 calc R U . . .
H10B H 0.519461 0.550613 0.577495 0.075 Uiso 1 1 calc R U . . .
H10C H 0.584955 0.454817 0.621274 0.075 Uiso 1 1 calc R U . . .
C11 C 0.58295(10) 0.7903(4) 0.53090(9) 0.0461(6) Uani 1 1 d . . . . .
H11A H 0.613083 0.891372 0.530351 0.069 Uiso 1 1 calc R U . . .
H11B H 0.535316 0.829243 0.530790 0.069 Uiso 1 1 calc R U . . .
H11C H 0.580563 0.718791 0.495951 0.069 Uiso 1 1 calc R U . . .
C12 C 0.75046(10) 0.4668(2) 0.64519(8) 0.0273(4) Uani 1 1 d . . . . .
C13 C 0.74674(11) 0.5214(3) 0.70711(8) 0.0335(4) Uani 1 1 d . . . . .
H13A H 0.762001 0.642336 0.714160 0.050 Uiso 1 1 calc R U . . .
H13B H 0.777818 0.446798 0.736552 0.050 Uiso 1 1 calc R U . . .
H13C H 0.698022 0.509995 0.710158 0.050 Uiso 1 1 calc R U . . .
C14 C 0.82827(10) 0.4632(2) 0.64334(8) 0.0316(4) Uani 1 1 d . . . . .
H14A H 0.831084 0.428802 0.603852 0.047 Uiso 1 1 calc R U . . .
H14B H 0.854367 0.379609 0.672398 0.047 Uiso 1 1 calc R U . . .
H14C H 0.848970 0.578784 0.652580 0.047 Uiso 1 1 calc R U . . .
C15 C 0.72083(14) 0.2824(3) 0.63149(10) 0.0441(5) Uani 1 1 d . . . . .
H15A H 0.672311 0.278204 0.635447 0.066 Uiso 1 1 calc R U . . .
H15B H 0.750280 0.200366 0.659185 0.066 Uiso 1 1 calc R U . . .
H15C H 0.721033 0.251130 0.591096 0.066 Uiso 1 1 calc R U . . .
C16 C 0.94121(12) 0.5235(4) 0.36125(10) 0.0459(5) Uani 1 1 d . . . . .
C17 C 1.00878(17) 0.4819(6) 0.40929(14) 0.0900(13) Uani 1 1 d . . . . .
H17A H 1.040752 0.581831 0.414858 0.135 Uiso 1 1 calc R U . . .
H17B H 1.032079 0.380930 0.397372 0.135 Uiso 1 1 calc R U . . .
H17C H 0.996703 0.456472 0.446352 0.135 Uiso 1 1 calc R U . . .
C18 C 0.96286(16) 0.5547(4) 0.30390(11) 0.0603(7) Uani 1 1 d . . . . .
H18A H 0.920413 0.567360 0.271094 0.090 Uiso 1 1 calc R U . . .
H18B H 0.990756 0.456083 0.296310 0.090 Uiso 1 1 calc R U . . .
H18C H 0.991261 0.660780 0.307642 0.090 Uiso 1 1 calc R U . . .
C19 C 0.8922(2) 0.3683(4) 0.35409(14) 0.0708(9) Uani 1 1 d . . . . .
H19A H 0.880108 0.346046 0.391366 0.106 Uiso 1 1 calc R U . . .
H19B H 0.915807 0.266309 0.343211 0.106 Uiso 1 1 calc R U . . .
H19C H 0.848940 0.392301 0.323086 0.106 Uiso 1 1 calc R U . . .
C20 C 0.83362(16) 0.8223(4) 0.33135(11) 0.0545(6) Uani 1 1 d . . . . .
C21 C 0.8637(3) 0.9138(5) 0.28469(18) 0.1019(16) Uani 1 1 d . . . . .
H21A H 0.904634 0.984175 0.304483 0.153 Uiso 1 1 calc R U . . .
