# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Complex_1a
_database_code_depnum_ccdc_archive 'CCDC 1863999'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H43 N2 P Zn'
_chemical_formula_weight         564.05

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   9.7230(9)
_cell_length_b                   21.559(2)
_cell_length_c                   14.9159(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.556(3)
_cell_angle_gamma                90
_cell_volume                     3026.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.36

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.20
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112848
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6990
_reflns_number_gt                5823
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0533P)²+1.0715P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6944
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.45868(2) 0.06831(2) 0.34462(2) 0.02535(7) Uani 1 1 d . . . . .
P1 P 0.27342(5) -0.03356(2) 0.22044(3) 0.02804(11) Uani 1 1 d . . . . .
N1 N 0.53634(16) -0.01414(7) 0.38601(9) 0.0298(3) Uani 1 1 d . . . . .
N2 N 0.64330(14) 0.10874(6) 0.34786(9) 0.0247(3) Uani 1 1 d . . . . .
C1 C 0.7266(3) -0.09259(9) 0.42752(15) 0.0462(5) Uani 1 1 d . . . . .
H1A H 0.6881 -0.1196 0.3743 0.069 Uiso 1 1 calc R U . . .
H1B H 0.6949 -0.1073 0.4812 0.069 Uiso 1 1 calc R U . . .
H1C H 0.8306 -0.0933 0.4421 0.069 Uiso 1 1 calc R U . . .
C2 C 0.6742(2) -0.02675(8) 0.40428(11) 0.0324(4) Uani 1 1 d . . . . .
C3 C 0.7804(2) 0.01720(9) 0.40242(12) 0.0321(4) Uani 1 1 d . . . . .
H3 H 0.8751 0.0024 0.4226 0.039 Uiso 1 1 calc R U . . .
C4 C 0.76713(18) 0.07960(8) 0.37514(12) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.90349(19) 0.11387(10) 0.37610(14) 0.0380(4) Uani 1 1 d . . . . .
H5A H 0.9075 0.1523 0.4117 0.057 Uiso 1 1 calc R U . . .
H5B H 0.9061 0.1238 0.3124 0.057 Uiso 1 1 calc R U . . .
H5C H 0.9850 0.0877 0.4048 0.057 Uiso 1 1 calc R U . . .
C6 C 0.63558(16) 0.17122(8) 0.31364(11) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.63919(18) 0.18183(9) 0.22102(12) 0.0303(4) Uani 1 1 d . . . . .
C8 C 0.6172(2) 0.24188(9) 0.18640(13) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.6201 0.2498 0.1243 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5911(2) 0.29020(9) 0.24075(15) 0.0389(4) Uani 1 1 d . . . . .
H9 H 0.5741 0.3308 0.2155 0.047 Uiso 1 1 calc R U . . .
H14A H 0.8437 0.1685 0.1322 0.047 Uiso 1 1 d R U . . .
C10 C 0.58983(19) 0.27950(9) 0.33183(14) 0.0347(4) Uani 1 1 d . . . . .
H10 H 0.5736 0.3131 0.3690 0.042 Uiso 1 1 calc R U . . .
C11 C 0.61194(17) 0.22014(8) 0.37027(12) 0.0274(3) Uani 1 1 d . . . . .
C12 C 0.6638(2) 0.12880(10) 0.15962(13) 0.0367(4) Uani 1 1 d . . . . .
H12 H 0.7137 0.0950 0.2012 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5230(2) 0.10237(11) 0.10294(15) 0.0474(5) Uani 1 1 d . . . . .
H13A H 0.4690 0.1351 0.0637 0.071 Uiso 1 1 calc R U . . .
H13B H 0.4679 0.0867 0.1448 0.071 Uiso 1 1 calc R U . . .
H13C H 0.5416 0.0684 0.0639 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7584(3) 0.14720(14) 0.09591(17) 0.0597(7) Uani 1 1 d . . . . .
H14B H 0.7868 0.1099 0.0676 0.072 Uiso 1 1 d R U . . .
H14C H 0.7058 0.1750 0.0473 0.072 Uiso 1 1 d R U . . .
C15 C 0.6141(2) 0.20977(9) 0.47148(13) 0.0356(4) Uani 1 1 d . . . . .
H15 H 0.5964 0.1646 0.4792 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7591(3) 0.22498(18) 0.53464(17) 0.0776(10) Uani 1 1 d . . . . .
H16A H 0.8316 0.1989 0.5181 0.116 Uiso 1 1 calc R U . . .
H16B H 0.7581 0.2171 0.5992 0.116 Uiso 1 1 calc R U . . .
H16C H 0.7812 0.2688 0.5273 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5003(2) 0.24549(12) 0.50354(17) 0.0494(5) Uani 1 1 d . . . . .
H17A H 0.4076 0.2380 0.4605 0.074 Uiso 1 1 calc R U . . .
H17B H 0.5220 0.2899 0.5051 0.074 Uiso 1 1 calc R U . . .
H17C H 0.4981 0.2316 0.5657 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4390(2) -0.06486(8) 0.39589(13) 0.0378(4) Uani 1 1 d . . . . .
H18A H 0.4436 -0.0709 0.4624 0.045 Uiso 1 1 calc R U . . .
H18B H 0.4706 -0.1038 0.3721 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2862(2) -0.05156(9) 0.34383(13) 0.0372(4) Uani 1 1 d . . . . .
H19A H 0.2499 -0.0160 0.3730 0.045 Uiso 1 1 calc R U . . .
H19B H 0.2264 -0.0881 0.3478 0.045 Uiso 1 1 calc R U . . .
C20 C 0.35283(19) -0.10423(8) 0.18793(11) 0.0286(3) Uani 1 1 d . . . . .
C21 C 0.4841(2) -0.09822(9) 0.16754(13) 0.0336(4) Uani 1 1 d . . . . .
H21 H 0.5222 -0.0580 0.1637 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5602(2) -0.14985(11) 0.15276(15) 0.0448(5) Uani 1 1 d . . . . .
H22 H 0.6501 -0.1450 0.1393 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5053(3) -0.20807(11) 0.15757(16) 0.0510(6) Uani 1 1 d . . . . .
H23 H 0.5581 -0.2436 0.1486 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3738(3) -0.21508(9) 0.17530(16) 0.0507(6) Uani 1 1 d . . . . .
H24 H 0.3350 -0.2554 0.1766 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2973(2) -0.16350(9) 0.19134(14) 0.0387(4) Uani 1 1 d . . . . .
H25 H 0.2074 -0.1687 0.2046 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0834(2) -0.04387(8) 0.16946(13) 0.0305(4) Uani 1 1 d . . . . .
C27 C -0.0173(2) -0.02624(10) 0.21706(16) 0.0449(5) Uani 1 1 d . . . . .
H27 H 0.0131 -0.0133 0.2798 0.054 Uiso 1 1 calc R U . . .
C28 C -0.1613(2) -0.02745(11) 0.17343(18) 0.0524(6) Uani 1 1 d . . . . .
H28 H -0.2287 -0.0159 0.2068 0.063 Uiso 1 1 calc R U . . .
C29 C -0.2068(2) -0.04517(10) 0.08269(17) 0.0443(5) Uani 1 1 d . . . . .
H29 H -0.3054 -0.0446 0.0527 0.053 Uiso 1 1 calc R U . . .
C30 C -0.1099(2) -0.06386(9) 0.03476(15) 0.0419(5) Uani 1 1 d . . . . .
H30 H -0.1418 -0.0773 -0.0277 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0350(2) -0.06302(9) 0.07811(13) 0.0357(4) Uani 1 1 d . . . . .
H31 H 0.1014 -0.0757 0.0447 0.043 Uiso 1 1 calc R U . . .
C32 C 0.28033(19) 0.11639(9) 0.32290(13) 0.0339(4) Uani 1 1 d . . . . .
H32A H 0.2052 0.0895 0.3361 0.041 Uiso 1 1 calc R U . . .
H32B H 0.2947 0.1515 0.3670 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2293(3) 0.14157(14) 0.22537(15) 0.0669(8) Uani 1 1 d . . . . .
H33A H 0.2182 0.1073 0.1809 0.100 Uiso 1 1 calc R U . . .
H33B H 0.2990 0.1713 0.2135 0.100 Uiso 1 1 calc R U . . .
H33C H 0.1377 0.1624 0.2186 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9689(15) . ?
Zn1 C32 1.9759(18) . ?
Zn1 N2 1.9851(14) . ?
P1 C26 1.8263(19) . ?
P1 C20 1.8278(18) . ?
P1 C19 1.8542(19) . ?
N1 C2 1.327(2) . ?
N1 C18 1.477(2) . ?
N2 C4 1.328(2) . ?
N2 C6 1.436(2) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.407(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.406(2) . ?
C6 C7 1.410(2) . ?
C7 C8 1.390(3) . ?
C7 C12 1.521(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(2) . ?
C12 C13 1.527(3) . ?
C12 C14 1.532(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9830 . ?
C14 H14B 0.9806 . ?
C14 H14C 0.9796 . ?
C15 C17 1.520(3) . ?
C15 C16 1.522(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.390(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.388(3) . ?
C26 C27 1.399(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.515(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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 C32 140.96(7) . . ?
N1 Zn1 N2 96.64(6) . . ?
C32 Zn1 N2 121.64(7) . . ?
C26 P1 C20 103.82(8) . . ?
C26 P1 C19 101.33(9) . . ?
C20 P1 C19 99.29(9) . . ?
C2 N1 C18 117.84(16) . . ?
C2 N1 Zn1 122.50(12) . . ?
C18 N1 Zn1 119.65(13) . . ?
C4 N2 C6 121.01(14) . . ?
C4 N2 Zn1 122.98(12) . . ?
C6 N2 Zn1 115.92(10) . . ?
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 . . ?
N1 C2 C3 124.50(16) . . ?
N1 C2 C1 120.15(18) . . ?
C3 C2 C1 115.34(18) . . ?
C4 C3 C2 129.62(17) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
N2 C4 C3 123.56(16) . . ?
N2 C4 C5 119.75(16) . . ?
C3 C4 C5 116.68(16) . . ?
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 . . ?
C11 C6 C7 121.01(16) . . ?
C11 C6 N2 119.48(15) . . ?
C7 C6 N2 119.26(15) . . ?
C8 C7 C6 118.41(17) . . ?
C8 C7 C12 120.61(17) . . ?
C6 C7 C12 120.97(16) . . ?
C9 C8 C7 121.18(18) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.97(18) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.22(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.18(16) . . ?
C10 C11 C15 120.29(16) . . ?
C6 C11 C15 121.51(15) . . ?
C7 C12 C13 111.04(16) . . ?
C7 C12 C14 112.88(18) . . ?
C13 C12 C14 110.36(18) . . ?
C7 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C14 C12 H12 107.4 . . ?
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 109.4 . . ?
H14A C14 H14B 109.4 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C11 114.10(17) . . ?
C17 C15 C16 109.30(18) . . ?
C11 C15 C16 111.22(18) . . ?
C17 C15 H15 107.3 . . ?
C11 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 112.18(15) . . ?
N1 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N1 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 P1 111.08(13) . . ?
C18 C19 H19A 109.4 . . ?
P1 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
P1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 118.63(17) . . ?
C21 C20 P1 116.91(13) . . ?
C25 C20 P1 124.14(15) . . ?
C22 C21 C20 121.10(19) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C31 C26 C27 118.13(18) . . ?
C31 C26 P1 120.18(14) . . ?
C27 C26 P1 121.30(14) . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.89(19) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 120.82(19) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 Zn1 114.05(14) . . ?
C33 C32 H32A 108.7 . . ?
Zn1 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
Zn1 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C18 N1 C2 C3 -176.77(16) . . . . ?
Zn1 N1 C2 C3 4.4(2) . . . . ?
C18 N1 C2 C1 4.4(2) . . . . ?
Zn1 N1 C2 C1 -174.45(13) . . . . ?
N1 C2 C3 C4 -5.7(3) . . . . ?
C1 C2 C3 C4 173.20(18) . . . . ?
C6 N2 C4 C3 -174.93(15) . . . . ?
Zn1 N2 C4 C3 1.5(2) . . . . ?
C6 N2 C4 C5 3.9(2) . . . . ?
Zn1 N2 C4 C5 -179.67(12) . . . . ?
C2 C3 C4 N2 2.3(3) . . . . ?
C2 C3 C4 C5 -176.58(17) . . . . ?
C4 N2 C6 C11 -104.73(18) . . . . ?
Zn1 N2 C6 C11 78.62(16) . . . . ?
C4 N2 C6 C7 80.9(2) . . . . ?
Zn1 N2 C6 C7 -95.78(15) . . . . ?
C11 C6 C7 C8 -0.7(2) . . . . ?
N2 C6 C7 C8 173.59(15) . . . . ?
C11 C6 C7 C12 -179.59(15) . . . . ?
N2 C6 C7 C12 -5.3(2) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C12 C7 C8 C9 178.34(17) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C10 C11 C15 178.32(17) . . . . ?
C7 C6 C11 C10 1.0(2) . . . . ?
N2 C6 C11 C10 -173.29(15) . . . . ?
C7 C6 C11 C15 -177.35(16) . . . . ?
N2 C6 C11 C15 8.4(2) . . . . ?
C8 C7 C12 C13 -84.7(2) . . . . ?
C6 C7 C12 C13 94.1(2) . . . . ?
C8 C7 C12 C14 39.8(3) . . . . ?
C6 C7 C12 C14 -141.33(19) . . . . ?
C10 C11 C15 C17 41.5(2) . . . . ?
C6 C11 C15 C17 -140.14(18) . . . . ?
C10 C11 C15 C16 -82.7(2) . . . . ?
C6 C11 C15 C16 95.7(2) . . . . ?
C2 N1 C18 C19 -160.93(16) . . . . ?
Zn1 N1 C18 C19 18.0(2) . . . . ?
N1 C18 C19 P1 54.27(18) . . . . ?
C26 P1 C19 C18 163.09(13) . . . . ?
C20 P1 C19 C18 56.86(14) . . . . ?
C26 P1 C20 C21 143.99(14) . . . . ?
C19 P1 C20 C21 -111.82(15) . . . . ?
C26 P1 C20 C25 -42.62(18) . . . . ?
C19 P1 C20 C25 61.57(17) . . . . ?
C25 C20 C21 C22 -1.4(3) . . . . ?
P1 C20 C21 C22 172.42(15) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -2.0(4) . . . . ?
C23 C24 C25 C20 1.1(3) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
P1 C20 C25 C24 -172.72(16) . . . . ?
C20 P1 C26 C31 -47.51(17) . . . . ?
C19 P1 C26 C31 -150.15(15) . . . . ?
C20 P1 C26 C27 139.76(17) . . . . ?
C19 P1 C26 C27 37.12(19) . . . . ?
C31 C26 C27 C28 -0.6(3) . . . . ?
P1 C26 C27 C28 172.29(18) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C27 C26 C31 C30 0.8(3) . . . . ?
P1 C26 C31 C30 -172.15(15) . . . . ?
C29 C30 C31 C26 0.4(3) . . . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_2b
_database_code_depnum_ccdc_archive 'CCDC 1864002'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H57 N2 O P Zn'
_chemical_formula_weight         726.28

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   12.8320(5)
_cell_length_b                   17.0896(5)
_cell_length_c                   18.1726(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.809(3)
_cell_angle_gamma                90
_cell_volume                     3984.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223.00(10)
_cell_measurement_reflns_used    6453
_cell_measurement_theta_min      3.0140
_cell_measurement_theta_max      25.9740

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1552.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29941
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11028
_reflns_number_gt                6056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0378P)²+1.9961P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9658
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

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 0.64135(2) 0.71915(2) 1.00956(2) 0.02966(10) Uani 1 1 d . . . . .
O1 O 0.55319(15) 0.71932(10) 0.92513(10) 0.0334(4) Uani 1 1 d . . . . .
P1 P 0.70054(6) 0.85674(4) 1.03242(4) 0.03389(18) Uani 1 1 d . . . . .
N1 N 0.73360(17) 0.62747(12) 1.02192(11) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.57878(18) 0.72032(13) 1.10907(12) 0.0332(5) Uani 1 1 d . . . . .
C1 C 0.8080(3) 0.51856(17) 1.09463(17) 0.0472(8) Uani 1 1 d . . . . .
H1A H 0.7731 0.4754 1.0710 0.071 Uiso 1 1 calc R U . . .
H1B H 0.8186 0.5069 1.1459 0.071 Uiso 1 1 calc R U . . .
H1C H 0.8741 0.5270 1.0719 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7417(2) 0.59167(15) 1.08681(15) 0.0331(6) Uani 1 1 d . . . . .
C3 C 0.6919(2) 0.61644(16) 1.15049(15) 0.0363(7) Uani 1 1 d . . . . .
H3 H 0.7121 0.5897 1.1929 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6166(2) 0.67462(17) 1.16162(14) 0.0362(7) Uani 1 1 d . . . . .
C5 C 0.5788(3) 0.6820(2) 1.24019(16) 0.0558(9) Uani 1 1 d . . . . .
H5A H 0.5773 0.7362 1.2540 0.084 Uiso 1 1 calc R U . . .
H5B H 0.6253 0.6540 1.2727 0.084 Uiso 1 1 calc R U . . .
H5C H 0.5100 0.6603 1.2435 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4973(2) 0.77792(18) 1.12466(16) 0.0422(7) Uani 1 1 d . . . . .
H6A H 0.4614 0.7621 1.1689 0.051 Uiso 1 1 calc R U . . .
H6B H 0.4468 0.7776 1.0844 0.051 Uiso 1 1 calc R U . . .
C7 C 0.5378(3) 0.86113(19) 1.13509(17) 0.0500(8) Uani 1 1 d . . . . .
H7A H 0.5933 0.8602 1.1719 0.060 Uiso 1 1 calc R U . . .
H7B H 0.4818 0.8930 1.1544 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5790(2) 0.90073(18) 1.06574(18) 0.0466(8) Uani 1 1 d . . . . .
H8A H 0.5912 0.9557 1.0761 0.056 Uiso 1 1 calc R U . . .
H8B H 0.5262 0.8975 1.0271 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7866(2) 0.86520(16) 1.11221(15) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.8265(2) 0.79841(16) 1.14462(15) 0.0350(7) Uani 1 1 d . . . . .
H10 H 0.8109 0.7497 1.1244 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8895(3) 0.8030(2) 1.20686(17) 0.0498(8) Uani 1 1 d . . . . .
H11 H 0.9166 0.7577 1.2281 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9118(3) 0.8743(2) 1.23702(18) 0.0567(9) Uani 1 1 d . . . . .
H12 H 0.9535 0.8773 1.2792 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8731(3) 0.9415(2) 1.20574(19) 0.0589(10) Uani 1 1 d . . . . .
H13 H 0.8893 0.9898 1.2264 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8101(3) 0.93747(18) 1.14361(18) 0.0505(9) Uani 1 1 d . . . . .
H14 H 0.7834 0.9831 1.1227 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7512(2) 0.92871(15) 0.96841(16) 0.0372(7) Uani 1 1 d . . . . .
C16 C 0.8577(3) 0.94210(19) 0.96535(18) 0.0517(9) Uani 1 1 d . . . . .
H16 H 0.9021 0.9168 0.9985 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8987(3) 0.9922(2) 0.9141(2) 0.0642(10) Uani 1 1 d . . . . .
H17 H 0.9703 1.0002 0.9128 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8347(4) 1.0305(2) 0.8648(2) 0.0641(11) Uani 1 1 d . . . . .
H18 H 0.8624 1.0644 0.8301 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7297(3) 1.0180(2) 0.86769(18) 0.0598(10) Uani 1 1 d . . . . .
H19 H 0.6858 1.0441 0.8347 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6873(3) 0.96741(18) 0.91847(17) 0.0472(8) Uani 1 1 d . . . . .
H20 H 0.6156 0.9594 0.9191 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7876(2) 0.59624(15) 0.95969(15) 0.0335(6) Uani 1 1 d . . . . .
C22 C 0.8847(3) 0.62719(18) 0.94105(18) 0.0471(8) Uani 1 1 d . . . . .
C23 C 0.9337(3) 0.5996(2) 0.87862(19) 0.0558(9) Uani 1 1 d . . . . .
H23 H 0.9982 0.6198 0.8658 0.067 Uiso 1 1 calc R U . . .
C24 C 0.8879(3) 0.5429(2) 0.83567(18) 0.0551(9) Uani 1 1 d . . . . .
H24 H 0.9213 0.5251 0.7937 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7933(3) 0.51244(19) 0.85443(17) 0.0515(9) Uani 1 1 d . . . . .
H25 H 0.7632 0.4741 0.8247 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7406(2) 0.53737(16) 0.91691(15) 0.0380(7) Uani 1 1 d . . . . .
C27 C 0.9373(3) 0.6895(3) 0.9876(2) 0.0769(13) Uani 1 1 d . . . . .
H27 H 0.8843 0.7123 1.0195 0.092 Uiso 1 1 calc R U . . .
C28 C 1.0209(5) 0.6543(3) 1.0368(2) 0.128(2) Uani 1 1 d . . . . .
H28A H 1.0714 0.6280 1.0071 0.191 Uiso 1 1 calc R U . . .
H28B H 0.9899 0.6174 1.0697 0.191 Uiso 1 1 calc R U . . .
H28C H 1.0546 0.6950 1.0647 0.191 Uiso 1 1 calc R U . . .
C29 C 0.9845(4) 0.7550(3) 0.9447(3) 0.108(2) Uani 1 1 d . . . . .
H29A H 1.0425 0.7356 0.9174 0.162 Uiso 1 1 calc R U . . .
H29B H 1.0079 0.7953 0.9778 0.162 Uiso 1 1 calc R U . . .
H29C H 0.9332 0.7762 0.9112 0.162 Uiso 1 1 calc R U . . .
C30 C 0.6371(3) 0.50041(18) 0.93635(18) 0.0476(8) Uani 1 1 d . . . . .
H30 H 0.6188 0.5189 0.9855 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5505(3) 0.5252(2) 0.8839(2) 0.0629(10) Uani 1 1 d . . . . .
H31A H 0.5423 0.5810 0.8860 0.094 Uiso 1 1 calc R U . . .
H31B H 0.4866 0.5004 0.8978 0.094 Uiso 1 1 calc R U . . .
H31C H 0.5678 0.5099 0.8347 0.094 Uiso 1 1 calc R U . . .
C32 C 0.6436(3) 0.4109(2) 0.9395(2) 0.0781(13) Uani 1 1 d . . . . .
H32A H 0.6497 0.3905 0.8906 0.117 Uiso 1 1 calc R U . . .
H32B H 0.5817 0.3905 0.9616 0.117 Uiso 1 1 calc R U . . .
H32C H 0.7034 0.3957 0.9684 0.117 Uiso 1 1 calc R U . . .
C33 C 0.5261(2) 0.77829(14) 0.88049(14) 0.0287(6) Uani 1 1 d . . . . .
C34 C 0.4256(2) 0.81149(16) 0.88531(15) 0.0349(7) Uani 1 1 d . . . . .
C35 C 0.3975(3) 0.87173(17) 0.83788(17) 0.0438(8) Uani 1 1 d . . . . .
H35 H 0.3318 0.8942 0.8417 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4646(3) 0.89889(18) 0.78541(19) 0.0512(9) Uani 1 1 d . . . . .
H36 H 0.4448 0.9398 0.7545 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5612(3) 0.86479(18) 0.77907(17) 0.0475(8) Uani 1 1 d . . . . .
H37 H 0.6056 0.8823 0.7425 0.057 Uiso 1 1 calc R U . . .
C38 C 0.5945(2) 0.80487(16) 0.82576(15) 0.0359(7) Uani 1 1 d . . . . .
C39 C 0.3473(2) 0.77693(18) 0.93721(16) 0.0424(7) Uani 1 1 d . . . . .
H39 H 0.3869 0.7517 0.9771 0.051 Uiso 1 1 calc R U . . .
C40 C 0.2849(3) 0.7133(2) 0.8985(2) 0.0599(10) Uani 1 1 d . . . . .
H40A H 0.2474 0.7354 0.8574 0.090 Uiso 1 1 calc R U . . .
H40B H 0.2366 0.6907 0.9322 0.090 Uiso 1 1 calc R U . . .
H40C H 0.3314 0.6735 0.8812 0.090 Uiso 1 1 calc R U . . .
C41 C 0.2759(3) 0.8361(2) 0.9724(2) 0.0767(12) Uani 1 1 d . . . . .
H41A H 0.3168 0.8775 0.9939 0.115 Uiso 1 1 calc R U . . .
H41B H 0.2361 0.8110 1.0100 0.115 Uiso 1 1 calc R U . . .
H41C H 0.2295 0.8574 0.9357 0.115 Uiso 1 1 calc R U . . .
C42 C 0.6988(3) 0.76587(19) 0.81659(17) 0.0470(8) Uani 1 1 d . . . . .
H42 H 0.7225 0.7493 0.8657 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7832(3) 0.8179(2) 0.7858(2) 0.0777(12) Uani 1 1 d . . . . .
H43A H 0.8495 0.7925 0.7915 0.117 Uiso 1 1 calc R U . . .
H43B H 0.7843 0.8667 0.8119 0.117 Uiso 1 1 calc R U . . .
H43C H 0.7692 0.8274 0.7346 0.117 Uiso 1 1 calc R U . . .
C44 C 0.6887(3) 0.6941(2) 0.7711(3) 0.0784(12) Uani 1 1 d . . . . .
H44A H 0.6379 0.6599 0.7923 0.118 Uiso 1 1 calc R U . . .
H44B H 0.7548 0.6678 0.7695 0.118 Uiso 1 1 calc R U . . .
H44C H 0.6669 0.7081 0.7220 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8932(17) . ?
Zn1 N1 1.975(2) . ?
Zn1 N2 1.989(2) . ?
Zn1 P1 2.5039(8) . ?
O1 C33 1.337(3) . ?
P1 C9 1.816(3) . ?
P1 C15 1.819(3) . ?
P1 C8 1.841(3) . ?
N1 C2 1.331(3) . ?
N1 C21 1.437(3) . ?
N2 C4 1.321(3) . ?
N2 C6 1.467(4) . ?
C1 C2 1.517(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.520(4) . ?
C6 C7 1.525(4) . ?
C7 C8 1.531(4) . ?
C9 C10 1.380(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.364(5) . ?
C12 C13 1.371(5) . ?
C13 C14 1.381(4) . ?
C15 C20 1.383(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.372(5) . ?
C18 C19 1.366(5) . ?
C19 C20 1.382(5) . ?
C21 C22 1.399(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.514(5) . ?
C23 C24 1.371(5) . ?
C24 C25 1.369(5) . ?
C25 C26 1.396(4) . ?
C26 C30 1.517(4) . ?
C27 C29 1.498(6) . ?
C27 C28 1.511(6) . ?
C30 C31 1.514(4) . ?
C30 C32 1.533(5) . ?
C33 C38 1.412(4) . ?
C33 C34 1.412(4) . ?
C34 C35 1.387(4) . ?
C34 C39 1.508(4) . ?
C35 C36 1.374(5) . ?
C36 C37 1.377(5) . ?
C37 C38 1.393(4) . ?
C38 C42 1.506(4) . ?
C39 C41 1.513(5) . ?
C39 C40 1.518(4) . ?
C42 C44 1.484(5) . ?
C42 C43 1.514(5) . ?