H21B H 0.827269 0.988600 0.260100 0.153 Uiso 1 1 calc R U . . .
H21C H 0.878198 0.826537 0.259860 0.153 Uiso 1 1 calc R U . . .
C22 C 0.77541(15) 0.6970(5) 0.30148(11) 0.0708(9) Uani 1 1 d . . . . .
H22A H 0.793614 0.615795 0.276911 0.106 Uiso 1 1 calc R U . . .
H22B H 0.735636 0.762079 0.276722 0.106 Uiso 1 1 calc R U . . .
H22C H 0.759428 0.632412 0.331529 0.106 Uiso 1 1 calc R U . . .
C23 C 0.8023(2) 0.9613(4) 0.36442(15) 0.0770(11) Uani 1 1 d . . . . .
H23A H 0.780197 0.904765 0.392440 0.116 Uiso 1 1 calc R U . . .
H23B H 0.766729 1.028995 0.336022 0.116 Uiso 1 1 calc R U . . .
H23C H 0.840084 1.038490 0.385800 0.116 Uiso 1 1 calc R U . . .
C24 C 0.61865(8) 0.6718(2) 0.38564(7) 0.0193(3) Uani 1 1 d . . . . .
C25 C 0.60152(8) 0.4992(2) 0.36440(7) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.632172 0.407137 0.381706 0.025 Uiso 1 1 calc R U . . .
C26 C 0.54268(8) 0.4619(2) 0.32014(7) 0.0220(3) Uani 1 1 d . . . . .
H26 H 0.533195 0.345682 0.306983 0.026 Uiso 1 1 calc R U . . .
C27 C 0.49636(8) 0.5951(2) 0.29420(7) 0.0223(3) Uani 1 1 d . . . . .
C28 C 0.51031(8) 0.7668(2) 0.31249(7) 0.0239(3) Uani 1 1 d . . . . .
H28 H 0.478805 0.857087 0.294947 0.029 Uiso 1 1 calc R U . . .
C29 C 0.56994(8) 0.8028(2) 0.35597(7) 0.0227(3) Uani 1 1 d . . . . .
C30 C 0.75744(10) 0.3027(2) 0.47423(8) 0.0322(4) Uani 1 1 d . . . . .
H30A H 0.802970 0.271271 0.501167 0.048 Uiso 1 1 calc R U . . .
H30B H 0.760659 0.293492 0.433404 0.048 Uiso 1 1 calc R U . . .
H30C H 0.720687 0.223997 0.480223 0.048 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
C30 ZN1 N2 124.44(7) . . ?
C30 ZN1 N1 121.60(7) . . ?
N2 ZN1 N1 92.85(5) . . ?
C30 ZN1 P1 119.91(6) . . ?
N2 ZN1 P1 106.20(4) . . ?
N1 ZN1 P1 81.48(4) . . ?
C1 P1 C12 104.31(8) . . ?
C1 P1 C8 102.96(8) . . ?
C12 P1 C8 113.68(9) . . ?
C1 P1 ZN1 97.93(5) . . ?
C12 P1 ZN1 112.32(6) . . ?
C8 P1 ZN1 121.99(6) . . ?
C20 P2 C7 101.70(9) . . ?
C20 P2 C16 111.27(11) . . ?
C7 P2 C16 100.66(10) . . ?
C2 N1 C6 119.15(14) . . ?
C2 N1 ZN1 120.81(10) . . ?
C6 N1 ZN1 120.03(11) . . ?
C24 N2 ZN1 130.05(12) . . ?
C24 N2 H2 111.9(17) . . ?
ZN1 N2 H2 115.9(17) . . ?
O2 N3 O1 121.75(14) . . ?
O2 N3 C27 119.25(15) . . ?
O1 N3 C27 118.99(15) . . ?
C2 C1 P1 115.29(11) . . ?
C2 C1 H1A 108.5 . . ?