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
O1 Zn1 N1 116.35(8) . . ?
O1 Zn1 N2 119.51(9) . . ?
N1 Zn1 N2 98.83(9) . . ?
O1 Zn1 P1 108.02(6) . . ?
N1 Zn1 P1 123.11(7) . . ?
N2 Zn1 P1 88.00(7) . . ?
C33 O1 Zn1 129.83(15) . . ?
C9 P1 C15 103.76(13) . . ?
C9 P1 C8 102.32(14) . . ?
C15 P1 C8 104.26(14) . . ?
C9 P1 Zn1 112.76(9) . . ?
C15 P1 Zn1 129.72(9) . . ?
C8 P1 Zn1 100.46(11) . . ?
C2 N1 C21 119.6(2) . . ?
C2 N1 Zn1 120.31(18) . . ?
C21 N1 Zn1 120.00(16) . . ?
C4 N2 C6 120.9(2) . . ?
C4 N2 Zn1 120.17(19) . . ?
C6 N2 Zn1 118.71(18) . . ?
N1 C2 C3 124.3(3) . . ?
N1 C2 C1 119.9(3) . . ?
C3 C2 C1 115.8(2) . . ?
C2 C3 C4 131.2(3) . . ?
N2 C4 C3 124.2(3) . . ?
N2 C4 C5 120.8(3) . . ?
C3 C4 C5 115.0(3) . . ?
N2 C6 C7 114.0(2) . . ?
C6 C7 C8 115.5(3) . . ?
C7 C8 P1 113.2(2) . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 P1 119.5(2) . . ?
C14 C9 P1 121.6(2) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 119.7(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C9 120.0(3) . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 P1 121.9(3) . . ?
C16 C15 P1 119.9(2) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 118.8(3) . . ?
C18 C19 C20 121.5(3) . . ?
C19 C20 C15 120.1(3) . . ?
C22 C21 C26 121.0(3) . . ?
C22 C21 N1 119.4(2) . . ?
C26 C21 N1 119.6(3) . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 C27 119.5(3) . . ?
C21 C22 C27 121.5(3) . . ?
C24 C23 C22 120.7(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 121.8(3) . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C30 119.8(3) . . ?
C21 C26 C30 122.7(3) . . ?
C29 C27 C28 108.5(3) . . ?
C29 C27 C22 114.5(4) . . ?
C28 C27 C22 110.9(4) . . ?
C31 C30 C26 112.0(3) . . ?
C31 C30 C32 110.0(3) . . ?
C26 C30 C32 112.2(3) . . ?
O1 C33 C38 120.7(2) . . ?
O1 C33 C34 119.7(2) . . ?
C38 C33 C34 119.5(2) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 C39 120.6(3) . . ?
C33 C34 C39 119.9(2) . . ?
C36 C35 C34 121.5(3) . . ?
C35 C36 C37 119.3(3) . . ?
C36 C37 C38 121.9(3) . . ?
C37 C38 C33 118.5(3) . . ?
C37 C38 C42 121.6(3) . . ?
C33 C38 C42 119.9(3) . . ?
C34 C39 C41 114.6(3) . . ?
C34 C39 C40 110.0(2) . . ?
C41 C39 C40 110.9(3) . . ?
C44 C42 C38 110.9(3) . . ?
C44 C42 C43 109.7(3) . . ?
C38 C42 C43 115.0(3) . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_1b
_database_code_depnum_ccdc_archive 'CCDC 1864000'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_vrf_PLAT910_Complex_1b          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).      11 Note
RESPONSE: Missing reflections at low angle are most likely obscured by
the beam stop.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H45 N2 P Zn'
_chemical_formula_weight         578.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   18.287(3)
_cell_length_b                   11.4487(14)
_cell_length_c                   18.253(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.024(3)
_cell_angle_gamma                90
_cell_volume                     3517.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    157.15
_cell_measurement_reflns_used    8520
_cell_measurement_theta_min      3.0043
_cell_measurement_theta_max      27.6178

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_max          0.50
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      157.15
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23099
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7993
_reflns_number_gt                6340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+1.6768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7993
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.27498(2) 0.56217(3) 0.40174(2) 0.02912(12) Uani 1 1 d . . . . .
P1 P 0.30533(5) 0.55856(7) 0.55791(5) 0.03082(19) Uani 1 1 d . . . . .
N1 N 0.23952(15) 0.7239(2) 0.41096(15) 0.0303(6) Uani 1 1 d . . . . .
N2 N 0.16782(13) 0.50023(19) 0.33551(14) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.1399(2) 0.8723(3) 0.4068(2) 0.0497(9) Uani 1 1 d . . . . .
H1A H 0.171629 0.893426 0.460913 0.075 Uiso 1 1 calc R U . . .
H1B H 0.084856 0.871428 0.398904 0.075 Uiso 1 1 calc R U . . .
H1C H 0.147995 0.928168 0.371486 0.075 Uiso 1 1 calc R U . . .
C2 C 0.16416(19) 0.7519(3) 0.38972(18) 0.0314(7) Uani 1 1 d . . . . .
C3 C 0.10107(19) 0.6754(3) 0.34933(19) 0.0328(7) Uani 1 1 d . . . . .
H3 H 0.050809 0.704385 0.340418 0.039 Uiso 1 1 calc R U . . .
C4 C 0.10200(17) 0.5621(2) 0.32034(18) 0.0271(6) Uani 1 1 d . . . . .
C5 C 0.02160(19) 0.5117(3) 0.2688(2) 0.0410(8) Uani 1 1 d . . . . .
H5A H 0.007591 0.535829 0.214604 0.062 Uiso 1 1 calc R U . . .
H5B H -0.017689 0.539395 0.287330 0.062 Uiso 1 1 calc R U . . .
H5C H 0.023980 0.427994 0.271754 0.062 Uiso 1 1 calc R U . . .
C6 C 0.16292(16) 0.3912(2) 0.29467(18) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.17508(18) 0.2867(3) 0.33779(19) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.1721(2) 0.1823(3) 0.2974(2) 0.0406(8) Uani 1 1 d . . . . .
H8 H 0.179452 0.112049 0.325038 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1586(2) 0.1805(3) 0.2182(2) 0.0483(9) Uani 1 1 d . . . . .
H9 H 0.155261 0.109668 0.192162 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1499(2) 0.2843(3) 0.1772(2) 0.0454(9) Uani 1 1 d . . . . .
H10 H 0.141819 0.282780 0.123634 0.054 Uiso 1 1 calc R U . . .
C11 C 0.15298(19) 0.3909(3) 0.2146(2) 0.0343(7) Uani 1 1 d . . . . .
C12 C 0.1882(2) 0.2876(3) 0.4253(2) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.217516 0.359421 0.447779 0.048 Uiso 1 1 calc R U . . .
C13 C 0.1107(3) 0.2952(5) 0.4369(3) 0.0711(14) Uani 1 1 d . . . . .
H13A H 0.081467 0.362500 0.409491 0.107 Uiso 1 1 calc R U . . .
H13B H 0.121695 0.301720 0.492687 0.107 Uiso 1 1 calc R U . . .
H13C H 0.079832 0.226066 0.415994 0.107 Uiso 1 1 calc R U . . .
C14 C 0.2390(3) 0.1875(3) 0.4731(3) 0.0578(11) Uani 1 1 d . . . . .
H14A H 0.209958 0.115670 0.457563 0.087 Uiso 1 1 calc R U . . .
H14B H 0.252458 0.200987 0.528779 0.087 Uiso 1 1 calc R U . . .
H14C H 0.286761 0.182623 0.463205 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1496(2) 0.5042(3) 0.1694(2) 0.0426(8) Uani 1 1 d . . . . .
H15 H 0.140207 0.568043 0.200411 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0822(3) 0.5064(4) 0.0867(3) 0.0680(13) Uani 1 1 d . . . . .
H16A H 0.092068 0.448754 0.053464 0.102 Uiso 1 1 calc R U . . .
H16B H 0.079495 0.582339 0.063425 0.102 Uiso 1 1 calc R U . . .
H16C H 0.032731 0.489568 0.091267 0.102 Uiso 1 1 calc R U . . .
C17 C 0.2304(3) 0.5262(4) 0.1647(3) 0.0611(12) Uani 1 1 d . . . . .
H17A H 0.270932 0.529496 0.217506 0.092 Uiso 1 1 calc R U . . .
H17B H 0.228798 0.598904 0.137974 0.092 Uiso 1 1 calc R U . . .
H17C H 0.241879 0.463849 0.135671 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3028(2) 0.8080(3) 0.4528(2) 0.0417(8) Uani 1 1 d . . . . .
H18A H 0.283300 0.886315 0.435792 0.050 Uiso 1 1 calc R U . . .
H18B H 0.347277 0.794202 0.437508 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3323(2) 0.8014(3) 0.5432(2) 0.0444(9) Uani 1 1 d . . . . .
H19A H 0.287498 0.814913 0.557989 0.053 Uiso 1 1 calc R U . . .
H19B H 0.369943 0.864280 0.565750 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3718(2) 0.6868(3) 0.5807(2) 0.0441(8) Uani 1 1 d . . . . .
H20A H 0.395575 0.696869 0.638009 0.053 Uiso 1 1 calc R U . . .
H20B H 0.414355 0.670568 0.563076 0.053 Uiso 1 1 calc R U . . .
C21 C 0.23400(18) 0.6011(3) 0.60116(19) 0.0328(7) Uani 1 1 d . . . . .
C22 C 0.1535(2) 0.6008(3) 0.5530(2) 0.0420(8) Uani 1 1 d . . . . .
H22 H 0.136305 0.578587 0.499926 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0985(2) 0.6337(3) 0.5846(3) 0.0534(10) Uani 1 1 d . . . . .
H23 H 0.044544 0.633348 0.552453 0.064 Uiso 1 1 calc R U . . .
C24 C 0.1236(3) 0.6668(3) 0.6628(3) 0.0538(11) Uani 1 1 d . . . . .
H24 H 0.086562 0.688591 0.683470 0.065 Uiso 1 1 calc R U . . .
C25 C 0.2023(3) 0.6679(3) 0.7102(3) 0.0554(11) Uani 1 1 d . . . . .
H25 H 0.218683 0.690635 0.763123 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2584(2) 0.6355(3) 0.6803(2) 0.0478(9) Uani 1 1 d . . . . .
H26 H 0.312211 0.636852 0.713017 0.057 Uiso 1 1 calc R U . . .
C27 C 0.36408(19) 0.4484(3) 0.6290(2) 0.0377(7) Uani 1 1 d . . . . .
C28 C 0.3253(2) 0.3678(3) 0.6590(2) 0.0466(9) Uani 1 1 d . . . . .
H28 H 0.271033 0.375554 0.645858 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3659(2) 0.2774(4) 0.7075(2) 0.0573(10) Uani 1 1 d . . . . .
H29 H 0.339174 0.224704 0.726899 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4470(3) 0.2651(4) 0.7273(3) 0.0689(13) Uani 1 1 d . . . . .
H30 H 0.474716 0.203548 0.759451 0.083 Uiso 1 1 calc R U . . .
C31 C 0.4861(3) 0.3449(5) 0.6990(3) 0.0748(14) Uani 1 1 d . . . . .
H31 H 0.540634 0.337988 0.713455 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4454(2) 0.4346(4) 0.6495(3) 0.0553(10) Uani 1 1 d . . . . .
H32 H 0.472441 0.486260 0.629686 0.066 Uiso 1 1 calc R U . . .
C33 C 0.3779(2) 0.5104(3) 0.4004(2) 0.0454(9) Uani 1 1 d . . . . .
H33A H 0.378979 0.529548 0.349075 0.054 Uiso 1 1 calc R U . . .
H33B H 0.420423 0.553568 0.440636 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3938(2) 0.3811(4) 0.4154(3) 0.0657(13) Uani 1 1 d . . . . .
H34A H 0.395802 0.361838 0.467366 0.099 Uiso 1 1 calc R U . . .
H34B H 0.443741 0.361870 0.412513 0.099 Uiso 1 1 calc R U . . .
H34C H 0.352097 0.337396 0.375961 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C33 1.983(3) . ?
Zn1 N2 1.988(2) . ?
Zn1 N1 1.991(2) . ?
Zn1 P1 2.6828(10) . ?
P1 C27 1.827(3) . ?
P1 C21 1.835(3) . ?
P1 C20 1.846(3) . ?
N1 C2 1.317(4) . ?
N1 C18 1.469(4) . ?
N2 C4 1.329(4) . ?
N2 C6 1.438(4) . ?
C1 C2 1.517(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.406(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.516(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.400(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.520(5) . ?
C8 C9 1.368(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C15 1.525(5) . ?
C12 C13 1.516(5) . ?
C12 C14 1.517(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.532(5) . ?
C15 C17 1.532(5) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.524(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.525(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.389(4) . ?
C21 C26 1.391(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.394(5) . ?
C27 C28 1.399(5) . ?
C28 C29 1.376(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.513(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
C33 Zn1 N2 126.92(13) . . ?
C33 Zn1 N1 128.42(13) . . ?
N2 Zn1 N1 96.14(10) . . ?
C33 Zn1 P1 101.86(12) . . ?
N2 Zn1 P1 112.69(7) . . ?
N1 Zn1 P1 82.15(8) . . ?
C27 P1 C21 101.37(15) . . ?
C27 P1 C20 103.68(16) . . ?
C21 P1 C20 102.00(16) . . ?
C27 P1 Zn1 125.80(11) . . ?
C21 P1 Zn1 124.51(11) . . ?
C20 P1 Zn1 94.11(12) . . ?
C2 N1 C18 121.0(3) . . ?
C2 N1 Zn1 122.6(2) . . ?
C18 N1 Zn1 115.9(2) . . ?
C4 N2 C6 119.1(2) . . ?
C4 N2 Zn1 122.25(19) . . ?
C6 N2 Zn1 118.14(17) . . ?
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 . . ?
N1 C2 C3 123.6(3) . . ?
N1 C2 C1 121.1(3) . . ?
C3 C2 C1 115.4(3) . . ?
C4 C3 C2 130.2(3) . . ?
C4 C3 H3 114.9 . . ?
C2 C3 H3 114.9 . . ?
N2 C4 C3 123.9(3) . . ?
N2 C4 C5 120.4(3) . . ?
C3 C4 C5 115.7(3) . . ?
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 . . ?
C11 C6 C7 120.8(3) . . ?
C11 C6 N2 119.9(3) . . ?
C7 C6 N2 119.1(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 121.2(3) . . ?
C6 C7 C12 120.7(3) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C6 118.6(3) . . ?
C10 C11 C15 119.7(3) . . ?
C6 C11 C15 121.6(3) . . ?
C13 C12 C14 111.0(3) . . ?
C13 C12 C7 112.1(3) . . ?
C14 C12 C7 114.1(3) . . ?
C13 C12 H12 106.3 . . ?
C14 C12 H12 106.3 . . ?
C7 C12 H12 106.3 . . ?
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 . . ?
C11 C15 C16 113.2(3) . . ?
C11 C15 C17 109.5(3) . . ?
C16 C15 C17 111.3(3) . . ?
C11 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 113.8(3) . . ?
N1 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 115.7(3) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 P1 115.4(2) . . ?
C19 C20 H20A 108.4 . . ?
P1 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
P1 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 P1 118.9(3) . . ?
C26 C21 P1 121.9(3) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C32 C27 C28 118.1(3) . . ?
C32 C27 P1 122.6(3) . . ?
C28 C27 P1 119.1(2) . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 Zn1 114.0(2) . . ?
C34 C33 H33A 108.8 . . ?
Zn1 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
Zn1 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C18 N1 C2 C3 179.7(3) . . . . ?
Zn1 N1 C2 C3 -8.5(4) . . . . ?
C18 N1 C2 C1 0.7(5) . . . . ?
Zn1 N1 C2 C1 172.5(2) . . . . ?
N1 C2 C3 C4 -3.4(5) . . . . ?
C1 C2 C3 C4 175.7(3) . . . . ?
C6 N2 C4 C3 -172.2(3) . . . . ?
Zn1 N2 C4 C3 -0.4(4) . . . . ?
C6 N2 C4 C5 7.6(4) . . . . ?
Zn1 N2 C4 C5 179.4(2) . . . . ?
C2 C3 C4 N2 8.5(5) . . . . ?
C2 C3 C4 C5 -171.3(3) . . . . ?
C4 N2 C6 C11 75.0(4) . . . . ?
Zn1 N2 C6 C11 -97.1(3) . . . . ?
C4 N2 C6 C7 -110.5(3) . . . . ?
Zn1 N2 C6 C7 77.4(3) . . . . ?
C11 C6 C7 C8 -3.9(4) . . . . ?
N2 C6 C7 C8 -178.4(3) . . . . ?
C11 C6 C7 C12 178.2(3) . . . . ?
N2 C6 C7 C12 3.8(4) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C12 C7 C8 C9 178.6(3) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C6 -1.8(5) . . . . ?
C9 C10 C11 C15 175.2(3) . . . . ?
C7 C6 C11 C10 4.4(5) . . . . ?
N2 C6 C11 C10 178.9(3) . . . . ?
C7 C6 C11 C15 -172.5(3) . . . . ?
N2 C6 C11 C15 1.9(4) . . . . ?
C8 C7 C12 C13 -96.0(4) . . . . ?
C6 C7 C12 C13 81.8(4) . . . . ?
C8 C7 C12 C14 31.3(5) . . . . ?
C6 C7 C12 C14 -150.9(3) . . . . ?
C10 C11 C15 C16 48.6(5) . . . . ?
C6 C11 C15 C16 -134.5(4) . . . . ?
C10 C11 C15 C17 -76.3(4) . . . . ?
C6 C11 C15 C17 100.7(4) . . . . ?
C2 N1 C18 C19 90.7(4) . . . . ?
Zn1 N1 C18 C19 -81.6(3) . . . . ?
N1 C18 C19 C20 63.6(4) . . . . ?
C18 C19 C20 P1 -67.4(4) . . . . ?
C27 P1 C20 C19 -167.0(3) . . . . ?
C21 P1 C20 C19 -62.0(3) . . . . ?
Zn1 P1 C20 C19 64.6(3) . . . . ?
C27 P1 C21 C22 -128.6(3) . . . . ?
C20 P1 C21 C22 124.5(3) . . . . ?
Zn1 P1 C21 C22 21.0(3) . . . . ?
C27 P1 C21 C26 52.5(3) . . . . ?
C20 P1 C21 C26 -54.3(3) . . . . ?
Zn1 P1 C21 C26 -157.9(2) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
P1 C21 C22 C23 -179.4(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
P1 C21 C26 C25 179.4(3) . . . . ?
C21 P1 C27 C32 -144.4(3) . . . . ?
C20 P1 C27 C32 -38.9(3) . . . . ?
Zn1 P1 C27 C32 66.5(3) . . . . ?
C21 P1 C27 C28 41.3(3) . . . . ?
C20 P1 C27 C28 146.8(3) . . . . ?
Zn1 P1 C27 C28 -107.7(3) . . . . ?
C32 C27 C28 C29 0.1(6) . . . . ?
P1 C27 C28 C29 174.6(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C32 -1.8(8) . . . . ?
C30 C31 C32 C27 1.9(8) . . . . ?
C28 C27 C32 C31 -1.0(6) . . . . ?
P1 C27 C32 C31 -175.3(4) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_2a
_database_code_depnum_ccdc_archive 'CCDC 1864001'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H55 N2 O P Zn'
_chemical_formula_weight         712.25

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   19.9034(11)
_cell_length_b                   22.2475(12)
_cell_length_c                   17.4182(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7712.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.12
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110312
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.339
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8858
_reflns_number_gt                6499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0360P)²+6.3030P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8827
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.02585(2) 0.56466(2) 0.81693(2) 0.01677(7) Uani 1 1 d . . . . .
O1 O 0.00393(7) 0.64711(6) 0.82681(8) 0.0192(3) Uani 1 1 d . . . . .
P1 P -0.04829(3) 0.52638(2) 0.71295(3) 0.01792(12) Uani 1 1 d . . . . .
N1 N 0.11844(9) 0.54519(8) 0.84496(10) 0.0189(4) Uani 1 1 d . . . . .
N2 N -0.02105(8) 0.49901(8) 0.87322(9) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.20396(11) 0.48831(11) 0.91634(14) 0.0304(5) Uani 1 1 d . . . . .
H1A H 0.2316 0.4869 0.8698 0.046 Uiso 1 1 calc R U . . .
H1B H 0.2065 0.4496 0.9430 0.046 Uiso 1 1 calc R U . . .
H1C H 0.2205 0.5202 0.9503 0.046 Uiso 1 1 calc R U . . .
C2 C 0.13170(11) 0.50117(9) 0.89465(12) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.08296(11) 0.46458(10) 0.92904(12) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.0998 0.4375 0.9665 0.028 Uiso 1 1 calc R U . . .
C4 C 0.01301(11) 0.46140(10) 0.91721(11) 0.0211(5) Uani 1 1 d . . . . .
C5 C -0.02315(12) 0.40985(11) 0.95625(14) 0.0286(5) Uani 1 1 d . . . . .
H5A H -0.0646 0.4247 0.9799 0.043 Uiso 1 1 calc R U . . .
H5B H 0.0059 0.3925 0.9959 0.043 Uiso 1 1 calc R U . . .
H5C H -0.0342 0.3790 0.9182 0.043 Uiso 1 1 calc R U . . .
C6 C -0.09169(11) 0.48545(10) 0.85478(12) 0.0229(5) Uani 1 1 d . . . . .
H6A H -0.1203 0.4947 0.8997 0.027 Uiso 1 1 calc R U . . .
H6B H -0.0964 0.4421 0.8432 0.027 Uiso 1 1 calc R U . . .
C7 C -0.11537(10) 0.52250(10) 0.78544(12) 0.0213(4) Uani 1 1 d . . . . .
H7A H -0.1274 0.5636 0.8023 0.026 Uiso 1 1 calc R U . . .
H7B H -0.1558 0.5037 0.7628 0.026 Uiso 1 1 calc R U . . .
C8 C -0.03954(10) 0.44854(9) 0.68231(11) 0.0194(4) Uani 1 1 d . . . . .
C9 C 0.01087(11) 0.41286(10) 0.71446(12) 0.0228(5) Uani 1 1 d . . . . .
H9 H 0.0413 0.4298 0.7505 0.027 Uiso 1 1 calc R U . . .
C10 C 0.01685(12) 0.35271(10) 0.69418(13) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.0511 0.3287 0.7166 0.033 Uiso 1 1 calc R U . . .
C11 C -0.02696(12) 0.32781(10) 0.64144(13) 0.0285(5) Uani 1 1 d . . . . .
H11 H -0.0226 0.2868 0.6273 0.034 Uiso 1 1 calc R U . . .
C12 C -0.07697(12) 0.36258(10) 0.60943(13) 0.0274(5) Uani 1 1 d . . . . .
H12 H -0.1070 0.3453 0.5733 0.033 Uiso 1 1 calc R U . . .
C13 C -0.08375(11) 0.42259(10) 0.62949(13) 0.0245(5) Uani 1 1 d . . . . .
H13 H -0.1185 0.4461 0.6073 0.029 Uiso 1 1 calc R U . . .
C14 C -0.08528(11) 0.56416(9) 0.63111(12) 0.0204(4) Uani 1 1 d . . . . .
C15 C -0.14357(11) 0.59840(10) 0.63593(13) 0.0263(5) Uani 1 1 d . . . . .
H15 H -0.1670 0.6013 0.6833 0.032 Uiso 1 1 calc R U . . .
C16 C -0.16773(13) 0.62841(11) 0.57168(14) 0.0332(6) Uani 1 1 d . . . . .
H16 H -0.2076 0.6518 0.5753 0.040 Uiso 1 1 calc R U . . .
C17 C -0.13404(13) 0.62443(11) 0.50251(14) 0.0333(6) Uani 1 1 d . . . . .
H17 H -0.1511 0.6446 0.4585 0.040 Uiso 1 1 calc R U . . .
C18 C -0.07559(13) 0.59117(11) 0.49718(13) 0.0326(6) Uani 1 1 d . . . . .
H18 H -0.0523 0.5886 0.4497 0.039 Uiso 1 1 calc R U . . .
C19 C -0.05113(12) 0.56171(10) 0.56105(12) 0.0263(5) Uani 1 1 d . . . . .
H19 H -0.0105 0.5395 0.5574 0.032 Uiso 1 1 calc R U . . .
C20 C 0.17291(10) 0.57938(9) 0.81209(12) 0.0193(4) Uani 1 1 d . . . . .
C21 C 0.20385(10) 0.62544(10) 0.85450(12) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.25514(11) 0.65812(10) 0.81936(12) 0.0258(5) Uani 1 1 d . . . . .
H22 H 0.2765 0.6896 0.8470 0.031 Uiso 1 1 calc R U . . .
C23 C 0.27556(12) 0.64573(11) 0.74515(13) 0.0292(5) Uani 1 1 d . . . . .
H23 H 0.3112 0.6679 0.7226 0.035 Uiso 1 1 calc R U . . .
C24 C 0.24387(12) 0.60097(11) 0.70399(13) 0.0282(5) Uani 1 1 d . . . . .
H24 H 0.2580 0.5927 0.6530 0.034 Uiso 1 1 calc R U . . .
C25 C 0.19146(11) 0.56768(10) 0.73577(12) 0.0222(5) Uani 1 1 d . . . . .
C26 C 0.15630(12) 0.51945(11) 0.68835(13) 0.0270(5) Uani 1 1 d . . . . .
H26 H 0.1091 0.5167 0.7077 0.032 Uiso 1 1 calc R U . . .
C27 C 0.18804(14) 0.45801(12) 0.69981(19) 0.0472(7) Uani 1 1 d . . . . .
H27A H 0.2346 0.4589 0.6816 0.071 Uiso 1 1 calc R U . . .
H27B H 0.1627 0.4279 0.6707 0.071 Uiso 1 1 calc R U . . .
H27C H 0.1873 0.4476 0.7545 0.071 Uiso 1 1 calc R U . . .
C28 C 0.15218(16) 0.53522(14) 0.60298(14) 0.0495(8) Uani 1 1 d . . . . .
H28A H 0.1342 0.5760 0.5971 0.074 Uiso 1 1 calc R U . . .
H28B H 0.1225 0.5066 0.5769 0.074 Uiso 1 1 calc R U . . .
H28C H 0.1972 0.5332 0.5802 0.074 Uiso 1 1 calc R U . . .
C29 C 0.18228(11) 0.64111(10) 0.93592(12) 0.0236(5) Uani 1 1 d . . . . .
H29 H 0.1581 0.6055 0.9573 0.028 Uiso 1 1 calc R U . . .
C30 C 0.13298(12) 0.69397(11) 0.93569(13) 0.0295(5) Uani 1 1 d . . . . .
H30A H 0.1545 0.7291 0.9124 0.044 Uiso 1 1 calc R U . . .
H30B H 0.1199 0.7035 0.9886 0.044 Uiso 1 1 calc R U . . .
H30C H 0.0930 0.6831 0.9060 0.044 Uiso 1 1 calc R U . . .
C31 C 0.24143(13) 0.65456(12) 0.98898(13) 0.0335(6) Uani 1 1 d . . . . .
H31A H 0.2733 0.6210 0.9874 0.050 Uiso 1 1 calc R U . . .
H31B H 0.2250 0.6599 1.0416 0.050 Uiso 1 1 calc R U . . .
H31C H 0.2639 0.6914 0.9720 0.050 Uiso 1 1 calc R U . . .
C32 C -0.04098(10) 0.67835(9) 0.78622(11) 0.0183(4) Uani 1 1 d . . . . .
C33 C -0.10458(11) 0.69073(9) 0.81860(12) 0.0212(4) Uani 1 1 d . . . . .
C34 C -0.15009(12) 0.72548(10) 0.77728(14) 0.0299(5) Uani 1 1 d . . . . .
H34 H -0.1928 0.7341 0.7989 0.036 Uiso 1 1 calc R U . . .
C35 C -0.13431(13) 0.74770(11) 0.70535(15) 0.0353(6) Uani 1 1 d . . . . .
H35 H -0.1659 0.7714 0.6779 0.042 Uiso 1 1 calc R U . . .
C36 C -0.07256(13) 0.73524(10) 0.67388(13) 0.0306(5) Uani 1 1 d . . . . .
H36 H -0.0622 0.7504 0.6243 0.037 Uiso 1 1 calc R U . . .
C37 C -0.02458(11) 0.70100(10) 0.71243(12) 0.0222(5) Uani 1 1 d . . . . .
C38 C 0.04417(12) 0.68858(11) 0.67918(12) 0.0276(5) Uani 1 1 d . . . . .
H38 H 0.0549 0.6454 0.6894 0.033 Uiso 1 1 calc R U . . .
C39 C 0.09796(12) 0.72637(12) 0.71862(14) 0.0342(6) Uani 1 1 d . . . . .
H39A H 0.0894 0.7691 0.7087 0.051 Uiso 1 1 calc R U . . .
H39B H 0.1423 0.7154 0.6984 0.051 Uiso 1 1 calc R U . . .
H39C H 0.0968 0.7189 0.7741 0.051 Uiso 1 1 calc R U . . .
C40 C 0.04885(15) 0.69838(13) 0.59222(14) 0.0434(7) Uani 1 1 d . . . . .
H40A H 0.0143 0.6743 0.5664 0.065 Uiso 1 1 calc R U . . .
H40B H 0.0934 0.6860 0.5741 0.065 Uiso 1 1 calc R U . . .
H40C H 0.0418 0.7410 0.5806 0.065 Uiso 1 1 calc R U . . .
C41 C -0.11992(11) 0.66735(10) 0.89868(12) 0.0240(5) Uani 1 1 d . . . . .
H41 H -0.0984 0.6269 0.9035 0.029 Uiso 1 1 calc R U . . .
C42 C -0.19491(13) 0.65927(13) 0.91450(16) 0.0405(6) Uani 1 1 d . . . . .
H42A H -0.2165 0.6988 0.9177 0.061 Uiso 1 1 calc R U . . .
H42B H -0.2010 0.6378 0.9632 0.061 Uiso 1 1 calc R U . . .
H42C H -0.2153 0.6360 0.8728 0.061 Uiso 1 1 calc R U . . .
C43 C -0.08854(14) 0.70794(11) 0.95991(13) 0.0339(6) Uani 1 1 d . . . . .
H43A H -0.0398 0.7099 0.9522 0.051 Uiso 1 1 calc R U . . .
H43B H -0.0981 0.6915 1.0110 0.051 Uiso 1 1 calc R U . . .
H43C H -0.1076 0.7484 0.9558 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8935(14) . ?
Zn1 N1 1.9549(18) . ?
Zn1 N2 1.9915(17) . ?
Zn1 P1 2.4865(6) . ?
O1 C32 1.335(2) . ?
P1 C14 1.811(2) . ?
P1 C8 1.820(2) . ?
P1 C7 1.840(2) . ?
N1 C2 1.333(3) . ?
N1 C20 1.443(3) . ?
N2 C4 1.322(3) . ?
N2 C6 1.473(3) . ?
C1 C2 1.514(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.409(3) . ?
C4 C5 1.515(3) . ?
C6 C7 1.536(3) . ?
C8 C9 1.397(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.387(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.389(3) . ?
C16 C17 1.382(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.380(3) . ?
C20 C25 1.404(3) . ?
C20 C21 1.405(3) . ?
C21 C22 1.395(3) . ?
C21 C29 1.522(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.524(3) . ?
C26 C27 1.519(4) . ?
C26 C28 1.530(3) . ?
C29 C31 1.526(3) . ?
C29 C30 1.532(3) . ?
C32 C33 1.413(3) . ?
C32 C37 1.419(3) . ?
C33 C34 1.391(3) . ?
C33 C41 1.520(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.374(4) . ?
C36 C37 1.394(3) . ?
C37 C38 1.511(3) . ?
C38 C39 1.525(3) . ?
C38 C40 1.533(3) . ?
C41 C42 1.528(3) . ?
C41 C43 1.531(3) . ?

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
O1 Zn1 N1 114.15(7) . . ?
O1 Zn1 N2 123.90(7) . . ?
N1 Zn1 N2 99.00(7) . . ?
O1 Zn1 P1 105.14(4) . . ?
N1 Zn1 P1 131.72(5) . . ?
N2 Zn1 P1 80.17(5) . . ?
C32 O1 Zn1 127.63(12) . . ?
C14 P1 C8 104.45(10) . . ?
C14 P1 C7 105.48(10) . . ?
C8 P1 C7 103.06(10) . . ?
C14 P1 Zn1 130.97(7) . . ?
C8 P1 Zn1 118.85(7) . . ?
C7 P1 Zn1 86.95(7) . . ?
C2 N1 C20 119.74(18) . . ?
C2 N1 Zn1 120.76(14) . . ?
C20 N1 Zn1 119.50(13) . . ?
C4 N2 C6 119.10(18) . . ?
C4 N2 Zn1 120.61(14) . . ?
C6 N2 Zn1 119.35(13) . . ?
N1 C2 C3 124.6(2) . . ?
N1 C2 C1 119.26(19) . . ?
C3 C2 C1 116.18(19) . . ?
C2 C3 C4 130.6(2) . . ?
N2 C4 C3 124.05(19) . . ?
N2 C4 C5 119.72(19) . . ?
C3 C4 C5 116.20(19) . . ?
N2 C6 C7 110.75(17) . . ?
C6 C7 P1 110.00(14) . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 P1 119.46(16) . . ?
C13 C8 P1 121.72(17) . . ?
C10 C9 C8 120.5(2) . . ?
C11 C10 C9 120.1(2) . . ?
C12 C11 C10 120.0(2) . . ?
C11 C12 C13 120.6(2) . . ?
C12 C13 C8 120.2(2) . . ?
C15 C14 C19 118.7(2) . . ?
C15 C14 P1 123.08(17) . . ?
C19 C14 P1 118.12(17) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.1(2) . . ?
C19 C18 C17 119.8(2) . . ?
C18 C19 C14 120.9(2) . . ?
C25 C20 C21 121.17(19) . . ?
C25 C20 N1 118.39(18) . . ?
C21 C20 N1 120.34(18) . . ?
C22 C21 C20 118.05(19) . . ?
C22 C21 C29 119.72(19) . . ?
C20 C21 C29 122.21(19) . . ?
C23 C22 C21 121.4(2) . . ?
C24 C23 C22 119.7(2) . . ?
C23 C24 C25 121.3(2) . . ?
C24 C25 C20 118.3(2) . . ?
C24 C25 C26 120.16(19) . . ?
C20 C25 C26 121.53(19) . . ?
C27 C26 C25 111.8(2) . . ?
C27 C26 C28 110.9(2) . . ?
C25 C26 C28 112.9(2) . . ?
C21 C29 C31 113.05(19) . . ?
C21 C29 C30 110.74(18) . . ?
C31 C29 C30 110.20(19) . . ?
O1 C32 C33 119.33(18) . . ?
O1 C32 C37 120.71(19) . . ?
C33 C32 C37 119.91(19) . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C41 122.3(2) . . ?
C32 C33 C41 118.67(18) . . ?
C35 C34 C33 121.3(2) . . ?
C36 C35 C34 119.5(2) . . ?
C35 C36 C37 122.1(2) . . ?
C36 C37 C32 118.2(2) . . ?
C36 C37 C38 122.4(2) . . ?
C32 C37 C38 119.38(19) . . ?
C37 C38 C39 111.23(19) . . ?
C37 C38 C40 114.1(2) . . ?
C39 C38 C40 108.9(2) . . ?
C33 C41 C42 113.7(2) . . ?
C33 C41 C43 110.83(18) . . ?
C42 C41 C43 110.0(2) . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_3b
_database_code_depnum_ccdc_archive 'CCDC 1864004'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H41 N2 P Zn'
_chemical_formula_weight         550.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9277(11)
_cell_length_b                   10.6844(14)
_cell_length_c                   15.122(2)
_cell_angle_alpha                72.783(12)
_cell_angle_beta                 78.335(10)
_cell_angle_gamma                86.922(10)
_cell_volume                     1500.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    1362
_cell_measurement_theta_min      3.9340
_cell_measurement_theta_max      19.4930

_exptl_crystal_description       block
_exptl_crystal_colour            'clear dark colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             584.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.890
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13114
_diffrn_reflns_av_unetI/netI     0.2089
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5285
_reflns_number_gt                2273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0145P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5285
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1880
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.13925(8) 0.88853(8) 0.34426(6) 0.0529(3) Uani 1 1 d . . . . .
H H 0.0031 0.9682 0.3421 0.063 Uiso 1 1 d R U . . .
P1 P 0.30086(18) 1.09170(18) 0.27916(13) 0.0482(5) Uani 1 1 d . . . . .
N1 N 0.2513(5) 0.8323(5) 0.4428(3) 0.0440(14) Uani 1 1 d . . . . .
N2 N 0.1892(5) 0.7431(5) 0.2886(3) 0.0400(14) Uani 1 1 d . . . . .
C1 C 0.4406(7) 0.7089(7) 0.5139(5) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.4787 0.7884 0.5161 0.090 Uiso 1 1 calc R U . . .
H1B H 0.5136 0.6531 0.4963 0.090 Uiso 1 1 calc R U . . .
H1C H 0.3880 0.6646 0.5750 0.090 Uiso 1 1 calc R U . . .
C2 C 0.3477(6) 0.7412(7) 0.4419(4) 0.0433(18) Uani 1 1 d . . . . .
C3 C 0.3664(6) 0.6641(6) 0.3787(5) 0.0451(18) Uani 1 1 d . . . . .
H3 H 0.4414 0.6081 0.3822 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2898(6) 0.6593(7) 0.3123(4) 0.0408(17) Uani 1 1 d . . . . .
C5 C 0.3223(7) 0.5523(7) 0.2654(5) 0.062(2) Uani 1 1 d . . . . .
H5A H 0.2436 0.4958 0.2811 0.093 Uiso 1 1 calc R U . . .
H5B H 0.3988 0.5024 0.2870 0.093 Uiso 1 1 calc R U . . .
H5C H 0.3452 0.5903 0.1982 0.093 Uiso 1 1 calc R U . . .
C6 C 0.1050(7) 0.7243(7) 0.2270(5) 0.0442(18) Uani 1 1 d . . . . .
C7 C -0.0152(7) 0.6502(7) 0.2657(5) 0.0481(19) Uani 1 1 d . . . . .
C8 C -0.1021(7) 0.6447(7) 0.2067(6) 0.059(2) Uani 1 1 d . . . . .
H8 H -0.1828 0.5956 0.2318 0.070 Uiso 1 1 calc R U . . .
C9 C -0.0733(7) 0.7089(7) 0.1125(6) 0.056(2) Uani 1 1 d . . . . .
H9 H -0.1332 0.7031 0.0739 0.068 Uiso 1 1 calc R U . . .
C10 C 0.0460(7) 0.7828(7) 0.0750(5) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.0659 0.8270 0.0109 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1357(7) 0.7918(7) 0.1315(5) 0.0473(18) Uani 1 1 d . . . . .
C12 C -0.0534(7) 0.5788(8) 0.3703(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.0206 0.5945 0.4000 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1854(8) 0.6283(8) 0.4179(5) 0.083(3) Uani 1 1 d . . . . .
H13A H -0.1786 0.7213 0.4063 0.124 Uiso 1 1 calc R U . . .
H13B H -0.2005 0.5859 0.4846 0.124 Uiso 1 1 calc R U . . .
H13C H -0.2608 0.6091 0.3930 0.124 Uiso 1 1 calc R U . . .
C14 C -0.0644(8) 0.4306(7) 0.3882(5) 0.079(3) Uani 1 1 d . . . . .
H14A H -0.1371 0.4121 0.3605 0.118 Uiso 1 1 calc R U . . .
H14B H -0.0840 0.3881 0.4550 0.118 Uiso 1 1 calc R U . . .
H14C H 0.0210 0.3985 0.3604 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2626(7) 0.8801(8) 0.0888(5) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.3103 0.8796 0.1396 0.074 Uiso 1 1 calc R U . . .
C16 C 0.3607(8) 0.8262(8) 0.0168(5) 0.087(3) Uani 1 1 d . . . . .
H16A H 0.3842 0.7376 0.0467 0.131 Uiso 1 1 calc R U . . .
H16B H 0.4427 0.8791 -0.0068 0.131 Uiso 1 1 calc R U . . .
H16C H 0.3166 0.8283 -0.0346 0.131 Uiso 1 1 calc R U . . .
C17 C 0.2247(8) 1.0205(7) 0.0428(5) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.1839 1.0239 -0.0103 0.116 Uiso 1 1 calc R U . . .
H17B H 0.3059 1.0744 0.0219 0.116 Uiso 1 1 calc R U . . .
H17C H 0.1601 1.0520 0.0877 0.116 Uiso 1 1 calc R U . . .
C18 C 0.2339(7) 0.9073(6) 0.5105(4) 0.0456(18) Uani 1 1 d . . . . .
H18A H 0.2665 0.8553 0.5663 0.055 Uiso 1 1 calc R U . . .
H18B H 0.1366 0.9227 0.5292 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3091(7) 1.0387(6) 0.4737(4) 0.0519(19) Uani 1 1 d . . . . .
H19A H 0.2986 1.0775 0.5251 0.062 Uiso 1 1 calc R U . . .
H19B H 0.4064 1.0228 0.4552 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2619(7) 1.1376(6) 0.3906(4) 0.0488(19) Uani 1 1 d . . . . .
H20A H 0.3053 1.2214 0.3799 0.059 Uiso 1 1 calc R U . . .
H20B H 0.1633 1.1489 0.4072 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4871(7) 1.0862(8) 0.2560(5) 0.053(2) Uani 1 1 d . . . . .
C22 C 0.5503(8) 0.9741(9) 0.2461(5) 0.077(3) Uani 1 1 d . . . . .
H22 H 0.4976 0.9031 0.2491 0.092 Uiso 1 1 calc R U . . .
C23 C 0.6950(11) 0.9637(11) 0.2315(6) 0.090(3) Uani 1 1 d . . . . .
H23 H 0.7374 0.8863 0.2251 0.109 Uiso 1 1 calc R U . . .
C24 C 0.7712(10) 1.0669(13) 0.2268(6) 0.094(4) Uani 1 1 d . . . . .
H24 H 0.8665 1.0606 0.2163 0.113 Uiso 1 1 calc R U . . .
C25 C 0.7094(9) 1.1821(12) 0.2376(6) 0.095(3) Uani 1 1 d . . . . .
H25 H 0.7624 1.2531 0.2344 0.114 Uiso 1 1 calc R U . . .
C26 C 0.5670(8) 1.1898(8) 0.2532(5) 0.068(2) Uani 1 1 d . . . . .
H26 H 0.5245 1.2662 0.2620 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2571(7) 1.2401(6) 0.1930(5) 0.0481(18) Uani 1 1 d . . . . .
C28 C 0.3502(7) 1.3097(7) 0.1160(5) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.4422 1.2853 0.1081 0.072 Uiso 1 1 calc R U . . .
C29 C 0.3065(9) 1.4176(8) 0.0493(5) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.3697 1.4639 -0.0029 0.085 Uiso 1 1 calc R U . . .
C30 C 0.1719(9) 1.4551(8) 0.0605(6) 0.069(2) Uani 1 1 d . . . . .
H30 H 0.1432 1.5272 0.0166 0.083 Uiso 1 1 calc R U . . .
C31 C 0.0804(8) 1.3852(8) 0.1371(6) 0.067(2) Uani 1 1 d . . . . .
H31 H -0.0111 1.4108 0.1456 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1209(7) 1.2776(7) 0.2021(5) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.0561 1.2296 0.2525 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.972(5) . ?
Zn1 N2 1.973(5) . ?
Zn1 P1 2.593(2) . ?
Zn1 H 1.5592 . ?
P1 C21 1.812(7) . ?
P1 C27 1.825(7) . ?
P1 C20 1.854(7) . ?
N1 C2 1.329(8) . ?
N1 C18 1.455(8) . ?
N2 C4 1.336(7) . ?
N2 C6 1.432(7) . ?
C1 C2 1.518(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.415(9) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.504(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.389(8) . ?
C6 C7 1.392(8) . ?
C7 C8 1.375(8) . ?
C7 C12 1.517(9) . ?
C8 C9 1.365(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9300 . ?
C11 C15 1.527(9) . ?
C12 C13 1.511(9) . ?
C12 C14 1.532(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.518(9) . ?
C15 C16 1.532(10) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.523(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.522(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.355(10) . ?
C21 C26 1.382(10) . ?
C22 C23 1.413(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.346(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.374(8) . ?
C27 C32 1.381(8) . ?
C28 C29 1.403(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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 96.7(2) . . ?
N1 Zn1 P1 84.55(15) . . ?
N2 Zn1 P1 116.52(15) . . ?
N1 Zn1 H 130.7 . . ?
N2 Zn1 H 125.8 . . ?
P1 Zn1 H 95.4 . . ?
C21 P1 C27 105.4(3) . . ?
C21 P1 C20 102.2(3) . . ?
C27 P1 C20 102.6(3) . . ?
C21 P1 Zn1 125.1(3) . . ?
C27 P1 Zn1 121.6(2) . . ?
C20 P1 Zn1 94.1(2) . . ?
C2 N1 C18 121.4(6) . . ?
C2 N1 Zn1 122.2(5) . . ?
C18 N1 Zn1 115.9(4) . . ?
C4 N2 C6 120.9(6) . . ?
C4 N2 Zn1 122.1(4) . . ?
C6 N2 Zn1 116.8(4) . . ?
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 . . ?
N1 C2 C3 123.3(6) . . ?
N1 C2 C1 120.8(7) . . ?
C3 C2 C1 115.8(6) . . ?
C4 C3 C2 129.9(6) . . ?
C4 C3 H3 115.1 . . ?
C2 C3 H3 115.1 . . ?
N2 C4 C3 123.9(6) . . ?
N2 C4 C5 118.6(6) . . ?
C3 C4 C5 117.5(6) . . ?
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 . . ?
C11 C6 C7 120.8(6) . . ?
C11 C6 N2 119.6(6) . . ?
C7 C6 N2 119.1(6) . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 C12 119.8(6) . . ?
C6 C7 C12 121.9(6) . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C6 118.8(6) . . ?
C10 C11 C15 119.4(6) . . ?
C6 C11 C15 121.7(6) . . ?
C13 C12 C7 112.7(6) . . ?
C13 C12 C14 109.5(7) . . ?
C7 C12 C14 111.7(7) . . ?
C13 C12 H12 107.6 . . ?
C7 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
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 . . ?
C17 C15 C11 111.9(6) . . ?
C17 C15 C16 110.2(6) . . ?
C11 C15 C16 109.9(7) . . ?
C17 C15 H15 108.2 . . ?
C11 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 114.4(5) . . ?
N1 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N1 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 115.7(5) . . ?
C20 C19 H19A 108.3 . . ?
C18 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 P1 114.5(5) . . ?
C19 C20 H20A 108.6 . . ?
P1 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
P1 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C26 118.7(7) . . ?
C22 C21 P1 118.9(7) . . ?
C26 C21 P1 122.3(7) . . ?
C21 C22 C23 120.9(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.5(10) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.9(10) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 118.8(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.2(9) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C32 118.6(6) . . ?
C28 C27 P1 123.4(6) . . ?
C32 C27 P1 117.7(6) . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.6(8) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 118.8(7) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 121.3(8) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?