P1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C3 121.98(14) . . ?
N1 C2 C1 119.61(13) . . ?
C3 C2 C1 118.37(14) . . ?
C4 C3 C2 118.87(16) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.15(17) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.94(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 120.89(16) . . ?
N1 C6 C7 116.59(14) . . ?
C5 C6 C7 122.40(16) . . ?
C6 C7 P2 115.61(13) . . ?
C6 C7 H7A 108.4 . . ?
P2 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
P2 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C10 C8 C9 110.44(16) . . ?
C10 C8 C11 108.29(18) . . ?
C9 C8 C11 108.73(18) . . ?
C10 C8 P1 108.15(15) . . ?
C9 C8 P1 114.42(12) . . ?
C11 C8 P1 106.60(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 108.97(15) . . ?
C13 C12 C15 110.07(16) . . ?
C14 C12 C15 107.47(16) . . ?
C13 C12 P1 115.53(13) . . ?
C14 C12 P1 105.17(12) . . ?
C15 C12 P1 109.25(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 108.5(3) . . ?
C19 C16 C18 109.9(2) . . ?
C17 C16 C18 107.2(2) . . ?
C19 C16 P2 117.01(17) . . ?
C17 C16 P2 103.4(2) . . ?
C18 C16 P2 110.31(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 109.0(3) . . ?
C22 C20 C21 110.0(3) . . ?
C23 C20 C21 108.4(2) . . ?
C22 C20 P2 116.9(2) . . ?
C23 C20 P2 104.9(2) . . ?
C21 C20 P2 107.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 121.37(14) . . ?
N2 C24 C29 123.87(15) . . ?
C25 C24 C29 114.75(14) . . ?
C26 C25 C24 122.41(15) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C25 C26 C27 119.90(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.60(14) . . ?
C28 C27 N3 119.27(15) . . ?
C26 C27 N3 120.09(16) . . ?
C29 C28 C27 118.91(15) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C24 123.38(15) . . ?
C28 C29 CL1 119.05(13) . . ?
C24 C29 CL1 117.56(12) . . ?
ZN1 C30 H30A 109.5 . . ?
ZN1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
ZN1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 C30 1.9872(18) . ?
ZN1 N2 1.9954(14) . ?
ZN1 N1 2.1878(13) . ?
ZN1 P1 2.4606(4) . ?
CL1 C29 1.7436(17) . ?
P1 C1 1.8367(17) . ?
P1 C12 1.8766(18) . ?
P1 C8 1.8785(17) . ?
P2 C20 1.853(3) . ?
P2 C7 1.8648(18) . ?
P2 C16 1.876(2) . ?
O1 N3 1.246(2) . ?
O2 N3 1.242(2) . ?
N1 C2 1.350(2) . ?
N1 C6 1.352(2) . ?
N2 C24 1.327(2) . ?
N2 H2 0.83(3) . ?
N3 C27 1.423(2) . ?
C1 C2 1.509(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.392(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.510(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.535(3) . ?
C8 C9 1.536(3) . ?
C8 C11 1.537(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(2) . ?
C12 C14 1.537(3) . ?
C12 C15 1.538(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.516(4) . ?
C16 C17 1.533(4) . ?
C16 C18 1.534(3) . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.520(5) . ?
C20 C23 1.542(4) . ?
C20 C21 1.544(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.431(2) . ?
C24 C29 1.438(2) . ?
C25 C26 1.366(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C28 C29 1.365(2) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C12 P1 C1 C2 92.60(13) . . . . ?
C8 P1 C1 C2 -148.46(12) . . . . ?
ZN1 P1 C1 C2 -22.94(12) . . . . ?
C6 N1 C2 C3 -1.4(2) . . . . ?
ZN1 N1 C2 C3 178.26(12) . . . . ?
C6 N1 C2 C1 176.39(15) . . . . ?
ZN1 N1 C2 C1 -3.97(19) . . . . ?