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
C18 N1 C2 C3 178.7(5) . . . . ?
Zn1 N1 C2 C3 -8.9(8) . . . . ?
C18 N1 C2 C1 2.1(9) . . . . ?
Zn1 N1 C2 C1 174.5(4) . . . . ?
N1 C2 C3 C4 -4.3(11) . . . . ?
C1 C2 C3 C4 172.4(6) . . . . ?
C6 N2 C4 C3 -173.4(6) . . . . ?
Zn1 N2 C4 C3 1.3(8) . . . . ?
C6 N2 C4 C5 6.0(8) . . . . ?
Zn1 N2 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 N2 8.6(10) . . . . ?
C2 C3 C4 C5 -170.8(6) . . . . ?
C4 N2 C6 C11 -97.2(7) . . . . ?
Zn1 N2 C6 C11 87.8(6) . . . . ?
C4 N2 C6 C7 90.1(8) . . . . ?
Zn1 N2 C6 C7 -84.9(6) . . . . ?
C11 C6 C7 C8 0.6(10) . . . . ?
N2 C6 C7 C8 173.3(6) . . . . ?
C11 C6 C7 C12 -178.2(6) . . . . ?
N2 C6 C7 C12 -5.5(10) . . . . ?
C6 C7 C8 C9 0.1(10) . . . . ?
C12 C7 C8 C9 178.9(7) . . . . ?
C7 C8 C9 C10 -0.5(11) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C9 C10 C11 C6 0.5(11) . . . . ?
C9 C10 C11 C15 -176.7(7) . . . . ?
C7 C6 C11 C10 -0.9(10) . . . . ?
N2 C6 C11 C10 -173.6(6) . . . . ?
C7 C6 C11 C15 176.3(7) . . . . ?
N2 C6 C11 C15 3.6(10) . . . . ?
C8 C7 C12 C13 -61.5(9) . . . . ?
C6 C7 C12 C13 117.2(8) . . . . ?
C8 C7 C12 C14 62.2(9) . . . . ?
C6 C7 C12 C14 -119.0(8) . . . . ?
C10 C11 C15 C17 56.6(9) . . . . ?
C6 C11 C15 C17 -120.6(7) . . . . ?
C10 C11 C15 C16 -66.1(9) . . . . ?
C6 C11 C15 C16 116.7(7) . . . . ?
C2 N1 C18 C19 94.8(7) . . . . ?
Zn1 N1 C18 C19 -78.1(6) . . . . ?
N1 C18 C19 C20 63.3(8) . . . . ?
C18 C19 C20 P1 -67.7(7) . . . . ?
C21 P1 C20 C19 -62.1(5) . . . . ?
C27 P1 C20 C19 -171.2(5) . . . . ?
Zn1 P1 C20 C19 65.2(5) . . . . ?
C27 P1 C21 C22 -129.9(6) . . . . ?
C20 P1 C21 C22 123.2(6) . . . . ?
Zn1 P1 C21 C22 19.2(7) . . . . ?
C27 P1 C21 C26 53.9(7) . . . . ?
C20 P1 C21 C26 -53.1(7) . . . . ?
Zn1 P1 C21 C26 -157.1(5) . . . . ?
C26 C21 C22 C23 -1.2(11) . . . . ?
P1 C21 C22 C23 -177.6(6) . . . . ?
C21 C22 C23 C24 -0.3(13) . . . . ?
C22 C23 C24 C25 1.0(15) . . . . ?
C23 C24 C25 C26 -0.1(14) . . . . ?
C22 C21 C26 C25 2.1(11) . . . . ?
P1 C21 C26 C25 178.4(6) . . . . ?
C24 C25 C26 C21 -1.5(12) . . . . ?
C21 P1 C27 C28 13.2(7) . . . . ?
C20 P1 C27 C28 119.8(6) . . . . ?
Zn1 P1 C27 C28 -137.2(5) . . . . ?
C21 P1 C27 C32 -172.2(6) . . . . ?
C20 P1 C27 C32 -65.6(6) . . . . ?
Zn1 P1 C27 C32 37.4(7) . . . . ?
C32 C27 C28 C29 0.9(11) . . . . ?
P1 C27 C28 C29 175.5(6) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C28 C29 C30 C31 -0.6(13) . . . . ?
C29 C30 C31 C32 -0.8(12) . . . . ?
C30 C31 C32 C27 2.3(12) . . . . ?
C28 C27 C32 C31 -2.3(11) . . . . ?
P1 C27 C32 C31 -177.2(6) . . . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complexe_4b
_database_code_depnum_ccdc_archive 'CCDC 1864006'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H80 N4 P2 Pd Zn2 [+ solvent]'
_chemical_formula_weight         1204.45
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9735(6)
_cell_length_b                   14.1036(8)
_cell_length_c                   20.0885(10)
_cell_angle_alpha                93.312(2)
_cell_angle_beta                 105.224(2)
_cell_angle_gamma                108.871(2)
_cell_volume                     3059.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_max          0.18
_exptl_absorpt_coefficient_mu    1.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82895
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14131
_reflns_number_gt                10556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+2.0813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14050
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.89088(2) 0.28185(2) 0.20669(2) 0.01458(7) Uani 1 1 d . . . . .
Zn1 Zn 0.71771(3) 0.18497(3) 0.25192(2) 0.01584(9) Uani 1 1 d . . . . .
Zn2 Zn 0.91965(3) 0.15554(3) 0.28513(2) 0.01573(9) Uani 1 1 d . . . . .
P1 P 0.75449(7) 0.32200(6) 0.11761(4) 0.01583(17) Uani 1 1 d . . . . .
P2 P 1.10343(7) 0.35687(6) 0.23355(4) 0.01744(17) Uani 1 1 d . . . . .
N1 N 0.6297(2) 0.2033(2) 0.32041(13) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.5673(2) 0.09197(19) 0.18061(13) 0.0169(5) Uani 1 1 d . . . . .
N3 N 1.0538(2) 0.2010(2) 0.37480(13) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.9170(2) 0.0129(2) 0.27403(13) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.4479(3) 0.1749(3) 0.36290(18) 0.0258(8) Uani 1 1 d . . . . .
H1A H 0.480573 0.151668 0.406413 0.039 Uiso 1 1 calc R U . . .
H1B H 0.358421 0.138940 0.344682 0.039 Uiso 1 1 calc R U . . .
H1C H 0.465078 0.247979 0.372017 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5090(3) 0.1534(2) 0.30995(17) 0.0199(7) Uani 1 1 d . . . . .
C3 C 0.4321(3) 0.0815(2) 0.25098(17) 0.0222(7) Uani 1 1 d . . . . .
H3 H 0.350012 0.047720 0.252063 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4583(3) 0.0520(2) 0.19032(17) 0.0195(7) Uani 1 1 d . . . . .
C5 C 0.3543(3) -0.0305(3) 0.13623(19) 0.0289(8) Uani 1 1 d . . . . .
H5A H 0.330004 -0.002817 0.093328 0.043 Uiso 1 1 calc R U . . .
H5B H 0.283350 -0.055815 0.154214 0.043 Uiso 1 1 calc R U . . .
H5C H 0.382358 -0.086250 0.126107 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5872(3) 0.0694(2) 0.11321(16) 0.0175(6) Uani 1 1 d . . . . .
H6A H 0.538573 -0.002668 0.093188 0.021 Uiso 1 1 calc R U . . .
H6B H 0.675672 0.079544 0.120833 0.021 Uiso 1 1 calc R U . . .
C7 C 0.5496(3) 0.1365(2) 0.06154(16) 0.0200(7) Uani 1 1 d . . . . .
H7A H 0.458598 0.108259 0.040925 0.024 Uiso 1 1 calc R U . . .
H7B H 0.586349 0.132451 0.023182 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5866(3) 0.2480(2) 0.09105(16) 0.0174(6) Uani 1 1 d . . . . .
H8A H 0.556399 0.251997 0.132159 0.021 Uiso 1 1 calc R U . . .
H8B H 0.543879 0.280493 0.055442 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7531(3) 0.4519(2) 0.12637(15) 0.0178(6) Uani 1 1 d . . . . .
C10 C 0.6492(3) 0.4774(3) 0.12397(18) 0.0255(7) Uani 1 1 d . . . . .
H10 H 0.571627 0.425303 0.117164 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6579(3) 0.5785(3) 0.1314(2) 0.0309(8) Uani 1 1 d . . . . .
H11 H 0.586327 0.594893 0.129660 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7701(3) 0.6550(3) 0.14140(18) 0.0268(8) Uani 1 1 d . . . . .
H12 H 0.776213 0.723999 0.147156 0.032 Uiso 1 1 calc R U . . .
C13 C 0.8733(3) 0.6305(3) 0.14295(18) 0.0255(7) Uani 1 1 d . . . . .
H13 H 0.950503 0.682890 0.149308 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8648(3) 0.5305(2) 0.13532(16) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.936517 0.514816 0.136174 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7801(3) 0.3150(2) 0.03151(16) 0.0196(7) Uani 1 1 d . . . . .
C16 C 0.7136(3) 0.3485(3) -0.02446(17) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.653263 0.375467 -0.018230 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7347(3) 0.3429(3) -0.08843(18) 0.0293(8) Uani 1 1 d . . . . .
H17 H 0.688309 0.365210 -0.126207 0.035 Uiso 1 1 calc R U . . .
C18 C 0.8235(3) 0.3049(3) -0.09781(19) 0.0312(8) Uani 1 1 d . . . . .
H18 H 0.838388 0.301442 -0.141910 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8905(3) 0.2719(3) -0.04300(19) 0.0321(9) Uani 1 1 d . . . . .
H19 H 0.951366 0.245653 -0.049383 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8686(3) 0.2771(3) 0.02157(18) 0.0243(7) Uani 1 1 d . . . . .
H20 H 0.914895 0.254421 0.059168 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7021(3) 0.2732(2) 0.38392(17) 0.0194(7) Uani 1 1 d . . . . .
C22 C 0.7389(3) 0.2370(3) 0.44687(17) 0.0217(7) Uani 1 1 d . . . . .
C23 C 0.8145(3) 0.3072(3) 0.50644(18) 0.0272(8) Uani 1 1 d . . . . .
H23 H 0.838598 0.283777 0.549441 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8548(3) 0.4098(3) 0.50419(19) 0.0299(8) Uani 1 1 d . . . . .
H24 H 0.905614 0.456626 0.545322 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8206(3) 0.4440(3) 0.44161(19) 0.0276(8) Uani 1 1 d . . . . .
H25 H 0.849810 0.514780 0.440238 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7448(3) 0.3780(3) 0.38067(18) 0.0227(7) Uani 1 1 d . . . . .
C27 C 0.7050(3) 0.1249(3) 0.45156(17) 0.0247(7) Uani 1 1 d . . . . .
H27 H 0.634294 0.086729 0.409378 0.030 Uiso 1 1 calc R U . . .
C28 C 0.6645(4) 0.0972(3) 0.5165(2) 0.0356(9) Uani 1 1 d . . . . .
H28A H 0.734937 0.128090 0.558565 0.053 Uiso 1 1 calc R U . . .
H28B H 0.634602 0.023281 0.514110 0.053 Uiso 1 1 calc R U . . .
H28C H 0.597984 0.122514 0.518366 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8141(4) 0.0913(3) 0.4504(2) 0.0325(9) Uani 1 1 d . . . . .
H29A H 0.834502 0.103729 0.406748 0.049 Uiso 1 1 calc R U . . .
H29B H 0.791632 0.018796 0.453396 0.049 Uiso 1 1 calc R U . . .
H29C H 0.885833 0.129991 0.490131 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7107(3) 0.4190(3) 0.31232(19) 0.0263(8) Uani 1 1 d . . . . .
H30 H 0.730165 0.379789 0.276583 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7865(4) 0.5306(3) 0.3165(2) 0.0337(9) Uani 1 1 d . . . . .
H31A H 0.762526 0.572522 0.346728 0.051 Uiso 1 1 calc R U . . .
H31B H 0.771111 0.549341 0.269662 0.051 Uiso 1 1 calc R U . . .
H31C H 0.874624 0.541501 0.335964 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5729(4) 0.4028(3) 0.2848(2) 0.0428(10) Uani 1 1 d . . . . .
H32A H 0.524999 0.329912 0.272769 0.064 Uiso 1 1 calc R U . . .
H32B H 0.557955 0.435118 0.243050 0.064 Uiso 1 1 calc R U . . .
H32C H 0.547559 0.432901 0.320798 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9900(4) -0.1277(3) 0.3082(2) 0.0358(9) Uani 1 1 d . . . . .
H33A H 0.944854 -0.168533 0.337057 0.054 Uiso 1 1 calc R U . . .
H33B H 1.074622 -0.128278 0.320781 0.054 Uiso 1 1 calc R U . . .
H33C H 0.948272 -0.156302 0.258836 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9937(3) -0.0192(3) 0.32077(18) 0.0241(7) Uani 1 1 d . . . . .
C35 C 1.0791(3) 0.0404(3) 0.38203(19) 0.0322(9) Uani 1 1 d . . . . .
H35 H 1.126047 0.006772 0.410516 0.039 Uiso 1 1 calc R U . . .
C36 C 1.1071(3) 0.1429(3) 0.40862(18) 0.0298(8) Uani 1 1 d . . . . .
C37 C 1.2025(4) 0.1827(3) 0.4797(2) 0.0552(14) Uani 1 1 d . . . . .
H37A H 1.270901 0.241509 0.476272 0.083 Uiso 1 1 calc R U . . .
H37B H 1.234003 0.129439 0.495915 0.083 Uiso 1 1 calc R U . . .
H37C H 1.164245 0.203001 0.512964 0.083 Uiso 1 1 calc R U . . .
C38 C 1.0938(3) 0.3101(3) 0.40005(17) 0.0268(8) Uani 1 1 d . . . . .
H38A H 1.110791 0.321019 0.451387 0.032 Uiso 1 1 calc R U . . .
H38B H 1.026297 0.335223 0.379145 0.032 Uiso 1 1 calc R U . . .
C39 C 1.2096(3) 0.3705(3) 0.38162(18) 0.0291(8) Uani 1 1 d . . . . .
H39A H 1.215928 0.442441 0.384610 0.035 Uiso 1 1 calc R U . . .
H39B H 1.282607 0.367182 0.417244 0.035 Uiso 1 1 calc R U . . .
C40 C 1.2154(3) 0.3359(3) 0.31009(17) 0.0250(7) Uani 1 1 d . . . . .
H40A H 1.202006 0.262533 0.305758 0.030 Uiso 1 1 calc R U . . .
H40B H 1.300000 0.371527 0.307630 0.030 Uiso 1 1 calc R U . . .
C41 C 1.1759(3) 0.3403(3) 0.16551(18) 0.0231(7) Uani 1 1 d . . . . .
C42 C 1.2344(3) 0.2689(3) 0.1656(2) 0.0281(8) Uani 1 1 d . . . . .
H42 H 1.242334 0.230806 0.202890 0.034 Uiso 1 1 calc R U . . .
C43 C 1.2806(3) 0.2540(3) 0.1112(2) 0.0356(9) Uani 1 1 d . . . . .
H43 H 1.319452 0.204984 0.111401 0.043 Uiso 1 1 calc R U . . .
C44 C 1.2716(3) 0.3084(3) 0.0572(2) 0.0347(9) Uani 1 1 d . . . . .
H44 H 1.304603 0.297739 0.020418 0.042 Uiso 1 1 calc R U . . .
C45 C 1.2139(3) 0.3793(3) 0.05650(19) 0.0321(8) Uani 1 1 d . . . . .
H45 H 1.207534 0.417711 0.019271 0.039 Uiso 1 1 calc R U . . .
C46 C 1.1657(3) 0.3941(3) 0.10984(18) 0.0254(7) Uani 1 1 d . . . . .
H46 H 1.124883 0.441851 0.108477 0.030 Uiso 1 1 calc R U . . .
C47 C 1.1554(3) 0.4953(2) 0.25589(16) 0.0206(7) Uani 1 1 d . . . . .
C48 C 1.2730(3) 0.5603(3) 0.25820(17) 0.0259(8) Uani 1 1 d . . . . .
H48 H 1.328688 0.533175 0.245318 0.031 Uiso 1 1 calc R U . . .
C49 C 1.3092(4) 0.6631(3) 0.2789(2) 0.0353(9) Uani 1 1 d . . . . .
H49 H 1.389456 0.706163 0.279997 0.042 Uiso 1 1 calc R U . . .
C50 C 1.2298(4) 0.7043(3) 0.29802(19) 0.0353(9) Uani 1 1 d . . . . .
H50 H 1.255140 0.775324 0.312282 0.042 Uiso 1 1 calc R U . . .
C51 C 1.1132(4) 0.6411(3) 0.29619(18) 0.0301(8) Uani 1 1 d . . . . .
H51 H 1.057907 0.668552 0.309319 0.036 Uiso 1 1 calc R U . . .
C52 C 1.0769(3) 0.5370(3) 0.27503(17) 0.0252(7) Uani 1 1 d . . . . .
H52 H 0.996492 0.494021 0.273782 0.030 Uiso 1 1 calc R U . . .
C53 C 0.8214(3) -0.0557(2) 0.21673(16) 0.0172(6) Uani 1 1 d . . . . .
C54 C 0.7128(3) -0.1210(2) 0.22713(16) 0.0183(7) Uani 1 1 d . . . . .
C55 C 0.6147(3) -0.1785(2) 0.16911(18) 0.0225(7) Uani 1 1 d . . . . .
H55 H 0.540318 -0.221948 0.175635 0.027 Uiso 1 1 calc R U . . .
C56 C 0.6247(3) -0.1730(2) 0.10235(17) 0.0215(7) Uani 1 1 d . . . . .
H56 H 0.557541 -0.212530 0.063220 0.026 Uiso 1 1 calc R U . . .
C57 C 0.7323(3) -0.1100(2) 0.09272(17) 0.0223(7) Uani 1 1 d . . . . .
H57 H 0.739052 -0.107788 0.046707 0.027 Uiso 1 1 calc R U . . .
C58 C 0.8314(3) -0.0494(2) 0.14870(17) 0.0197(7) Uani 1 1 d . . . . .
C59 C 0.6962(3) -0.1305(2) 0.29912(17) 0.0221(7) Uani 1 1 d . . . . .
H59 H 0.775572 -0.087299 0.334524 0.027 Uiso 1 1 calc R U . . .
C60 C 0.6680(4) -0.2402(3) 0.3133(2) 0.0321(8) Uani 1 1 d . . . . .
H60A H 0.590839 -0.284151 0.278871 0.048 Uiso 1 1 calc R U . . .
H60B H 0.659185 -0.243692 0.360353 0.048 Uiso 1 1 calc R U . . .
H60C H 0.735743 -0.262781 0.309799 0.048 Uiso 1 1 calc R U . . .
C61 C 0.5945(3) -0.0913(3) 0.30738(19) 0.0269(8) Uani 1 1 d . . . . .
H61A H 0.620451 -0.018333 0.305481 0.040 Uiso 1 1 calc R U . . .
H61B H 0.579945 -0.103497 0.352416 0.040 Uiso 1 1 calc R U . . .
H61C H 0.518183 -0.126914 0.269515 0.040 Uiso 1 1 calc R U . . .
C62 C 0.9474(3) 0.0222(3) 0.13616(19) 0.0280(8) Uani 1 1 d . . . . .
H62 H 0.974731 0.086205 0.169741 0.034 Uiso 1 1 calc R U . . .
C63 C 1.0524(4) -0.0177(4) 0.1527(3) 0.0596(14) Uani 1 1 d . . . . .
H63A H 1.069325 -0.030907 0.201036 0.089 Uiso 1 1 calc R U . . .
H63B H 1.126388 0.032595 0.146852 0.089 Uiso 1 1 calc R U . . .
H63C H 1.029713 -0.080883 0.120965 0.089 Uiso 1 1 calc R U . . .
C64 C 0.9251(4) 0.0514(3) 0.0637(2) 0.0467(11) Uani 1 1 d . . . . .
H64A H 0.996847 0.108947 0.062405 0.070 Uiso 1 1 calc R U . . .
H64B H 0.851357 0.070485 0.052358 0.070 Uiso 1 1 calc R U . . .
H64C H 0.912819 -0.006363 0.029584 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pd1 P2 2.3149(8) . ?
Pd1 P1 2.3173(8) . ?
Pd1 Zn2 2.4922(4) . ?
Pd1 Zn1 2.5084(4) . ?
Zn1 N2 1.979(3) . ?
Zn1 N1 1.991(3) . ?
Zn1 Zn2 2.5095(5) . ?
Zn2 N3 1.979(3) . ?
Zn2 N4 2.000(3) . ?
P1 C9 1.836(3) . ?
P1 C15 1.837(3) . ?
P1 C8 1.852(3) . ?
P2 C47 1.835(3) . ?
P2 C41 1.842(3) . ?
P2 C40 1.864(3) . ?
N1 C2 1.340(4) . ?
N1 C21 1.439(4) . ?
N2 C4 1.315(4) . ?
N2 C6 1.470(4) . ?
N3 C36 1.310(4) . ?
N3 C38 1.469(4) . ?
N4 C34 1.340(4) . ?
N4 C53 1.427(4) . ?
C1 C2 1.507(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.408(5) . ?
C4 C5 1.513(4) . ?
C6 C7 1.523(4) . ?
C7 C8 1.525(4) . ?
C9 C10 1.392(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.391(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.379(5) . ?
C13 C14 1.378(4) . ?
C15 C20 1.383(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.376(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.382(5) . ?
C19 C20 1.391(5) . ?
C21 C22 1.408(5) . ?
C21 C26 1.411(5) . ?
C22 C23 1.395(5) . ?
C22 C27 1.515(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.388(5) . ?
C26 C30 1.528(5) . ?
C27 C29 1.531(5) . ?
C27 C28 1.536(5) . ?
C30 C31 1.526(5) . ?
C30 C32 1.531(5) . ?
C33 C34 1.522(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.412(5) . ?
C36 C37 1.515(5) . ?
C38 C39 1.525(5) . ?
C39 C40 1.517(5) . ?
C41 C46 1.388(5) . ?
C41 C42 1.400(5) . ?
C42 C43 1.381(5) . ?
C43 C44 1.366(6) . ?
C44 C45 1.386(5) . ?
C45 C46 1.379(5) . ?
C47 C52 1.379(5) . ?
C47 C48 1.396(5) . ?
C48 C49 1.375(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.381(5) . ?
C51 C52 1.394(5) . ?
C53 C54 1.404(4) . ?
C53 C58 1.408(4) . ?
C54 C55 1.397(4) . ?
C54 C59 1.518(4) . ?
C55 C56 1.382(5) . ?
C56 C57 1.378(5) . ?
C57 C58 1.390(4) . ?
C58 C62 1.523(5) . ?
C59 C61 1.532(5) . ?
C59 C60 1.533(5) . ?
C62 C63 1.505(5) . ?
C62 C64 1.515(5) . ?

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
P2 Pd1 P1 122.86(3) . . ?
P2 Pd1 Zn2 89.52(2) . . ?
P1 Pd1 Zn2 146.09(2) . . ?
P2 Pd1 Zn1 144.45(2) . . ?
P1 Pd1 Zn1 91.10(2) . . ?
Zn2 Pd1 Zn1 60.241(13) . . ?
N2 Zn1 N1 94.77(10) . . ?
N2 Zn1 Pd1 115.73(8) . . ?
N1 Zn1 Pd1 141.05(8) . . ?
N2 Zn1 Zn2 123.51(7) . . ?
N1 Zn1 Zn2 123.34(8) . . ?
Pd1 Zn1 Zn2 59.560(13) . . ?
N3 Zn2 N4 95.28(11) . . ?
N3 Zn2 Pd1 119.15(8) . . ?
N4 Zn2 Pd1 136.58(8) . . ?
N3 Zn2 Zn1 129.02(8) . . ?
N4 Zn2 Zn1 118.53(7) . . ?
Pd1 Zn2 Zn1 60.199(12) . . ?
C9 P1 C15 98.72(14) . . ?
C9 P1 C8 100.65(14) . . ?
C15 P1 C8 98.95(14) . . ?
C9 P1 Pd1 117.61(10) . . ?
C15 P1 Pd1 116.17(11) . . ?
C8 P1 Pd1 120.84(10) . . ?
C47 P2 C41 102.81(15) . . ?
C47 P2 C40 96.94(15) . . ?
C41 P2 C40 99.32(15) . . ?
C47 P2 Pd1 112.07(11) . . ?
C41 P2 Pd1 117.98(11) . . ?
C40 P2 Pd1 123.98(11) . . ?
C2 N1 C21 119.9(3) . . ?
C2 N1 Zn1 123.1(2) . . ?
C21 N1 Zn1 117.05(19) . . ?
C4 N2 C6 121.3(3) . . ?
C4 N2 Zn1 125.1(2) . . ?
C6 N2 Zn1 113.57(19) . . ?
C36 N3 C38 121.6(3) . . ?
C36 N3 Zn2 125.0(2) . . ?
C38 N3 Zn2 113.3(2) . . ?
C34 N4 C53 121.3(3) . . ?
C34 N4 Zn2 122.2(2) . . ?
C53 N4 Zn2 116.26(19) . . ?
N1 C2 C3 124.0(3) . . ?
N1 C2 C1 119.9(3) . . ?
C3 C2 C1 116.1(3) . . ?
C2 C3 C4 129.6(3) . . ?
N2 C4 C3 122.7(3) . . ?
N2 C4 C5 120.8(3) . . ?
C3 C4 C5 116.5(3) . . ?
N2 C6 C7 111.9(2) . . ?
C6 C7 C8 116.1(3) . . ?
C7 C8 P1 115.5(2) . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 P1 125.1(3) . . ?
C14 C9 P1 117.0(2) . . ?
C11 C10 C9 120.7(3) . . ?
C12 C11 C10 120.3(3) . . ?
C13 C12 C11 119.5(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C9 121.3(3) . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 P1 119.6(2) . . ?
C16 C15 P1 121.7(2) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 120.1(3) . . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C15 C20 C19 120.6(3) . . ?
C22 C21 C26 120.6(3) . . ?
C22 C21 N1 120.4(3) . . ?
C26 C21 N1 118.8(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 118.8(3) . . ?
C21 C22 C27 122.6(3) . . ?
C24 C23 C22 121.4(3) . . ?
C23 C24 C25 119.4(3) . . ?
C24 C25 C26 122.0(3) . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 C30 120.3(3) . . ?
C21 C26 C30 121.6(3) . . ?
C22 C27 C29 109.8(3) . . ?
C22 C27 C28 113.0(3) . . ?
C29 C27 C28 110.0(3) . . ?
C31 C30 C26 113.2(3) . . ?
C31 C30 C32 109.4(3) . . ?
C26 C30 C32 113.3(3) . . ?
N4 C34 C35 124.4(3) . . ?
N4 C34 C33 119.8(3) . . ?
C35 C34 C33 115.8(3) . . ?
C34 C35 C36 130.2(3) . . ?
N3 C36 C35 122.7(3) . . ?
N3 C36 C37 121.2(3) . . ?
C35 C36 C37 116.1(3) . . ?
N3 C38 C39 111.9(3) . . ?
C40 C39 C38 115.7(3) . . ?
C39 C40 P2 116.4(2) . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 P2 120.0(3) . . ?
C42 C41 P2 121.6(3) . . ?
C43 C42 C41 119.8(4) . . ?
C44 C43 C42 121.4(4) . . ?
C43 C44 C45 119.3(3) . . ?
C46 C45 C44 120.0(4) . . ?
C45 C46 C41 121.1(3) . . ?
C52 C47 C48 118.1(3) . . ?
C52 C47 P2 118.3(3) . . ?
C48 C47 P2 123.4(3) . . ?
C49 C48 C47 120.9(3) . . ?
C48 C49 C50 120.6(3) . . ?
C51 C50 C49 119.4(3) . . ?
C50 C51 C52 119.8(3) . . ?
C47 C52 C51 121.2(3) . . ?
C54 C53 C58 120.3(3) . . ?
C54 C53 N4 120.3(3) . . ?
C58 C53 N4 119.0(3) . . ?
C55 C54 C53 119.1(3) . . ?
C55 C54 C59 118.2(3) . . ?
C53 C54 C59 122.7(3) . . ?
C56 C55 C54 120.7(3) . . ?
C57 C56 C55 119.8(3) . . ?
C56 C57 C58 121.6(3) . . ?
C57 C58 C53 118.5(3) . . ?
C57 C58 C62 120.4(3) . . ?
C53 C58 C62 121.1(3) . . ?
C54 C59 C61 110.5(3) . . ?
C54 C59 C60 111.4(3) . . ?
C61 C59 C60 110.8(3) . . ?
C63 C62 C64 111.0(3) . . ?
C63 C62 C58 112.3(3) . . ?
C64 C62 C58 113.4(3) . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.101



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_3a
_database_code_depnum_ccdc_archive 'CCDC 1864003'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H39 N2 P Zn'
_chemical_formula_weight         536.00

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6965(4)
_cell_length_b                   11.5479(5)
_cell_length_c                   14.1617(6)
_cell_angle_alpha                95.6760(10)
_cell_angle_beta                 98.3260(10)
_cell_angle_gamma                96.3300(10)
_cell_volume                     1389.06(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             568.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.22
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46146
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6369
_reflns_number_gt                5455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0274P)²+0.8567P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6342
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

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 0.37056(2) 0.69132(2) 0.34112(2) 0.01742(6) Uani 1 1 d . . . . .
H H 0.274(3) 0.6791(19) 0.4205(16) 0.041(6) Uiso 1 1 d . . . . .
P1 P 0.27410(5) 0.47087(4) 0.26204(3) 0.01945(10) Uani 1 1 d . . . . .
N1 N 0.39982(15) 0.83362(11) 0.27705(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.57518(16) 0.63662(12) 0.32286(10) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.5618(2) 0.99667(15) 0.22606(14) 0.0244(4) Uani 1 1 d . . . . .
H1A H 0.5112 0.9901 0.1589 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6737 1.0238 0.2304 0.037 Uiso 1 1 calc R U . . .
H1C H 0.5137 1.0529 0.2652 0.037 Uiso 1 1 calc R U . . .
C2 C 0.54170(18) 0.87807(14) 0.26249(11) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.67595(18) 0.82172(14) 0.27734(12) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.7714 0.8679 0.2728 0.023 Uiso 1 1 calc R U . . .
C4 C 0.68973(19) 0.70619(15) 0.29813(12) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.8450(2) 0.66195(17) 0.28802(14) 0.0291(4) Uani 1 1 d . . . . .
H5A H 0.8823 0.6261 0.3456 0.044 Uiso 1 1 calc R U . . .
H5B H 0.9219 0.7277 0.2805 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8311 0.6034 0.2314 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5941(2) 0.51267(15) 0.32948(14) 0.0250(4) Uani 1 1 d . . . . .
H6A H 0.6809 0.5069 0.3816 0.030 Uiso 1 1 calc R U . . .
H6B H 0.6210 0.4772 0.2684 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4433(2) 0.44575(15) 0.34965(13) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.4261 0.4721 0.4156 0.030 Uiso 1 1 calc R U . . .
H7B H 0.4530 0.3608 0.3455 0.030 Uiso 1 1 calc R U . . .
C8 C 0.30053(19) 0.37709(14) 0.15530(12) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.3363(2) 0.42974(16) 0.07551(13) 0.0255(4) Uani 1 1 d . . . . .
H9 H 0.3473 0.5128 0.0778 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3561(2) 0.36168(18) -0.00735(14) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.3806 0.3984 -0.0614 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3403(2) 0.24143(18) -0.01140(14) 0.0312(4) Uani 1 1 d . . . . .
H11 H 0.3528 0.1951 -0.0684 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3062(2) 0.18769(16) 0.06781(14) 0.0283(4) Uani 1 1 d . . . . .
H12 H 0.2960 0.1046 0.0651 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2869(2) 0.25479(15) 0.15065(13) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.2642 0.2176 0.2048 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1067(2) 0.39297(14) 0.30286(12) 0.0198(3) Uani 1 1 d . . . . .
C15 C -0.0234(2) 0.34169(15) 0.23626(12) 0.0226(4) Uani 1 1 d . . . . .
H15 H -0.0203 0.3416 0.1695 0.027 Uiso 1 1 calc R U . . .
C16 C -0.1570(2) 0.29095(15) 0.26662(13) 0.0241(4) Uani 1 1 d . . . . .
H16 H -0.2444 0.2561 0.2205 0.029 Uiso 1 1 calc R U . . .
C17 C -0.1640(2) 0.29065(15) 0.36347(13) 0.0252(4) Uani 1 1 d . . . . .
H17 H -0.2553 0.2551 0.3840 0.030 Uiso 1 1 calc R U . . .
C18 C -0.0374(2) 0.34232(18) 0.43014(14) 0.0311(4) Uani 1 1 d . . . . .
H18 H -0.0421 0.3431 0.4968 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0971(2) 0.39334(16) 0.40021(13) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.1835 0.4289 0.4468 0.033 Uiso 1 1 calc R U . . .
C20 C 0.26741(18) 0.89393(13) 0.24887(11) 0.0160(3) Uani 1 1 d . . . . .
C21 C 0.18039(19) 0.86394(14) 0.15629(12) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.05122(19) 0.92230(15) 0.13021(13) 0.0228(4) Uani 1 1 d . . . . .
H22 H -0.0080 0.9036 0.0676 0.027 Uiso 1 1 calc R U . . .
C23 C 0.00799(19) 1.00662(15) 0.19370(13) 0.0226(4) Uani 1 1 d . . . . .
H23 H -0.0793 1.0463 0.1743 0.027 Uiso 1 1 calc R U . . .
C24 C 0.09176(19) 1.03354(14) 0.28561(13) 0.0210(3) Uani 1 1 d . . . . .
H24 H 0.0596 1.0903 0.3294 0.025 Uiso 1 1 calc R U . . .
C25 C 0.22301(18) 0.97844(13) 0.31498(12) 0.0173(3) Uani 1 1 d . . . . .
C26 C 0.2227(2) 0.76995(16) 0.08473(12) 0.0239(4) Uani 1 1 d . . . . .
H26 H 0.3165 0.7376 0.1164 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0889(2) 0.66895(17) 0.05720(15) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.0665 0.6346 0.1151 0.049 Uiso 1 1 calc R U . . .
H27B H 0.1196 0.6089 0.0122 0.049 Uiso 1 1 calc R U . . .
H27C H -0.0049 0.6988 0.0267 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2653(2) 0.82056(19) -0.00483(14) 0.0342(4) Uani 1 1 d . . . . .
H28A H 0.1734 0.8493 -0.0390 0.051 Uiso 1 1 calc R U . . .
H28B H 0.2997 0.7594 -0.0470 0.051 Uiso 1 1 calc R U . . .
H28C H 0.3502 0.8856 0.0139 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3118(2) 1.00904(14) 0.41644(12) 0.0207(3) Uani 1 1 d . . . . .
H29 H 0.4097 0.9706 0.4201 0.025 Uiso 1 1 calc R U . . .
C30 C 0.2167(3) 0.9599(2) 0.48895(14) 0.0397(5) Uani 1 1 d . . . . .
H30A H 0.1216 0.9982 0.4888 0.059 Uiso 1 1 calc R U . . .
H30B H 0.2796 0.9746 0.5532 0.059 Uiso 1 1 calc R U . . .
H30C H 0.1878 0.8752 0.4715 0.059 Uiso 1 1 calc R U . . .
C31 C 0.3601(3) 1.14047(17) 0.44231(16) 0.0390(5) Uani 1 1 d . . . . .
H31A H 0.4249 1.1698 0.3965 0.059 Uiso 1 1 calc R U . . .
H31B H 0.4203 1.1555 0.5073 0.059 Uiso 1 1 calc R U . . .
H31C H 0.2663 1.1807 0.4398 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9642(13) . ?
Zn1 N2 1.9953(14) . ?
Zn1 P1 2.6705(5) . ?
P1 C14 1.8223(17) . ?
P1 C8 1.8283(17) . ?
P1 C7 1.8509(17) . ?
N1 C2 1.335(2) . ?
N1 C20 1.4383(19) . ?
N2 C4 1.319(2) . ?
N2 C6 1.469(2) . ?
C1 C2 1.512(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.408(2) . ?
C4 C5 1.516(2) . ?
C6 C7 1.525(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.389(3) . ?
C10 C11 1.375(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.382(3) . ?
C14 C19 1.393(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.382(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.391(3) . ?
C20 C21 1.406(2) . ?
C20 C25 1.409(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.523(2) . ?
C22 C23 1.380(3) . ?
C23 C24 1.385(2) . ?
C24 C25 1.398(2) . ?
C25 C29 1.518(2) . ?
C26 C28 1.524(3) . ?
C26 C27 1.531(3) . ?
C29 C31 1.523(2) . ?
C29 C30 1.522(3) . ?

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 96.25(6) . . ?
N1 Zn1 P1 128.60(4) . . ?
N2 Zn1 P1 79.53(4) . . ?
C14 P1 C8 103.82(8) . . ?
C14 P1 C7 103.72(8) . . ?
C8 P1 C7 101.42(8) . . ?
C14 P1 Zn1 117.57(5) . . ?
C8 P1 Zn1 137.06(6) . . ?
C7 P1 Zn1 80.34(6) . . ?
C2 N1 C20 119.28(13) . . ?
C2 N1 Zn1 121.12(10) . . ?
C20 N1 Zn1 119.55(10) . . ?
C4 N2 C6 118.97(14) . . ?
C4 N2 Zn1 121.97(11) . . ?
C6 N2 Zn1 118.87(11) . . ?
N1 C2 C3 124.56(15) . . ?
N1 C2 C1 119.06(14) . . ?
C3 C2 C1 116.37(14) . . ?
C2 C3 C4 129.17(15) . . ?
N2 C4 C3 123.50(15) . . ?
N2 C4 C5 120.13(15) . . ?
C3 C4 C5 116.34(15) . . ?
N2 C6 C7 110.47(14) . . ?
C6 C7 P1 110.52(12) . . ?
C9 C8 C13 118.70(16) . . ?
C9 C8 P1 118.60(13) . . ?
C13 C8 P1 122.70(13) . . ?
C10 C9 C8 120.46(17) . . ?
C11 C10 C9 120.23(18) . . ?
C10 C11 C12 120.00(18) . . ?
C13 C12 C11 120.13(17) . . ?
C12 C13 C8 120.47(17) . . ?
C19 C14 C15 118.13(16) . . ?
C19 C14 P1 121.52(13) . . ?
C15 C14 P1 120.00(13) . . ?
C16 C15 C14 120.71(16) . . ?
C17 C16 C15 120.46(17) . . ?
C18 C17 C16 119.55(17) . . ?
C17 C18 C19 120.30(17) . . ?
C18 C19 C14 120.83(17) . . ?
C21 C20 C25 120.94(14) . . ?
C21 C20 N1 119.05(14) . . ?
C25 C20 N1 119.96(14) . . ?
C22 C21 C20 118.46(15) . . ?
C22 C21 C26 119.59(15) . . ?
C20 C21 C26 121.95(14) . . ?
C23 C22 C21 121.18(16) . . ?
C22 C23 C24 120.06(15) . . ?
C23 C24 C25 121.00(16) . . ?
C24 C25 C20 118.33(15) . . ?
C24 C25 C29 119.81(15) . . ?
C20 C25 C29 121.85(14) . . ?
C21 C26 C28 111.54(15) . . ?
C21 C26 C27 110.91(15) . . ?
C28 C26 C27 110.36(15) . . ?
C25 C29 C31 112.51(14) . . ?
C25 C29 C30 110.78(15) . . ?
C31 C29 C30 110.74(16) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_5b
_database_code_depnum_ccdc_archive 'CCDC 1864008'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H82 N4 Ni P2 Zn2'
_chemical_formula_weight         1158.75
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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   18.7842(10)
_cell_length_b                   14.6521(8)
_cell_length_c                   23.6304(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.760(3)
_cell_angle_gamma                90
_cell_volume                     6040.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.44