P1 C1 C2 N1 20.41(19) . . . . ?
P1 C1 C2 C3 -161.74(13) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C4 -176.53(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C2 N1 C6 C5 0.3(3) . . . . ?
ZN1 N1 C6 C5 -179.37(16) . . . . ?
C2 N1 C6 C7 176.40(15) . . . . ?
ZN1 N1 C6 C7 -3.2(2) . . . . ?
C4 C5 C6 N1 0.9(4) . . . . ?
C4 C5 C6 C7 -175.0(2) . . . . ?
N1 C6 C7 P2 155.97(13) . . . . ?
C5 C6 C7 P2 -28.0(3) . . . . ?
C20 P2 C7 C6 -95.33(16) . . . . ?
C16 P2 C7 C6 150.09(14) . . . . ?
C1 P1 C8 C10 -171.10(14) . . . . ?
C12 P1 C8 C10 -58.90(16) . . . . ?
ZN1 P1 C8 C10 80.81(15) . . . . ?
C1 P1 C8 C9 -47.56(16) . . . . ?
C12 P1 C8 C9 64.63(17) . . . . ?
ZN1 P1 C8 C9 -155.66(12) . . . . ?
C1 P1 C8 C11 72.65(16) . . . . ?
C12 P1 C8 C11 -175.16(14) . . . . ?
ZN1 P1 C8 C11 -35.44(17) . . . . ?
C1 P1 C12 C13 64.53(15) . . . . ?
C8 P1 C12 C13 -46.85(17) . . . . ?
ZN1 P1 C12 C13 169.51(12) . . . . ?
C1 P1 C12 C14 -55.65(13) . . . . ?
C8 P1 C12 C14 -167.03(12) . . . . ?
ZN1 P1 C12 C14 49.33(12) . . . . ?
C1 P1 C12 C15 -170.75(14) . . . . ?
C8 P1 C12 C15 77.88(16) . . . . ?
ZN1 P1 C12 C15 -65.76(15) . . . . ?
C20 P2 C16 C19 -68.0(2) . . . . ?
C7 P2 C16 C19 39.1(2) . . . . ?
C20 P2 C16 C17 172.8(2) . . . . ?
C7 P2 C16 C17 -80.1(2) . . . . ?
C20 P2 C16 C18 58.5(2) . . . . ?
C7 P2 C16 C18 165.62(18) . . . . ?
C7 P2 C20 C22 -61.2(2) . . . . ?
C16 P2 C20 C22 45.2(2) . . . . ?
C7 P2 C20 C23 59.6(2) . . . . ?
C16 P2 C20 C23 166.04(18) . . . . ?
C7 P2 C20 C21 174.7(2) . . . . ?
C16 P2 C20 C21 -78.8(2) . . . . ?
ZN1 N2 C24 C25 -17.8(2) . . . . ?
ZN1 N2 C24 C29 161.38(12) . . . . ?
N2 C24 C25 C26 178.03(15) . . . . ?
C29 C24 C25 C26 -1.2(2) . . . . ?
C24 C25 C26 C27 -0.5(2) . . . . ?
C25 C26 C27 C28 1.0(2) . . . . ?
C25 C26 C27 N3 -176.68(15) . . . . ?
O2 N3 C27 C28 179.06(15) . . . . ?
O1 N3 C27 C28 -2.1(2) . . . . ?
O2 N3 C27 C26 -3.2(2) . . . . ?
O1 N3 C27 C26 175.64(15) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
N3 C27 C28 C29 177.92(15) . . . . ?
C27 C28 C29 C24 -2.0(3) . . . . ?
C27 C28 C29 CL1 179.12(12) . . . . ?
N2 C24 C29 C28 -176.72(16) . . . . ?
C25 C24 C29 C28 2.5(2) . . . . ?
N2 C24 C29 CL1 2.1(2) . . . . ?
C25 C24 C29 CL1 -178.63(11) . . . . ?