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.30
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100209
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13727
_reflns_number_gt                11843
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0315P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.230(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13727
_refine_ls_number_parameters     679
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.04037(2) 0.26594(3) 0.40091(2) 0.02350(9) Uani 1 1 d . . . . .
Zn2 Zn 0.12079(2) 0.24751(3) 0.46835(2) 0.02339(9) Uani 1 1 d . . . . .
Ni1 Ni 0.03083(2) 0.12885(2) 0.42703(2) 0.01890(9) Uani 1 1 d . . . . .
H1 H -0.018(3) 0.163(3) 0.3677(19) 0.055(13) Uiso 1 1 d . . . . .
H2 H 0.083(2) 0.146(3) 0.4914(19) 0.051(12) Uiso 1 1 d . . . . .
P1 P -0.05947(5) 0.04989(6) 0.44217(4) 0.02243(18) Uani 1 1 d . . . . .
P2 P 0.10493(5) 0.03701(6) 0.40080(4) 0.02277(18) Uani 1 1 d . . . . .
N1 N -0.09049(17) 0.29697(19) 0.45938(12) 0.0262(6) Uani 1 1 d . . . . .
N2 N -0.09303(18) 0.36049(19) 0.33949(12) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.18019(17) 0.27931(19) 0.41695(12) 0.0257(6) Uani 1 1 d . . . . .
N4 N 0.18123(17) 0.3247(2) 0.53912(12) 0.0283(6) Uani 1 1 d . . . . .
C1 C -0.1871(3) 0.3719(3) 0.4917(2) 0.0549(12) Uani 1 1 d . . . . .
H1A H -0.2134 0.3178 0.4962 0.082 Uiso 1 1 calc R U . . .
H1B H -0.2232 0.4208 0.4770 0.082 Uiso 1 1 calc R U . . .
H1C H -0.1491 0.3884 0.5305 0.082 Uiso 1 1 calc R U . . .
C2 C -0.1481(2) 0.3537(2) 0.44624(17) 0.0335(8) Uani 1 1 d . . . . .
C3 C -0.1781(2) 0.4030(3) 0.39160(18) 0.0415(9) Uani 1 1 d . . . . .
H3 H -0.2219 0.4370 0.3865 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1516(2) 0.4085(3) 0.34373(17) 0.0382(9) Uani 1 1 d . . . . .
C5 C -0.1940(3) 0.4759(3) 0.29354(19) 0.0547(12) Uani 1 1 d . . . . .
H5A H -0.1672 0.5331 0.3012 0.082 Uiso 1 1 calc R U . . .
H5B H -0.2450 0.4850 0.2929 0.082 Uiso 1 1 calc R U . . .
H5C H -0.1967 0.4522 0.2549 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0681(2) 0.3802(2) 0.29014(15) 0.0324(8) Uani 1 1 d . . . . .
C7 C -0.0219(3) 0.4563(3) 0.29329(17) 0.0404(10) Uani 1 1 d . . . . .
C8 C 0.0019(3) 0.4735(3) 0.2452(2) 0.0627(14) Uani 1 1 d . . . . .
H8 H 0.0337 0.5230 0.2471 0.075 Uiso 1 1 calc R U . . .
C9 C -0.0218(4) 0.4171(4) 0.1945(2) 0.0664(15) Uani 1 1 d . . . . .
H9 H -0.0076 0.4307 0.1617 0.080 Uiso 1 1 calc R U . . .
C10 C -0.0655(3) 0.3425(3) 0.19208(18) 0.0519(12) Uani 1 1 d . . . . .
H10 H -0.0792 0.3046 0.1581 0.062 Uiso 1 1 calc R U . . .
C11 C -0.0906(2) 0.3211(3) 0.23940(16) 0.0367(9) Uani 1 1 d . . . . .
C12 C 0.0066(3) 0.5189(3) 0.34883(19) 0.0485(11) Uani 1 1 d . . . . .
H12 H -0.0212 0.5023 0.3752 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0109(4) 0.6199(4) 0.3312(3) 0.095(2) Uani 1 1 d . . . . .
H13A H -0.0008 0.6557 0.3674 0.142 Uiso 1 1 calc R U . . .
H13B H -0.0638 0.6263 0.3052 0.142 Uiso 1 1 calc R U . . .
H13C H 0.0211 0.6406 0.3101 0.142 Uiso 1 1 calc R U . . .
C14 C 0.0906(3) 0.5061(4) 0.3851(2) 0.0666(14) Uani 1 1 d . . . . .
H14A H 0.1001 0.4438 0.3982 0.100 Uiso 1 1 calc R U . . .
H14B H 0.1059 0.5455 0.4200 0.100 Uiso 1 1 calc R U . . .
H14C H 0.1193 0.5210 0.3602 0.100 Uiso 1 1 calc R U . . .
C15 C -0.1394(2) 0.2374(3) 0.23572(16) 0.0372(9) Uani 1 1 d . . . . .
H15 H -0.1195 0.2080 0.2758 0.045 Uiso 1 1 calc R U . . .
C16 C -0.2243(3) 0.2604(3) 0.2220(2) 0.0540(12) Uani 1 1 d . . . . .
H16A H -0.2284 0.2953 0.2551 0.081 Uiso 1 1 calc R U . . .
H16B H -0.2531 0.2049 0.2173 0.081 Uiso 1 1 calc R U . . .
H16C H -0.2443 0.2954 0.1851 0.081 Uiso 1 1 calc R U . . .
C17 C -0.1361(3) 0.1669(3) 0.18932(18) 0.0484(10) Uani 1 1 d . . . . .
H17A H -0.1626 0.1899 0.1489 0.073 Uiso 1 1 calc R U . . .
H17B H -0.1600 0.1114 0.1947 0.073 Uiso 1 1 calc R U . . .
H17C H -0.0836 0.1550 0.1952 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0610(2) 0.2480(2) 0.51797(16) 0.0281(8) Uani 1 1 d . . . . .
H18A H -0.0611 0.2891 0.5501 0.034 Uiso 1 1 calc R U . . .
H18B H -0.0084 0.2299 0.5264 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1081(2) 0.1632(2) 0.51879(15) 0.0304(8) Uani 1 1 d . . . . .
H19A H -0.0771 0.1239 0.5517 0.036 Uiso 1 1 calc R U . . .
H19B H -0.1522 0.1821 0.5278 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1362(2) 0.1077(2) 0.46008(16) 0.0279(8) Uani 1 1 d . . . . .
H20A H -0.1639 0.1479 0.4265 0.033 Uiso 1 1 calc R U . . .
H20B H -0.1720 0.0619 0.4630 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0366(2) -0.0395(2) 0.50095(15) 0.0289(8) Uani 1 1 d . . . . .
C22 C -0.0905(2) -0.1046(3) 0.50259(19) 0.0457(10) Uani 1 1 d . . . . .
H22 H -0.1388 -0.1060 0.4717 0.055 Uiso 1 1 calc R U . . .
C23 C -0.0720(3) -0.1666(3) 0.5499(2) 0.0681(15) Uani 1 1 d . . . . .
H23 H -0.1079 -0.2099 0.5506 0.082 Uiso 1 1 calc R U . . .
C24 C -0.0012(3) -0.1647(4) 0.5960(2) 0.0678(15) Uani 1 1 d . . . . .
H24 H 0.0106 -0.2061 0.6280 0.081 Uiso 1 1 calc R U . . .
C25 C 0.0524(3) -0.1017(3) 0.5947(2) 0.0570(12) Uani 1 1 d . . . . .
H25 H 0.1006 -0.1006 0.6257 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0347(2) -0.0398(3) 0.54704(17) 0.0384(9) Uani 1 1 d . . . . .
H26 H 0.0714 0.0022 0.5462 0.046 Uiso 1 1 calc R U . . .
C27 C -0.11788(19) -0.0126(2) 0.37288(14) 0.0263(7) Uani 1 1 d . . . . .
C28 C -0.1763(2) 0.0313(3) 0.32663(15) 0.0334(8) Uani 1 1 d . . . . .
H28 H -0.1887 0.0912 0.3321 0.040 Uiso 1 1 calc R U . . .
C29 C -0.2169(2) -0.0135(3) 0.27203(17) 0.0409(10) Uani 1 1 d . . . . .
H29 H -0.2566 0.0163 0.2417 0.049 Uiso 1 1 calc R U . . .
C30 C -0.1983(2) -0.1018(3) 0.26285(18) 0.0445(11) Uani 1 1 d . . . . .
H30 H -0.2253 -0.1316 0.2264 0.053 Uiso 1 1 calc R U . . .
C31 C -0.1399(3) -0.1451(3) 0.3078(2) 0.0450(10) Uani 1 1 d . . . . .
H31 H -0.1267 -0.2044 0.3015 0.054 Uiso 1 1 calc R U . . .
C32 C -0.1000(2) -0.1016(3) 0.36273(18) 0.0367(9) Uani 1 1 d . . . . .
H32 H -0.0610 -0.1323 0.3930 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2927(3) 0.3399(3) 0.3986(2) 0.0542(12) Uani 1 1 d . . . . .
H33A H 0.3226 0.2861 0.4003 0.081 Uiso 1 1 calc R U . . .
H33B H 0.3263 0.3911 0.4139 0.081 Uiso 1 1 calc R U . . .
H33C H 0.2597 0.3514 0.3571 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2446(2) 0.3260(2) 0.43706(16) 0.0334(8) Uani 1 1 d . . . . .
C35 C 0.2737(2) 0.3675(3) 0.49536(17) 0.0378(9) Uani 1 1 d . . . . .
H35 H 0.3200 0.3981 0.5045 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2439(2) 0.3695(3) 0.54097(16) 0.0350(8) Uani 1 1 d . . . . .
C37 C 0.2887(3) 0.4264(3) 0.59631(19) 0.0538(12) Uani 1 1 d . . . . .
H37A H 0.2713 0.4885 0.5896 0.081 Uiso 1 1 calc R U . . .
H37B H 0.3423 0.4240 0.6028 0.081 Uiso 1 1 calc R U . . .
H37C H 0.2810 0.4027 0.6315 0.081 Uiso 1 1 calc R U . . .
C38 C 0.1536(2) 0.3312(2) 0.58889(14) 0.0295(8) Uani 1 1 d . . . . .
C39 C 0.1125(2) 0.4064(3) 0.59498(15) 0.0329(8) Uani 1 1 d . . . . .
C40 C 0.0808(2) 0.4053(3) 0.63979(17) 0.0428(10) Uani 1 1 d . . . . .
H40 H 0.0530 0.4555 0.6442 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0899(3) 0.3312(3) 0.67741(17) 0.0481(11) Uani 1 1 d . . . . .
H41 H 0.0672 0.3307 0.7063 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1325(3) 0.2581(3) 0.67233(17) 0.0466(11) Uani 1 1 d . . . . .
H42 H 0.1392 0.2089 0.6986 0.056 Uiso 1 1 calc R U . . .
C43 C 0.1663(2) 0.2556(2) 0.62841(15) 0.0349(9) Uani 1 1 d . . . . .
C44 C 0.0988(3) 0.4910(3) 0.55490(17) 0.0415(10) Uani 1 1 d . . . . .
H44 H 0.1278 0.4840 0.5282 0.050 Uiso 1 1 calc R U . . .
C45 C 0.1272(3) 0.5773(3) 0.5928(2) 0.0667(14) Uani 1 1 d . . . . .
H45A H 0.1002 0.5851 0.6199 0.100 Uiso 1 1 calc R U . . .
H45B H 0.1183 0.6292 0.5662 0.100 Uiso 1 1 calc R U . . .
H45C H 0.1811 0.5718 0.6161 0.100 Uiso 1 1 calc R U . . .
C46 C 0.0150(3) 0.5025(3) 0.5150(2) 0.0614(13) Uani 1 1 d . . . . .
H46A H -0.0019 0.4506 0.4886 0.092 Uiso 1 1 calc R U . . .
H46B H 0.0087 0.5568 0.4908 0.092 Uiso 1 1 calc R U . . .
H46C H -0.0149 0.5075 0.5401 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2143(3) 0.1749(3) 0.62496(18) 0.0510(11) Uani 1 1 d . . . . .
H47 H 0.2030 0.1629 0.5817 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2993(4) 0.1940(5) 0.6543(3) 0.095(2) Uani 1 1 d . . . . .
H48A H 0.3111 0.2497 0.6382 0.143 Uiso 1 1 calc R U . . .
H48B H 0.3274 0.1446 0.6458 0.143 Uiso 1 1 calc R U . . .
H48C H 0.3135 0.1998 0.6976 0.143 Uiso 1 1 calc R U . . .
C49 C 0.1952(4) 0.0881(3) 0.6521(2) 0.086(2) Uani 1 1 d . . . . .
H49A H 0.2241 0.0379 0.6455 0.129 Uiso 1 1 calc R U . . .
H49B H 0.1414 0.0753 0.6329 0.129 Uiso 1 1 calc R U . . .
H49C H 0.2080 0.0963 0.6951 0.129 Uiso 1 1 calc R U . . .
C50 C 0.1516(2) 0.2404(3) 0.35497(16) 0.0315(9) Uani 1 1 d . . . . .
H50A H 0.1599 0.2842 0.3273 0.038 Uiso 1 1 calc R U . . .
H50B H 0.0968 0.2305 0.3421 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1897(2) 0.1512(3) 0.35029(16) 0.0335(8) Uani 1 1 d . . . . .
H51A H 0.2407 0.1643 0.3511 0.040 Uiso 1 1 calc R U . . .
H51B H 0.1608 0.1236 0.3111 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1965(2) 0.0818(2) 0.40015(16) 0.0293(8) Uani 1 1 d . . . . .
H52A H 0.2243 0.1100 0.4393 0.035 Uiso 1 1 calc R U . . .
H52B H 0.2270 0.0308 0.3958 0.035 Uiso 1 1 calc R U . . .
C53 C 0.14258(19) -0.0577(2) 0.45494(15) 0.0285(8) Uani 1 1 d . . . . .
C54 C 0.2003(2) -0.0415(3) 0.51123(16) 0.0351(9) Uani 1 1 d . . . . .
H54 H 0.2219 0.0163 0.5203 0.042 Uiso 1 1 calc R U . . .
C55 C 0.2259(2) -0.1110(3) 0.55425(18) 0.0415(10) Uani 1 1 d . . . . .
H55 H 0.2649 -0.0995 0.5916 0.050 Uiso 1 1 calc R U . . .
C56 C 0.1940(3) -0.1958(3) 0.5418(2) 0.0527(12) Uani 1 1 d . . . . .
H56 H 0.2110 -0.2419 0.5707 0.063 Uiso 1 1 calc R U . . .
C57 C 0.1370(3) -0.2129(3) 0.4869(2) 0.0501(11) Uani 1 1 d . . . . .
H57 H 0.1150 -0.2706 0.4788 0.060 Uiso 1 1 calc R U . . .
C58 C 0.1113(2) -0.1450(3) 0.44299(18) 0.0384(9) Uani 1 1 d . . . . .
H58 H 0.0732 -0.1579 0.4055 0.046 Uiso 1 1 calc R U . . .
C59 C 0.0717(2) -0.0238(2) 0.32746(15) 0.0276(8) Uani 1 1 d . . . . .
C60 C 0.1155(2) -0.0894(3) 0.31322(18) 0.0413(9) Uani 1 1 d . . . . .
H60 H 0.1639 -0.1041 0.3413 0.050 Uiso 1 1 calc R U . . .
C61 C 0.0874(3) -0.1334(3) 0.2572(2) 0.0525(12) Uani 1 1 d . . . . .
H61 H 0.1168 -0.1780 0.2482 0.063 Uiso 1 1 calc R U . . .
C62 C 0.0168(3) -0.1115(3) 0.21520(19) 0.0520(12) Uani 1 1 d . . . . .
H62 H -0.0015 -0.1413 0.1778 0.062 Uiso 1 1 calc R U . . .
C63 C -0.0272(2) -0.0459(3) 0.22799(17) 0.0431(10) Uani 1 1 d . . . . .
H63 H -0.0750 -0.0308 0.1993 0.052 Uiso 1 1 calc R U . . .
C64 C 0.0005(2) -0.0022(3) 0.28425(15) 0.0312(8) Uani 1 1 d . . . . .
H64 H -0.0293 0.0422 0.2930 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.985(3) . ?
Zn1 N1 1.992(3) . ?
Zn1 Ni1 2.3648(5) . ?
Zn1 Zn2 2.8635(5) . ?
Zn1 H1 1.82(4) . ?
Zn2 N3 1.985(3) . ?
Zn2 N4 1.989(3) . ?
Zn2 Ni1 2.3681(5) . ?
Zn2 H2 1.81(4) . ?
Ni1 P2 2.1844(9) . ?
Ni1 P1 2.1894(9) . ?
Ni1 H1 1.45(4) . ?
Ni1 H2 1.50(4) . ?
P1 C21 1.840(3) . ?
P1 C27 1.842(3) . ?
P1 C20 1.850(3) . ?
P2 C59 1.840(3) . ?
P2 C53 1.842(3) . ?
P2 C52 1.847(4) . ?
N1 C2 1.308(5) . ?
N1 C18 1.473(4) . ?
N2 C4 1.341(5) . ?
N2 C6 1.438(4) . ?
N3 C34 1.316(5) . ?
N3 C50 1.475(4) . ?
N4 C36 1.333(5) . ?
N4 C38 1.454(4) . ?
C1 C2 1.531(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.403(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.522(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.399(6) . ?
C6 C11 1.411(5) . ?
C7 C8 1.388(6) . ?
C7 C12 1.526(5) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C11 C15 1.514(6) . ?
C12 C14 1.502(7) . ?
C12 C13 1.539(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.525(5) . ?
C15 C16 1.542(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.529(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.378(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.382(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.387(5) . ?
C27 C32 1.389(5) . ?
C28 C29 1.395(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.368(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.514(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.417(5) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.516(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.383(5) . ?
C38 C43 1.412(5) . ?
C39 C40 1.394(5) . ?
C39 C44 1.524(5) . ?
C40 C41 1.372(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.403(6) . ?
C42 H42 0.9300 . ?
C43 C47 1.507(6) . ?
C44 C46 1.515(6) . ?
C44 C45 1.526(6) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.513(8) . ?
C47 C49 1.527(7) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.514(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.525(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.390(5) . ?
C53 C58 1.392(5) . ?
C54 C55 1.393(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.363(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.365(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.388(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.385(5) . ?
C59 C64 1.385(5) . ?
C60 C61 1.388(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.367(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.372(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.391(5) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?

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 96.45(11) . . ?
N2 Zn1 Ni1 149.77(8) . . ?
N1 Zn1 Ni1 112.33(8) . . ?
N2 Zn1 Zn2 127.60(9) . . ?
N1 Zn1 Zn2 108.03(8) . . ?
Ni1 Zn1 Zn2 52.822(14) . . ?
N2 Zn1 H1 113.3(14) . . ?
N1 Zn1 H1 136.9(14) . . ?
Ni1 Zn1 H1 37.8(14) . . ?
Zn2 Zn1 H1 78.4(14) . . ?
N3 Zn2 N4 96.07(12) . . ?
N3 Zn2 Ni1 113.40(8) . . ?
N4 Zn2 Ni1 149.50(8) . . ?
N3 Zn2 Zn1 110.82(8) . . ?
N4 Zn2 Zn1 124.78(9) . . ?
Ni1 Zn2 Zn1 52.716(15) . . ?
N3 Zn2 H2 138.2(13) . . ?
N4 Zn2 H2 112.1(13) . . ?
Ni1 Zn2 H2 39.2(13) . . ?
Zn1 Zn2 H2 78.3(14) . . ?
P2 Ni1 P1 109.54(3) . . ?
P2 Ni1 Zn1 143.84(3) . . ?
P1 Ni1 Zn1 95.39(3) . . ?
P2 Ni1 Zn2 97.87(3) . . ?
P1 Ni1 Zn2 142.96(3) . . ?
Zn1 Ni1 Zn2 74.462(17) . . ?
P2 Ni1 H1 100.3(17) . . ?
P1 Ni1 H1 94.8(17) . . ?
Zn1 Ni1 H1 50.4(17) . . ?
Zn2 Ni1 H1 104.5(17) . . ?
P2 Ni1 H2 98.3(16) . . ?
P1 Ni1 H2 100.6(16) . . ?
Zn1 Ni1 H2 102.5(16) . . ?
Zn2 Ni1 H2 49.7(16) . . ?
H1 Ni1 H2 150(2) . . ?
C21 P1 C27 102.28(16) . . ?
C21 P1 C20 97.85(16) . . ?
C27 P1 C20 99.97(16) . . ?
C21 P1 Ni1 121.43(12) . . ?
C27 P1 Ni1 111.09(10) . . ?
C20 P1 Ni1 120.76(12) . . ?
C59 P2 C53 101.42(16) . . ?
C59 P2 C52 98.98(16) . . ?
C53 P2 C52 98.89(16) . . ?
C59 P2 Ni1 122.44(12) . . ?
C53 P2 Ni1 112.84(11) . . ?
C52 P2 Ni1 118.49(12) . . ?
C2 N1 C18 121.5(3) . . ?
C2 N1 Zn1 122.9(2) . . ?
C18 N1 Zn1 115.6(2) . . ?
C4 N2 C6 118.6(3) . . ?
C4 N2 Zn1 120.8(2) . . ?
C6 N2 Zn1 120.6(2) . . ?
C34 N3 C50 120.5(3) . . ?
C34 N3 Zn2 123.5(2) . . ?
C50 N3 Zn2 115.8(2) . . ?
C36 N4 C38 121.0(3) . . ?
C36 N4 Zn2 121.9(2) . . ?
C38 N4 Zn2 117.0(2) . . ?
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 . . ?
N1 C2 C3 124.1(3) . . ?
N1 C2 C1 120.9(3) . . ?
C3 C2 C1 115.0(3) . . ?
C4 C3 C2 129.3(4) . . ?
C4 C3 H3 115.4 . . ?
C2 C3 H3 115.4 . . ?
N2 C4 C3 125.4(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 115.3(4) . . ?
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 . . ?
C7 C6 C11 121.3(3) . . ?
C7 C6 N2 120.0(3) . . ?
C11 C6 N2 118.7(3) . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C12 118.6(4) . . ?
C6 C7 C12 122.5(3) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 117.2(4) . . ?
C10 C11 C15 120.8(4) . . ?
C6 C11 C15 122.0(3) . . ?
C14 C12 C7 112.0(4) . . ?
C14 C12 C13 110.3(4) . . ?
C7 C12 C13 111.9(4) . . ?
C14 C12 H12 107.5 . . ?
C7 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
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 . . ?
C11 C15 C17 113.9(3) . . ?
C11 C15 C16 113.1(3) . . ?
C17 C15 C16 108.2(3) . . ?
C11 C15 H15 107.1 . . ?
C17 C15 H15 107.1 . . ?
C16 C15 H15 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 113.0(3) . . ?
N1 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N1 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 115.4(3) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 P1 114.6(2) . . ?
C19 C20 H20A 108.6 . . ?
P1 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
P1 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 119.0(3) . . ?
C22 C21 P1 122.4(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C32 118.0(3) . . ?
C28 C27 P1 120.5(3) . . ?
C32 C27 P1 121.2(3) . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.8(4) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
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 123.1(3) . . ?
N3 C34 C33 121.8(3) . . ?
C35 C34 C33 115.1(3) . . ?
C36 C35 C34 130.0(3) . . ?
C36 C35 H35 115.0 . . ?
C34 C35 H35 115.0 . . ?
N4 C36 C35 124.7(3) . . ?
N4 C36 C37 120.1(3) . . ?
C35 C36 C37 115.2(3) . . ?
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 . . ?
C39 C38 C43 121.3(3) . . ?
C39 C38 N4 121.2(3) . . ?
C43 C38 N4 117.4(3) . . ?
C38 C39 C40 118.8(4) . . ?
C38 C39 C44 123.7(3) . . ?
C40 C39 C44 117.4(4) . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 119.9(4) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 117.2(4) . . ?
C42 C43 C47 120.3(4) . . ?
C38 C43 C47 122.5(4) . . ?
C46 C44 C39 112.0(4) . . ?
C46 C44 C45 109.3(4) . . ?
C39 C44 C45 111.6(3) . . ?
C46 C44 H44 107.9 . . ?
C39 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 112.4(4) . . ?
C43 C47 C49 113.1(4) . . ?
C48 C47 C49 109.5(5) . . ?
C43 C47 H47 107.2 . . ?
C48 C47 H47 107.2 . . ?
C49 C47 H47 107.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C51 113.5(3) . . ?
N3 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
N3 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 115.2(3) . . ?
C50 C51 H51A 108.5 . . ?
C52 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C52 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 P2 115.5(2) . . ?
C51 C52 H52A 108.4 . . ?
P2 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
P2 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 C58 118.2(3) . . ?
C54 C53 P2 119.9(3) . . ?
C58 C53 P2 121.8(3) . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 120.0(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 120.8(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 120.2(4) . . ?
C57 C58 H58 119.9 . . ?
C53 C58 H58 119.9 . . ?
C60 C59 C64 118.5(3) . . ?
C60 C59 P2 122.7(3) . . ?
C64 C59 P2 118.8(3) . . ?
C59 C60 C61 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 120.3(4) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C64 119.4(4) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C59 C64 C63 121.1(3) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?

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
C18 N1 C2 C3 179.2(4) . . . . ?
Zn1 N1 C2 C3 -4.0(5) . . . . ?
C18 N1 C2 C1 0.4(6) . . . . ?
Zn1 N1 C2 C1 177.1(3) . . . . ?
N1 C2 C3 C4 -5.3(7) . . . . ?
C1 C2 C3 C4 173.6(4) . . . . ?
C6 N2 C4 C3 -174.2(4) . . . . ?
Zn1 N2 C4 C3 4.6(6) . . . . ?
C6 N2 C4 C5 5.3(6) . . . . ?
Zn1 N2 C4 C5 -175.9(3) . . . . ?
C2 C3 C4 N2 5.0(8) . . . . ?
C2 C3 C4 C5 -174.5(4) . . . . ?
C4 N2 C6 C7 78.6(5) . . . . ?
Zn1 N2 C6 C7 -100.2(4) . . . . ?
C4 N2 C6 C11 -102.0(4) . . . . ?
Zn1 N2 C6 C11 79.2(4) . . . . ?
C11 C6 C7 C8 0.2(6) . . . . ?
N2 C6 C7 C8 179.6(4) . . . . ?
C11 C6 C7 C12 -177.0(4) . . . . ?
N2 C6 C7 C12 2.3(6) . . . . ?
C6 C7 C8 C9 1.6(8) . . . . ?
C12 C7 C8 C9 178.9(5) . . . . ?
C7 C8 C9 C10 -2.8(9) . . . . ?
C8 C9 C10 C11 2.2(9) . . . . ?
C9 C10 C11 C6 -0.4(7) . . . . ?
C9 C10 C11 C15 180.0(5) . . . . ?
C7 C6 C11 C10 -0.9(6) . . . . ?
N2 C6 C11 C10 179.8(4) . . . . ?
C7 C6 C11 C15 178.8(4) . . . . ?
N2 C6 C11 C15 -0.5(5) . . . . ?
C8 C7 C12 C14 -70.0(5) . . . . ?
C6 C7 C12 C14 107.2(5) . . . . ?
C8 C7 C12 C13 54.4(6) . . . . ?
C6 C7 C12 C13 -128.4(5) . . . . ?
C10 C11 C15 C17 18.6(6) . . . . ?
C6 C11 C15 C17 -161.1(4) . . . . ?
C10 C11 C15 C16 -105.4(5) . . . . ?
C6 C11 C15 C16 74.9(5) . . . . ?
C2 N1 C18 C19 81.5(4) . . . . ?
Zn1 N1 C18 C19 -95.5(3) . . . . ?
N1 C18 C19 C20 39.1(4) . . . . ?
C18 C19 C20 P1 67.7(4) . . . . ?
C21 P1 C20 C19 72.6(3) . . . . ?
C27 P1 C20 C19 176.6(3) . . . . ?
Ni1 P1 C20 C19 -61.4(3) . . . . ?
C27 P1 C21 C26 143.0(3) . . . . ?
C20 P1 C21 C26 -114.9(3) . . . . ?
Ni1 P1 C21 C26 18.6(3) . . . . ?
C27 P1 C21 C22 -40.6(4) . . . . ?
C20 P1 C21 C22 61.4(4) . . . . ?
Ni1 P1 C21 C22 -165.0(3) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
P1 C21 C22 C23 -175.8(4) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C22 C21 C26 C25 -1.3(6) . . . . ?
P1 C21 C26 C25 175.3(3) . . . . ?
C24 C25 C26 C21 0.7(7) . . . . ?
C21 P1 C27 C28 147.7(3) . . . . ?
C20 P1 C27 C28 47.3(3) . . . . ?
Ni1 P1 C27 C28 -81.3(3) . . . . ?
C21 P1 C27 C32 -38.8(3) . . . . ?
C20 P1 C27 C32 -139.2(3) . . . . ?
Ni1 P1 C27 C32 92.2(3) . . . . ?
C32 C27 C28 C29 1.2(5) . . . . ?
P1 C27 C28 C29 175.0(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C29 C30 C31 C32 0.9(6) . . . . ?
C28 C27 C32 C31 -0.1(5) . . . . ?
P1 C27 C32 C31 -173.8(3) . . . . ?
C30 C31 C32 C27 -1.0(6) . . . . ?
C50 N3 C34 C35 177.9(3) . . . . ?
Zn2 N3 C34 C35 -7.6(5) . . . . ?
C50 N3 C34 C33 -1.4(5) . . . . ?
Zn2 N3 C34 C33 173.1(3) . . . . ?
N3 C34 C35 C36 -0.5(7) . . . . ?
C33 C34 C35 C36 178.8(4) . . . . ?
C38 N4 C36 C35 -179.5(4) . . . . ?
Zn2 N4 C36 C35 -0.3(5) . . . . ?
C38 N4 C36 C37 1.6(6) . . . . ?
Zn2 N4 C36 C37 -179.1(3) . . . . ?
C34 C35 C36 N4 5.0(7) . . . . ?
C34 C35 C36 C37 -176.1(4) . . . . ?
C36 N4 C38 C39 78.8(5) . . . . ?
Zn2 N4 C38 C39 -100.4(3) . . . . ?
C36 N4 C38 C43 -105.0(4) . . . . ?
Zn2 N4 C38 C43 75.7(4) . . . . ?
C43 C38 C39 C40 -2.3(5) . . . . ?
N4 C38 C39 C40 173.6(3) . . . . ?
C43 C38 C39 C44 178.3(3) . . . . ?
N4 C38 C39 C44 -5.8(5) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C44 C39 C40 C41 179.4(4) . . . . ?
C39 C40 C41 C42 1.9(6) . . . . ?
C40 C41 C42 C43 -1.4(6) . . . . ?
C41 C42 C43 C38 -0.9(6) . . . . ?
C41 C42 C43 C47 178.7(4) . . . . ?
C39 C38 C43 C42 2.8(5) . . . . ?
N4 C38 C43 C42 -173.4(3) . . . . ?
C39 C38 C43 C47 -176.8(4) . . . . ?
N4 C38 C43 C47 7.1(5) . . . . ?
C38 C39 C44 C46 113.5(4) . . . . ?
C40 C39 C44 C46 -65.9(5) . . . . ?
C38 C39 C44 C45 -123.6(4) . . . . ?
C40 C39 C44 C45 57.0(5) . . . . ?
C42 C43 C47 C48 -101.1(5) . . . . ?
C38 C43 C47 C48 78.4(5) . . . . ?
C42 C43 C47 C49 23.6(6) . . . . ?
C38 C43 C47 C49 -156.9(4) . . . . ?
C34 N3 C50 C51 81.0(4) . . . . ?
Zn2 N3 C50 C51 -93.9(3) . . . . ?
N3 C50 C51 C52 46.2(4) . . . . ?
C50 C51 C52 P2 65.0(4) . . . . ?
C59 P2 C52 C51 65.2(3) . . . . ?
C53 P2 C52 C51 168.3(3) . . . . ?
Ni1 P2 C52 C51 -69.5(3) . . . . ?
C59 P2 C53 C54 153.1(3) . . . . ?
C52 P2 C53 C54 52.0(3) . . . . ?
Ni1 P2 C53 C54 -74.2(3) . . . . ?
C59 P2 C53 C58 -31.4(3) . . . . ?
C52 P2 C53 C58 -132.5(3) . . . . ?
Ni1 P2 C53 C58 101.3(3) . . . . ?
C58 C53 C54 C55 0.1(5) . . . . ?
P2 C53 C54 C55 175.8(3) . . . . ?
C53 C54 C55 C56 -0.7(6) . . . . ?
C54 C55 C56 C57 0.4(7) . . . . ?
C55 C56 C57 C58 0.7(7) . . . . ?
C56 C57 C58 C53 -1.3(6) . . . . ?
C54 C53 C58 C57 0.9(5) . . . . ?
P2 C53 C58 C57 -174.7(3) . . . . ?
C53 P2 C59 C60 -46.2(3) . . . . ?
C52 P2 C59 C60 54.8(3) . . . . ?
Ni1 P2 C59 C60 -172.9(3) . . . . ?
C53 P2 C59 C64 134.9(3) . . . . ?
C52 P2 C59 C64 -124.1(3) . . . . ?
Ni1 P2 C59 C64 8.2(3) . . . . ?
C64 C59 C60 C61 -1.2(6) . . . . ?
P2 C59 C60 C61 179.8(3) . . . . ?
C59 C60 C61 C62 0.9(7) . . . . ?
C60 C61 C62 C63 -0.1(7) . . . . ?
C61 C62 C63 C64 -0.4(7) . . . . ?
C60 C59 C64 C63 0.7(5) . . . . ?
P2 C59 C64 C63 179.7(3) . . . . ?
C62 C63 C64 C59 0.1(6) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex_4a
_database_code_depnum_ccdc_archive 'CCDC 1864005'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H76 N4 P2 Pd Zn2, 2(C7 H8)'
_chemical_formula_sum            'C76 H92 N4 P2 Pd Zn2'
_chemical_formula_weight         1360.66

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2882(9)
_cell_length_b                   13.5207(9)
_cell_length_c                   19.9980(14)
_cell_angle_alpha                83.034(2)
_cell_angle_beta                 73.547(2)
_cell_angle_gamma                81.356(2)
_cell_volume                     3394.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1424.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.055
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2016/2 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124299
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.298
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15654
_reflns_number_gt                11206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0322P)²+3.9038P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15586
_refine_ls_number_parameters     780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.82154(2) 0.38424(2) 0.26937(2) 0.01695(6) Uani 1 1 d . . . . .
Zn1 Zn 0.99567(3) 0.27812(3) 0.24948(2) 0.01743(8) Uani 1 1 d . . . . .
Zn2 Zn 0.84660(3) 0.23163(3) 0.35054(2) 0.01708(8) Uani 1 1 d . . . . .
P1 P 0.85909(6) 0.43179(6) 0.15174(4) 0.01867(17) Uani 1 1 d . . . . .
P2 P 0.70268(6) 0.45973(6) 0.36232(4) 0.01705(16) Uani 1 1 d . . . . .
N1 N 1.0577(2) 0.25147(18) 0.14987(13) 0.0198(5) Uani 1 1 d . . . . .
N2 N 1.13114(19) 0.30441(18) 0.26485(12) 0.0173(5) Uani 1 1 d . . . . .
N3 N 0.80104(19) 0.26477(18) 0.44951(13) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.78768(19) 0.10094(18) 0.36954(12) 0.0173(5) Uani 1 1 d . . . . .
C1 C 1.1994(3) 0.2268(3) 0.04057(16) 0.0280(7) Uani 1 1 d . . . . .
H1A H 1.1847 0.1594 0.0360 0.042 Uiso 1 1 calc R U . . .
H1B H 1.2758 0.2299 0.0245 0.042 Uiso 1 1 calc R U . . .
H1C H 1.1637 0.2762 0.0121 0.042 Uiso 1 1 calc R U . . .
C2 C 1.1592(2) 0.2497(2) 0.11629(16) 0.0212(7) Uani 1 1 d . . . . .
C3 C 1.2351(2) 0.2704(2) 0.14776(16) 0.0216(7) Uani 1 1 d . . . . .
H3 H 1.3058 0.2646 0.1189 0.026 Uiso 1 1 calc R U . . .
C4 C 1.2226(2) 0.2984(2) 0.21531(16) 0.0203(6) Uani 1 1 d . . . . .
C5 C 1.3208(2) 0.3248(3) 0.23009(17) 0.0261(7) Uani 1 1 d . . . . .
H5A H 1.3169 0.3978 0.2293 0.039 Uiso 1 1 calc R U . . .
H5B H 1.3836 0.2996 0.1943 0.039 Uiso 1 1 calc R U . . .
H5C H 1.3254 0.2939 0.2763 0.039 Uiso 1 1 calc R U . . .
C6 C 1.1240(2) 0.3362(2) 0.33206(15) 0.0187(6) Uani 1 1 d . . . . .
C7 C 1.1152(2) 0.4390(2) 0.34149(16) 0.0209(7) Uani 1 1 d . . . . .
C8 C 1.1042(2) 0.4664(3) 0.40864(17) 0.0247(7) Uani 1 1 d . . . . .
H8 H 1.1013 0.5352 0.4154 0.030 Uiso 1 1 calc R U . . .
C9 C 1.0974(2) 0.3962(3) 0.46521(17) 0.0252(7) Uani 1 1 d . . . . .
H9 H 1.0901 0.4164 0.5104 0.030 Uiso 1 1 calc R U . . .
C10 C 1.1014(2) 0.2956(3) 0.45552(17) 0.0244(7) Uani 1 1 d . . . . .
H10 H 1.0954 0.2473 0.4947 0.029 Uiso 1 1 calc R U . . .
C11 C 1.1140(2) 0.2639(2) 0.38980(16) 0.0208(7) Uani 1 1 d . . . . .
C12 C 1.1094(2) 0.5203(2) 0.28265(17) 0.0224(7) Uani 1 1 d . . . . .
H12 H 1.1310 0.4871 0.2378 0.027 Uiso 1 1 calc R U . . .
C13 C 1.1819(3) 0.6009(3) 0.2752(2) 0.0349(9) Uani 1 1 d . . . . .
H13A H 1.1626 0.6348 0.3185 0.052 Uiso 1 1 calc R U . . .
H13B H 1.1742 0.6501 0.2362 0.052 Uiso 1 1 calc R U . . .
H13C H 1.2554 0.5697 0.2661 0.052 Uiso 1 1 calc R U . . .
C14 C 0.9945(3) 0.5675(3) 0.29347(18) 0.0281(7) Uani 1 1 d . . . . .
H14A H 0.9500 0.5154 0.2944 0.042 Uiso 1 1 calc R U . . .
H14B H 0.9894 0.6186 0.2550 0.042 Uiso 1 1 calc R U . . .
H14C H 0.9703 0.5988 0.3379 0.042 Uiso 1 1 calc R U . . .
C15 C 1.1209(2) 0.1527(2) 0.38022(16) 0.0225(7) Uani 1 1 d . . . . .
H15 H 1.0885 0.1474 0.3415 0.027 Uiso 1 1 calc R U . . .
C16 C 1.2361(2) 0.1062(3) 0.35782(18) 0.0286(8) Uani 1 1 d . . . . .
H16A H 1.2714 0.1383 0.3123 0.043 Uiso 1 1 calc R U . . .
H16B H 1.2390 0.0341 0.3541 0.043 Uiso 1 1 calc R U . . .
H16C H 1.2719 0.1162 0.3927 0.043 Uiso 1 1 calc R U . . .
C17 C 1.0611(3) 0.0924(3) 0.44518(17) 0.0286(8) Uani 1 1 d . . . . .
H17A H 1.0937 0.0930 0.4833 0.043 Uiso 1 1 calc R U . . .
H17B H 1.0641 0.0230 0.4345 0.043 Uiso 1 1 calc R U . . .
H17C H 0.9872 0.1224 0.4593 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9792(2) 0.2408(2) 0.11332(16) 0.0220(7) Uani 1 1 d . . . . .
H18A H 0.9216 0.2064 0.1460 0.026 Uiso 1 1 calc R U . . .
H18B H 1.0129 0.1983 0.0741 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9318(3) 0.3424(2) 0.08452(16) 0.0227(7) Uani 1 1 d . . . . .
H19A H 0.8826 0.3295 0.0584 0.027 Uiso 1 1 calc R U . . .
H19B H 0.9897 0.3752 0.0508 0.027 Uiso 1 1 calc R U . . .
C20 C 0.9392(2) 0.5364(2) 0.12530(15) 0.0203(6) Uani 1 1 d . . . . .
C21 C 0.8941(3) 0.6362(2) 0.11744(16) 0.0245(7) Uani 1 1 d . . . . .
H21 H 0.8206 0.6509 0.1212 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9568(3) 0.7140(2) 0.10417(17) 0.0297(8) Uani 1 1 d . . . . .
H22 H 0.9256 0.7814 0.0985 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0636(3) 0.6946(3) 0.09915(17) 0.0323(8) Uani 1 1 d . . . . .
H23 H 1.1056 0.7481 0.0908 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1087(3) 0.5961(3) 0.10647(17) 0.0293(8) Uani 1 1 d . . . . .
H24 H 1.1823 0.5819 0.1026 0.035 Uiso 1 1 calc R U . . .
C25 C 1.0473(3) 0.5182(2) 0.11946(16) 0.0245(7) Uani 1 1 d . . . . .
H25 H 1.0794 0.4510 0.1245 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7433(2) 0.4787(2) 0.11881(16) 0.0223(7) Uani 1 1 d . . . . .
C27 C 0.6429(3) 0.4772(2) 0.16496(18) 0.0260(7) Uani 1 1 d . . . . .
H27 H 0.6356 0.4555 0.2129 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5535(3) 0.5071(3) 0.1415(2) 0.0346(8) Uani 1 1 d . . . . .
H28 H 0.4854 0.5045 0.1732 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5630(3) 0.5406(3) 0.0725(2) 0.0371(9) Uani 1 1 d . . . . .
H29 H 0.5014 0.5614 0.0568 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6622(3) 0.5441(3) 0.0259(2) 0.0367(9) Uani 1 1 d . . . . .
H30 H 0.6687 0.5679 -0.0216 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7516(3) 0.5127(3) 0.04884(17) 0.0293(8) Uani 1 1 d . . . . .
H31 H 0.8195 0.5143 0.0166 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7224(3) 0.2360(3) 0.57710(17) 0.0302(8) Uani 1 1 d . . . . .
H32A H 0.7864 0.2452 0.5896 0.045 Uiso 1 1 calc R U . . .
H32B H 0.6869 0.1833 0.6092 0.045 Uiso 1 1 calc R U . . .
H32C H 0.6747 0.2991 0.5806 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7523(2) 0.2057(2) 0.50268(16) 0.0211(7) Uani 1 1 d . . . . .
C34 C 0.7235(2) 0.1129(2) 0.49439(16) 0.0219(7) Uani 1 1 d . . . . .
H34 H 0.6895 0.0769 0.5366 0.026 Uiso 1 1 calc R U . . .
C35 C 0.7372(2) 0.0652(2) 0.43325(16) 0.0205(7) Uani 1 1 d . . . . .
C36 C 0.6881(3) -0.0312(2) 0.44246(18) 0.0303(8) Uani 1 1 d . . . . .
H36A H 0.6207 -0.0174 0.4302 0.045 Uiso 1 1 calc R U . . .
H36B H 0.6757 -0.0590 0.4913 0.045 Uiso 1 1 calc R U . . .
H36C H 0.7360 -0.0797 0.4119 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7952(2) 0.0497(2) 0.30877(16) 0.0188(6) Uani 1 1 d . . . . .
C38 C 0.7149(2) 0.0708(2) 0.27443(16) 0.0194(6) Uani 1 1 d . . . . .
C39 C 0.7280(3) 0.0279(2) 0.21257(17) 0.0254(7) Uani 1 1 d . . . . .
H39 H 0.6735 0.0413 0.1894 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8187(3) -0.0339(2) 0.18399(17) 0.0286(8) Uani 1 1 d . . . . .
H40 H 0.8271 -0.0618 0.1411 0.034 Uiso 1 1 calc R U . . .
C41 C 0.8970(3) -0.0550(2) 0.21797(18) 0.0285(8) Uani 1 1 d . . . . .
H41 H 0.9590 -0.0982 0.1984 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8873(2) -0.0142(2) 0.28064(17) 0.0231(7) Uani 1 1 d . . . . .
C43 C 0.6159(2) 0.1427(2) 0.30209(17) 0.0227(7) Uani 1 1 d . . . . .
H43 H 0.6175 0.1606 0.3488 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5143(3) 0.0961(3) 0.3123(2) 0.0376(9) Uani 1 1 d . . . . .
H44A H 0.5107 0.0774 0.2672 0.056 Uiso 1 1 calc R U . . .
H44B H 0.4532 0.1449 0.3310 0.056 Uiso 1 1 calc R U . . .
H44C H 0.5136 0.0361 0.3452 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6165(3) 0.2389(2) 0.25413(18) 0.0297(8) Uani 1 1 d . . . . .
H45A H 0.6803 0.2697 0.2504 0.045 Uiso 1 1 calc R U . . .
H45B H 0.5538 0.2856 0.2735 0.045 Uiso 1 1 calc R U . . .
H45C H 0.6158 0.2235 0.2076 0.045 Uiso 1 1 calc R U . . .
C46 C 0.9746(3) -0.0413(3) 0.31696(19) 0.0336(8) Uani 1 1 d . . . . .
H46 H 0.9604 0.0045 0.3551 0.040 Uiso 1 1 calc R U . . .
C47 C 0.9743(3) -0.1488(3) 0.3507(2) 0.0519(11) Uani 1 1 d . . . . .
H47A H 0.9045 -0.1570 0.3827 0.078 Uiso 1 1 calc R U . . .
H47B H 1.0279 -0.1630 0.3767 0.078 Uiso 1 1 calc R U . . .
H47C H 0.9903 -0.1956 0.3142 0.078 Uiso 1 1 calc R U . . .
C48 C 1.0833(3) -0.0272(3) 0.2679(2) 0.0494(11) Uani 1 1 d . . . . .
H48A H 1.1022 -0.0760 0.2326 0.074 Uiso 1 1 calc R U . . .
H48B H 1.1357 -0.0374 0.2948 0.074 Uiso 1 1 calc R U . . .
H48C H 1.0818 0.0410 0.2448 0.074 Uiso 1 1 calc R U . . .
C49 C 0.8190(2) 0.3655(2) 0.45929(17) 0.0216(7) Uani 1 1 d . . . . .
H49A H 0.8852 0.3826 0.4249 0.026 Uiso 1 1 calc R U . . .
H49B H 0.8282 0.3658 0.5067 0.026 Uiso 1 1 calc R U . . .
C50 C 0.7278(2) 0.4459(2) 0.45052(16) 0.0197(6) Uani 1 1 d . . . . .
H50A H 0.7431 0.5114 0.4602 0.024 Uiso 1 1 calc R U . . .
H50B H 0.6624 0.4294 0.4861 0.024 Uiso 1 1 calc R U . . .
C51 C 0.5702(2) 0.4213(2) 0.38237(15) 0.0191(6) Uani 1 1 d . . . . .
C52 C 0.4912(2) 0.4787(2) 0.35628(17) 0.0246(7) Uani 1 1 d . . . . .
H52 H 0.5039 0.5415 0.3306 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3939(3) 0.4441(3) 0.36769(19) 0.0299(8) Uani 1 1 d . . . . .
H53 H 0.3403 0.4840 0.3500 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3741(3) 0.3527(3) 0.40433(18) 0.0294(8) Uani 1 1 d . . . . .
H54 H 0.3073 0.3296 0.4120 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4524(2) 0.2949(3) 0.42979(17) 0.0258(7) Uani 1 1 d . . . . .
H55 H 0.4398 0.2314 0.4545 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5492(2) 0.3293(2) 0.41939(16) 0.0216(7) Uani 1 1 d . . . . .
H56 H 0.6020 0.2895 0.4378 0.026 Uiso 1 1 calc R U . . .
C57 C 0.6741(2) 0.5967(2) 0.34962(16) 0.0201(6) Uani 1 1 d . . . . .
C58 C 0.7289(3) 0.6457(2) 0.28828(17) 0.0250(7) Uani 1 1 d . . . . .
H58 H 0.7801 0.6080 0.2543 0.030 Uiso 1 1 calc R U . . .
C59 C 0.7102(3) 0.7487(3) 0.27588(19) 0.0336(8) Uani 1 1 d . . . . .
H59 H 0.7488 0.7814 0.2337 0.040 Uiso 1 1 calc R U . . .
C60 C 0.6352(3) 0.8041(3) 0.32485(19) 0.0354(9) Uani 1 1 d . . . . .
H60 H 0.6216 0.8748 0.3161 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5802(3) 0.7563(3) 0.38659(19) 0.0329(8) Uani 1 1 d . . . . .
H61 H 0.5290 0.7943 0.4204 0.039 Uiso 1 1 calc R U . . .
C62 C 0.5996(3) 0.6533(2) 0.39921(18) 0.0268(7) Uani 1 1 d . . . . .
H62 H 0.5620 0.6208 0.4418 0.032 Uiso 1 1 calc R U . . .
C63 C 0.4736(3) 0.8351(3) 0.1883(2) 0.0414(9) Uani 1 1 d . . . . .
C64 C 0.5591(3) 0.8463(4) 0.1300(2) 0.0530(12) Uani 1 1 d . . . . .
H64 H 0.6124 0.7912 0.1181 0.064 Uiso 1 1 calc R U . . .
C65 C 0.5675(4) 0.9358(4) 0.0895(3) 0.0646(14) Uani 1 1 d . . . . .
H65 H 0.6258 0.9419 0.0493 0.078 Uiso 1 1 calc R U . . .
C66 C 0.4929(4) 1.0154(4) 0.1066(3) 0.0623(13) Uani 1 1 d . . . . .
H66 H 0.4994 1.0774 0.0788 0.075 Uiso 1 1 calc R U . . .
C67 C 0.4074(4) 1.0065(4) 0.1643(3) 0.0570(12) Uani 1 1 d . . . . .
H67 H 0.3544 1.0620 0.1759 0.068 Uiso 1 1 calc R U . . .
C68 C 0.3992(3) 0.9168(3) 0.2052(2) 0.0464(10) Uani 1 1 d . . . . .
H68 H 0.3412 0.9114 0.2456 0.056 Uiso 1 1 calc R U . . .
C69 C 0.4621(4) 0.7361(4) 0.2310(3) 0.0632(13) Uani 1 1 d . . . . .
H69A H 0.4516 0.7458 0.2804 0.095 Uiso 1 1 calc R U . . .
H69B H 0.5263 0.6894 0.2149 0.095 Uiso 1 1 calc R U . . .
H69C H 0.4011 0.7084 0.2255 0.095 Uiso 1 1 calc R U . . .
C70 C 0.6902(4) 0.1883(4) 1.0106(2) 0.0552(12) Uani 1 1 d . . . . .
C71 C 0.6909(4) 0.1475(4) 0.9494(2) 0.0572(13) Uani 1 1 d . . . . .
H71 H 0.6358 0.1689 0.9273 0.069 Uiso 1 1 calc R U . . .
C72 C 0.7719(4) 0.0765(4) 0.9218(3) 0.0663(14) Uani 1 1 d . . . . .
H72 H 0.7711 0.0480 0.8809 0.080 Uiso 1 1 calc R U . . .
C73 C 0.8561(4) 0.0440(4) 0.9514(3) 0.0706(16) Uani 1 1 d . . . . .
H73 H 0.9133 -0.0034 0.9304 0.085 Uiso 1 1 calc R U . . .
C74 C 0.8525(4) 0.0823(4) 1.0100(3) 0.0670(14) Uani 1 1 d . . . . .
H74 H 0.9077 0.0596 1.0318 0.080 Uiso 1 1 calc R U . . .
C75 C 0.7719(3) 0.1542(3) 1.0412(2) 0.0433(10) Uani 1 1 d . . . . .
H75 H 0.7729 0.1797 1.0832 0.052 Uiso 1 1 calc R U . . .
C76 C 0.6036(5) 0.2635(4) 1.0423(3) 0.0835(18) Uani 1 1 d . . . . .
H76A H 0.5662 0.2369 1.0891 0.125 Uiso 1 1 calc R U . . .
H76B H 0.5543 0.2791 1.0131 0.125 Uiso 1 1 calc R U . . .
H76C H 0.6324 0.3247 1.0459 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Pd1 P1 2.2935(8) . ?
Pd1 P2 2.3032(8) . ?
Pd1 Zn1 2.4879(4) . ?
Pd1 Zn2 2.5081(4) . ?
Zn1 N1 1.983(2) . ?
Zn1 N2 1.998(2) . ?
Zn1 Zn2 2.4903(5) . ?
Zn2 N3 1.985(2) . ?
Zn2 N4 1.991(2) . ?
P1 C20 1.834(3) . ?
P1 C26 1.840(3) . ?
P1 C19 1.873(3) . ?
P2 C51 1.832(3) . ?
P2 C57 1.835(3) . ?
P2 C50 1.869(3) . ?
N1 C2 1.324(4) . ?
N1 C18 1.464(4) . ?
N2 C4 1.331(4) . ?
N2 C6 1.433(4) . ?
N3 C33 1.322(4) . ?
N3 C49 1.462(4) . ?
N4 C35 1.331(4) . ?
N4 C37 1.443(4) . ?
C1 C2 1.510(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.517(4) . ?
C6 C11 1.408(4) . ?
C6 C7 1.409(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.520(4) . ?
C8 C9 1.377(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.389(4) . ?
C11 C15 1.524(4) . ?
C12 C13 1.528(4) . ?
C12 C14 1.530(4) . ?
C15 C16 1.527(4) . ?
C15 C17 1.529(4) . ?
C18 C19 1.539(4) . ?
C20 C25 1.394(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.393(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.384(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.397(4) . ?
C27 C28 1.386(5) . ?
C28 C29 1.376(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.383(5) . ?
C32 C33 1.518(4) . ?
C33 C34 1.407(4) . ?
C34 C35 1.405(4) . ?
C35 C36 1.513(4) . ?
C37 C38 1.403(4) . ?
C37 C42 1.404(4) . ?
C38 C39 1.385(4) . ?
C38 C43 1.521(4) . ?
C39 C40 1.379(5) . ?
C40 C41 1.375(5) . ?
C41 C42 1.395(4) . ?
C42 C46 1.513(4) . ?
C43 C45 1.519(4) . ?
C43 C44 1.527(4) . ?
C46 C48 1.523(5) . ?
C46 C47 1.527(6) . ?
C49 C50 1.537(4) . ?
C51 C56 1.392(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.389(4) . ?
C53 C54 1.380(5) . ?
C54 C55 1.382(5) . ?
C55 C56 1.385(4) . ?
C57 C58 1.384(4) . ?
C57 C62 1.396(4) . ?
C58 C59 1.382(5) . ?
C59 C60 1.384(5) . ?
C60 C61 1.383(5) . ?
C61 C62 1.384(5) . ?
C63 C68 1.372(6) . ?
C63 C64 1.389(6) . ?
C63 C69 1.501(6) . ?
C64 C65 1.373(7) . ?
C65 C66 1.355(7) . ?
C66 C67 1.379(7) . ?
C67 C68 1.379(6) . ?
C70 C75 1.387(6) . ?
C70 C71 1.400(6) . ?
C70 C76 1.466(7) . ?
C71 C72 1.366(7) . ?
C72 C73 1.400(7) . ?
C73 C74 1.322(7) . ?
C74 C75 1.392(7) . ?

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
P1 Pd1 P2 130.23(3) . . ?
P1 Pd1 Zn1 89.36(2) . . ?
P2 Pd1 Zn1 136.25(2) . . ?
P1 Pd1 Zn2 139.57(2) . . ?
P2 Pd1 Zn2 88.90(2) . . ?
Zn1 Pd1 Zn2 59.794(12) . . ?
N1 Zn1 N2 95.13(10) . . ?
N1 Zn1 Pd1 112.38(7) . . ?
N2 Zn1 Pd1 130.01(7) . . ?
N1 Zn1 Zn2 139.39(7) . . ?
N2 Zn1 Zn2 120.45(7) . . ?
Pd1 Zn1 Zn2 60.505(13) . . ?
N3 Zn2 N4 95.30(10) . . ?
N3 Zn2 Zn1 132.56(7) . . ?
N4 Zn2 Zn1 125.89(7) . . ?
N3 Zn2 Pd1 111.17(7) . . ?
N4 Zn2 Pd1 132.75(7) . . ?
Zn1 Zn2 Pd1 59.701(13) . . ?
C20 P1 C26 102.67(14) . . ?
C20 P1 C19 101.11(14) . . ?
C26 P1 C19 99.98(14) . . ?
C20 P1 Pd1 113.31(10) . . ?
C26 P1 Pd1 115.07(11) . . ?
C19 P1 Pd1 121.99(10) . . ?
C51 P2 C57 101.44(14) . . ?
C51 P2 C50 102.17(14) . . ?
C57 P2 C50 100.56(14) . . ?
C51 P2 Pd1 113.40(10) . . ?
C57 P2 Pd1 115.50(10) . . ?
C50 P2 Pd1 121.05(10) . . ?
C2 N1 C18 121.2(3) . . ?
C2 N1 Zn1 124.8(2) . . ?
C18 N1 Zn1 113.81(19) . . ?
C4 N2 C6 120.8(2) . . ?
C4 N2 Zn1 123.1(2) . . ?
C6 N2 Zn1 116.02(18) . . ?
C33 N3 C49 121.3(3) . . ?
C33 N3 Zn2 124.6(2) . . ?
C49 N3 Zn2 114.05(19) . . ?
C35 N4 C37 120.9(2) . . ?
C35 N4 Zn2 123.1(2) . . ?
C37 N4 Zn2 115.74(18) . . ?
N1 C2 C3 122.8(3) . . ?
N1 C2 C1 121.0(3) . . ?
C3 C2 C1 116.2(3) . . ?
C4 C3 C2 130.0(3) . . ?
N2 C4 C3 124.1(3) . . ?
N2 C4 C5 119.8(3) . . ?
C3 C4 C5 116.2(3) . . ?
C11 C6 C7 120.5(3) . . ?
C11 C6 N2 118.7(3) . . ?
C7 C6 N2 120.4(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 122.2(3) . . ?
C9 C8 C7 121.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
C9 C10 C11 121.4(3) . . ?
C10 C11 C6 118.7(3) . . ?
C10 C11 C15 120.4(3) . . ?
C6 C11 C15 120.9(3) . . ?
C7 C12 C13 114.2(3) . . ?
C7 C12 C14 108.8(3) . . ?
C13 C12 C14 110.7(3) . . ?
C11 C15 C16 110.6(3) . . ?
C11 C15 C17 113.6(3) . . ?
C16 C15 C17 109.7(3) . . ?
N1 C18 C19 112.7(2) . . ?
C18 C19 P1 115.4(2) . . ?
C25 C20 C21 118.0(3) . . ?
C25 C20 P1 119.4(2) . . ?
C21 C20 P1 122.3(2) . . ?
C22 C21 C20 120.2(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 119.2(3) . . ?
C25 C24 C23 120.4(3) . . ?
C24 C25 C20 121.3(3) . . ?
C27 C26 C31 118.5(3) . . ?
C27 C26 P1 118.7(2) . . ?
C31 C26 P1 122.8(3) . . ?
C28 C27 C26 120.5(3) . . ?
C29 C28 C27 120.3(3) . . ?
C28 C29 C30 120.1(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C26 120.8(3) . . ?
N3 C33 C34 123.0(3) . . ?
N3 C33 C32 121.1(3) . . ?
C34 C33 C32 116.0(3) . . ?
C35 C34 C33 129.9(3) . . ?
N4 C35 C34 124.1(3) . . ?
N4 C35 C36 119.7(3) . . ?
C34 C35 C36 116.2(3) . . ?
C38 C37 C42 120.2(3) . . ?
C38 C37 N4 119.9(3) . . ?
C42 C37 N4 119.6(3) . . ?
C39 C38 C37 119.1(3) . . ?
C39 C38 C43 119.4(3) . . ?
C37 C38 C43 121.5(3) . . ?
C40 C39 C38 121.2(3) . . ?
C41 C40 C39 119.6(3) . . ?
C40 C41 C42 121.4(3) . . ?
C41 C42 C37 118.5(3) . . ?
C41 C42 C46 119.5(3) . . ?
C37 C42 C46 122.0(3) . . ?
C45 C43 C38 110.2(3) . . ?
C45 C43 C44 110.6(3) . . ?
C38 C43 C44 112.8(3) . . ?
C42 C46 C48 112.5(3) . . ?
C42 C46 C47 111.0(3) . . ?
C48 C46 C47 110.0(3) . . ?
N3 C49 C50 112.7(2) . . ?
C49 C50 P2 115.0(2) . . ?
C56 C51 C52 118.5(3) . . ?
C56 C51 P2 120.1(2) . . ?
C52 C51 P2 121.3(2) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 120.8(3) . . ?
C53 C54 C55 119.4(3) . . ?
C54 C55 C56 120.2(3) . . ?
C55 C56 C51 121.0(3) . . ?
C58 C57 C62 118.8(3) . . ?
C58 C57 P2 118.5(2) . . ?
C62 C57 P2 122.7(2) . . ?
C59 C58 C57 120.8(3) . . ?
C58 C59 C60 120.0(3) . . ?
C61 C60 C59 119.8(3) . . ?
C60 C61 C62 120.1(3) . . ?
C61 C62 C57 120.4(3) . . ?
C68 C63 C64 118.1(4) . . ?
C68 C63 C69 121.0(4) . . ?
C64 C63 C69 120.9(4) . . ?
C65 C64 C63 120.9(4) . . ?
C66 C65 C64 120.1(5) . . ?
C65 C66 C67 120.2(5) . . ?
C66 C67 C68 119.6(4) . . ?
C63 C68 C67 121.0(4) . . ?
C75 C70 C71 118.3(5) . . ?
C75 C70 C76 121.1(5) . . ?
C71 C70 C76 120.5(5) . . ?
C72 C71 C70 119.1(5) . . ?
C71 C72 C73 122.7(5) . . ?
C74 C73 C72 117.0(5) . . ?
C73 C74 C75 123.2(5) . . ?
C70 C75 C74 119.6(4) . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complexe_5a
_database_code_depnum_ccdc_archive 'CCDC 1864007'
_audit_update_record             
;
2018-11-01 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H78 N4 Ni P2 Zn2 [+ solvent]'
_chemical_formula_weight         1130.70

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9465(7)
_cell_length_b                   15.3871(7)
_cell_length_c                   18.6906(9)
_cell_angle_alpha                99.879(2)
_cell_angle_beta                 110.923(2)
_cell_angle_gamma                101.287(2)
_cell_volume                     3544.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9572
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.013
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ' SADABS-2014/5 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            197525
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16519
_reflns_number_gt                13405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+1.9772P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16369
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.76549(2) 0.28503(2) 0.72614(2) 0.02452(6) Uani 1 1 d . . . . .
Zn1 Zn 0.64558(2) 0.29768(2) 0.78572(2) 0.02902(6) Uani 1 1 d . . . . .
Zn2 Zn 0.76178(2) 0.15404(2) 0.77470(2) 0.02849(6) Uani 1 1 d . . . . .
H1 H 0.648(2) 0.2797(17) 0.6882(15) 0.063(7) Uiso 1 1 d . . . . .
H2 H 0.854(2) 0.2601(17) 0.7906(15) 0.057(7) Uiso 1 1 d . . . . .
P1 P 0.75427(4) 0.20792(3) 0.61347(3) 0.02902(10) Uani 1 1 d . . . . .
P2 P 0.84808(4) 0.42998(3) 0.77863(3) 0.02987(10) Uani 1 1 d . . . . .
N1 N 0.82558(12) 0.08885(10) 0.85307(9) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.66684(12) 0.04310(10) 0.68893(9) 0.0318(3) Uani 1 1 d . . . . .
N3 N 0.49822(12) 0.28215(11) 0.77760(9) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.71625(12) 0.38748(11) 0.89113(9) 0.0342(3) Uani 1 1 d . . . . .
C1 C 0.35921(19) 0.3169(2) 0.82025(17) 0.0683(8) Uani 1 1 d . . . . .
H1A H 0.313465 0.296354 0.764651 0.102 Uiso 1 1 calc R U . . .
H1B H 0.349547 0.373652 0.843087 0.102 Uiso 1 1 calc R U . . .
H1C H 0.341441 0.271413 0.846206 0.102 Uiso 1 1 calc R U . . .
C2 C 0.47494(16) 0.33170(15) 0.83101(12) 0.0418(5) Uani 1 1 d . . . . .
C3 C 0.55106(18) 0.39806(16) 0.89920(13) 0.0480(5) Uani 1 1 d . . . . .
H3 H 0.523133 0.430627 0.929702 0.058 Uiso 1 1 calc R U . . .
C4 C 0.66324(17) 0.42310(14) 0.92872(12) 0.0412(5) Uani 1 1 d . . . . .
C5 C 0.7225(2) 0.4946(2) 1.00797(15) 0.0693(8) Uani 1 1 d . . . . .
H5A H 0.759938 0.466692 1.047414 0.104 Uiso 1 1 calc R U . . .
H5B H 0.672292 0.518899 1.023323 0.104 Uiso 1 1 calc R U . . .
H5C H 0.772714 0.543366 1.003357 0.104 Uiso 1 1 calc R U . . .
C6 C 0.41617(14) 0.21514(14) 0.70833(11) 0.0355(4) Uani 1 1 d . . . . .
C7 C 0.37961(16) 0.23959(16) 0.63640(12) 0.0438(5) Uani 1 1 d . . . . .
C8 C 0.30702(18) 0.1711(2) 0.56860(14) 0.0573(6) Uani 1 1 d . . . . .
H8 H 0.281452 0.186048 0.520400 0.069 Uiso 1 1 calc R U . . .
C9 C 0.27233(18) 0.08213(19) 0.57133(15) 0.0602(7) Uani 1 1 d . . . . .
H9 H 0.223984 0.037591 0.525411 0.072 Uiso 1 1 calc R U . . .
C10 C 0.30934(17) 0.05959(17) 0.64186(15) 0.0523(6) Uani 1 1 d . . . . .
H10 H 0.285634 -0.000666 0.643321 0.063 Uiso 1 1 calc R U . . .
C11 C 0.38155(15) 0.12456(15) 0.71148(13) 0.0413(5) Uani 1 1 d . . . . .
C12 C 0.41674(19) 0.33664(19) 0.63133(15) 0.0557(6) Uani 1 1 d . . . . .
H12 H 0.481658 0.368564 0.679334 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4450(3) 0.3405(3) 0.5603(2) 0.0896(11) Uani 1 1 d . . . . .
H13A H 0.493342 0.304101 0.559344 0.134 Uiso 1 1 calc R U . . .
H13B H 0.478321 0.402988 0.564401 0.134 Uiso 1 1 calc R U . . .
H13C H 0.381065 0.316748 0.512299 0.134 Uiso 1 1 calc R U . . .
C14 C 0.3346(3) 0.3886(3) 0.6298(3) 0.1142(15) Uani 1 1 d . . . . .
H14A H 0.268828 0.357383 0.584467 0.171 Uiso 1 1 calc R U . . .
H14B H 0.360483 0.449694 0.626432 0.171 Uiso 1 1 calc R U . . .
H14C H 0.322302 0.391616 0.677397 0.171 Uiso 1 1 calc R U . . .
C15 C 0.42053(19) 0.09599(17) 0.78852(15) 0.0516(5) Uani 1 1 d . . . . .
H15 H 0.468076 0.151100 0.830893 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4841(3) 0.0275(2) 0.7854(2) 0.0824(9) Uani 1 1 d . . . . .
H16A H 0.439746 -0.027025 0.743763 0.124 Uiso 1 1 calc R U . . .
H16B H 0.508286 0.012116 0.835321 0.124 Uiso 1 1 calc R U . . .
H16C H 0.544672 0.053868 0.775251 0.124 Uiso 1 1 calc R U . . .
C17 C 0.3283(3) 0.0577(3) 0.8103(2) 0.1059(14) Uani 1 1 d . . . . .
H17A H 0.284602 0.099133 0.807338 0.159 Uiso 1 1 calc R U . . .
H17B H 0.356302 0.050870 0.863364 0.159 Uiso 1 1 calc R U . . .
H17C H 0.285960 -0.001093 0.773961 0.159 Uiso 1 1 calc R U . . .
C18 C 0.83317(15) 0.41023(15) 0.92545(11) 0.0403(4) Uani 1 1 d . . . . .
H18A H 0.854291 0.353915 0.919249 0.048 Uiso 1 1 calc R U . . .
H18B H 0.859908 0.438908 0.981876 0.048 Uiso 1 1 calc R U . . .
C19 C 0.88463(17) 0.47459(15) 0.88737(12) 0.0436(5) Uani 1 1 d . . . . .
H19A H 0.961658 0.489057 0.914979 0.052 Uiso 1 1 calc R U . . .
H19B H 0.865205 0.531515 0.895622 0.052 Uiso 1 1 calc R U . . .
C20 C 0.77645(16) 0.50984(13) 0.73640(13) 0.0390(4) Uani 1 1 d . . . . .
C21 C 0.6982(2) 0.53207(17) 0.75912(18) 0.0596(6) Uani 1 1 d . . . . .
H21 H 0.687977 0.513005 0.801101 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6349(3) 0.5827(2) 0.7197(2) 0.0844(10) Uani 1 1 d . . . . .
H22 H 0.582169 0.596625 0.735259 0.101 Uiso 1 1 calc R U . . .
C23 C 0.6491(3) 0.6121(2) 0.6585(2) 0.0882(11) Uani 1 1 d . . . . .
H23 H 0.606929 0.646547 0.632833 0.106 Uiso 1 1 calc R U . . .
C24 C 0.7251(3) 0.5908(2) 0.6352(2) 0.0773(9) Uani 1 1 d . . . . .
H24 H 0.734391 0.610236 0.593088 0.093 Uiso 1 1 calc R U . . .
C25 C 0.7893(2) 0.54034(17) 0.67368(16) 0.0564(6) Uani 1 1 d . . . . .
H25 H 0.841542 0.526753 0.657308 0.068 Uiso 1 1 calc R U . . .
C26 C 0.97925(15) 0.47370(13) 0.77669(12) 0.0366(4) Uani 1 1 d . . . . .
C27 C 1.0351(2) 0.56621(16) 0.80143(18) 0.0605(7) Uani 1 1 d . . . . .
H27 H 1.004903 0.609692 0.818848 0.073 Uiso 1 1 calc R U . . .
C28 C 1.1348(2) 0.59459(19) 0.80054(19) 0.0697(8) Uani 1 1 d . . . . .
H28 H 1.170942 0.656829 0.816913 0.084 Uiso 1 1 calc R U . . .
C29 C 1.18059(19) 0.5315(2) 0.77569(17) 0.0630(7) Uani 1 1 d . . . . .
H29 H 1.247737 0.550818 0.775102 0.076 Uiso 1 1 calc R U . . .
C30 C 1.12750(19) 0.43981(19) 0.75162(17) 0.0595(6) Uani 1 1 d . . . . .
H30 H 1.158886 0.396780 0.735113 0.071 Uiso 1 1 calc R U . . .
C31 C 1.02695(17) 0.41114(15) 0.75186(14) 0.0446(5) Uani 1 1 d . . . . .
H31 H 0.991174 0.348802 0.735033 0.053 Uiso 1 1 calc R U . . .
C32 C 0.71895(16) 0.25536(14) 0.52651(11) 0.0370(4) Uani 1 1 d . . . . .
C33 C 0.68611(19) 0.33436(16) 0.53185(14) 0.0484(5) Uani 1 1 d . . . . .
H33 H 0.687122 0.364502 0.579823 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6514(2) 0.3694(2) 0.46590(17) 0.0675(7) Uani 1 1 d . . . . .
H34 H 0.628606 0.422203 0.469817 0.081 Uiso 1 1 calc R U . . .
C35 C 0.6510(3) 0.3257(2) 0.39532(16) 0.0734(8) Uani 1 1 d . . . . .
H35 H 0.627943 0.349029 0.351341 0.088 Uiso 1 1 calc R U . . .
C36 C 0.6844(2) 0.2481(2) 0.38952(15) 0.0684(8) Uani 1 1 d . . . . .
H36 H 0.684666 0.219154 0.341647 0.082 Uiso 1 1 calc R U . . .
C37 C 0.7179(2) 0.21219(18) 0.45414(13) 0.0543(6) Uani 1 1 d . . . . .
H37 H 0.739873 0.158976 0.449353 0.065 Uiso 1 1 calc R U . . .
C38 C 0.87383(16) 0.17453(15) 0.61462(11) 0.0394(4) Uani 1 1 d . . . . .
C39 C 0.94829(19) 0.2273(2) 0.59486(15) 0.0574(6) Uani 1 1 d . . . . .
H39 H 0.933571 0.276432 0.574275 0.069 Uiso 1 1 calc R U . . .
C40 C 1.0451(2) 0.2075(3) 0.60558(18) 0.0781(9) Uani 1 1 d . . . . .
H40 H 1.094437 0.243273 0.592034 0.094 Uiso 1 1 calc R U . . .
C41 C 1.0677(3) 0.1357(3) 0.63589(19) 0.0854(11) Uani 1 1 d . . . . .
H41 H 1.132456 0.122812 0.643154 0.102 Uiso 1 1 calc R U . . .
C42 C 0.9950(3) 0.0824(2) 0.65564(19) 0.0792(9) Uani 1 1 d . . . . .
H42 H 1.010400 0.033338 0.675966 0.095 Uiso 1 1 calc R U . . .
C43 C 0.8987(2) 0.10157(18) 0.64542(14) 0.0554(6) Uani 1 1 d . . . . .
H43 H 0.850044 0.065342 0.659269 0.066 Uiso 1 1 calc R U . . .
C44 C 0.64803(17) 0.09531(14) 0.56705(11) 0.0408(5) Uani 1 1 d . . . . .
H44A H 0.593475 0.100487 0.519469 0.049 Uiso 1 1 calc R U . . .
H44B H 0.679660 0.049007 0.550654 0.049 Uiso 1 1 calc R U . . .
C45 C 0.59390(15) 0.06135(13) 0.61844(11) 0.0375(4) Uani 1 1 d . . . . .
H45A H 0.561532 0.106987 0.634905 0.045 Uiso 1 1 calc R U . . .
H45B H 0.537108 0.005411 0.586958 0.045 Uiso 1 1 calc R U . . .
C46 C 0.66883(15) -0.04139(13) 0.69327(12) 0.0364(4) Uani 1 1 d . . . . .
C47 C 0.5991(2) -0.12319(15) 0.62265(14) 0.0562(6) Uani 1 1 d . . . . .
H47A H 0.525371 -0.130293 0.613296 0.084 Uiso 1 1 calc R U . . .
H47B H 0.617929 -0.177747 0.633553 0.084 Uiso 1 1 calc R U . . .
H47C H 0.610018 -0.113257 0.576462 0.084 Uiso 1 1 calc R U . . .
C48 C 0.73375(17) -0.06116(13) 0.76196(12) 0.0409(5) Uani 1 1 d . . . . .
H48 H 0.729059 -0.123138 0.757435 0.049 Uiso 1 1 calc R U . . .
C49 C 0.80415(16) -0.00244(13) 0.83589(11) 0.0363(4) Uani 1 1 d . . . . .
C50 C 0.8574(2) -0.04774(15) 0.89903(14) 0.0533(6) Uani 1 1 d . . . . .
H50A H 0.932888 -0.018266 0.923656 0.080 Uiso 1 1 calc R U . . .
H50B H 0.844933 -0.111562 0.875109 0.080 Uiso 1 1 calc R U . . .
H50C H 0.828114 -0.042128 0.938379 0.080 Uiso 1 1 calc R U . . .
C51 C 0.90098(15) 0.14345(12) 0.93079(11) 0.0327(4) Uani 1 1 d . . . . .
C52 C 0.86756(17) 0.15927(13) 0.99305(12) 0.0382(4) Uani 1 1 d . . . . .
C53 C 0.94258(19) 0.21462(15) 1.06689(12) 0.0469(5) Uani 1 1 d . . . . .
H53 H 0.922099 0.225214 1.109079 0.056 Uiso 1 1 calc R U . . .
C54 C 1.04642(19) 0.25393(15) 1.07866(13) 0.0493(5) Uani 1 1 d . . . . .
H54 H 1.095501 0.290105 1.128555 0.059 Uiso 1 1 calc R U . . .
C55 C 1.07737(17) 0.23974(14) 1.01693(13) 0.0437(5) Uani 1 1 d . . . . .
H55 H 1.147412 0.267360 1.025294 0.052 Uiso 1 1 calc R U . . .
C56 C 1.00603(16) 0.18470(13) 0.94166(11) 0.0365(4) Uani 1 1 d . . . . .
C57 C 1.04294(16) 0.16783(16) 0.87453(13) 0.0433(5) Uani 1 1 d . . . . .
H57 H 0.978922 0.145748 0.824626 0.052 Uiso 1 1 calc R U . . .
C58 C 1.1127(2) 0.2544(2) 0.87049(17) 0.0650(7) Uani 1 1 d . . . . .
H58A H 1.078164 0.302498 0.871611 0.097 Uiso 1 1 calc R U . . .
H58B H 1.123394 0.242399 0.822193 0.097 Uiso 1 1 calc R U . . .
H58C H 1.180518 0.272950 0.915125 0.097 Uiso 1 1 calc R U . . .
C59 C 1.1000(3) 0.0927(2) 0.8802(2) 0.0801(9) Uani 1 1 d . . . . .
H59A H 1.161900 0.111339 0.929556 0.120 Uiso 1 1 calc R U . . .
H59B H 1.121547 0.082522 0.836856 0.120 Uiso 1 1 calc R U . . .
H59C H 1.052413 0.036954 0.877891 0.120 Uiso 1 1 calc R U . . .
C60 C 0.75186(18) 0.12148(15) 0.98019(13) 0.0446(5) Uani 1 1 d . . . . .
H60 H 0.716818 0.072197 0.930721 0.054 Uiso 1 1 calc R U . . .
C61 C 0.7402(3) 0.0814(2) 1.04699(19) 0.0745(8) Uani 1 1 d . . . . .
H61A H 0.782238 0.038737 1.056471 0.112 Uiso 1 1 calc R U . . .
H61B H 0.666460 0.050115 1.031952 0.112 Uiso 1 1 calc R U . . .
H61C H 0.764595 0.130058 1.094490 0.112 Uiso 1 1 calc R U . . .
C62 C 0.6950(2) 0.1958(2) 0.97055(19) 0.0680(7) Uani 1 1 d . . . . .
H62A H 0.727631 0.244704 1.018572 0.102 Uiso 1 1 calc R U . . .
H62B H 0.621119 0.170558 0.959686 0.102 Uiso 1 1 calc R U . . .
H62C H 0.700348 0.219216 0.927292 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ni1 P2 2.1680(5) . ?
Ni1 P1 2.1683(5) . ?
Ni1 Zn1 2.3362(3) . ?
Ni1 Zn2 2.3472(3) . ?
Ni1 H1 1.51(3) . ?
Ni1 H2 1.55(2) . ?
Zn1 N3 1.9689(15) . ?
Zn1 N4 1.9768(15) . ?
Zn1 Zn2 3.0064(3) . ?
Zn1 H1 1.81(3) . ?
Zn2 N1 1.9662(14) . ?
Zn2 N2 1.9741(15) . ?
Zn2 H2 1.77(2) . ?
P1 C38 1.833(2) . ?
P1 C32 1.8421(19) . ?
P1 C44 1.874(2) . ?
P2 C26 1.837(2) . ?
P2 C20 1.839(2) . ?
P2 C19 1.873(2) . ?
N1 C49 1.333(2) . ?
N1 C51 1.437(2) . ?
N2 C46 1.321(2) . ?
N2 C45 1.460(2) . ?
N3 C2 1.323(3) . ?
N3 C6 1.439(2) . ?
N4 C4 1.318(3) . ?
N4 C18 1.465(2) . ?
C1 C2 1.519(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.399(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.516(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C11 1.402(3) . ?
C6 C7 1.403(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.513(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.366(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C15 1.521(3) . ?
C12 C14 1.515(4) . ?
C12 C13 1.521(4) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.510(4) . ?
C15 C17 1.526(4) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.527(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.384(3) . ?
C20 C25 1.390(3) . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.379(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.381(3) . ?
C32 C37 1.395(3) . ?
C33 C34 1.396(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.382(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.386(3) . ?
C38 C43 1.394(3) . ?
C39 C40 1.395(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.517(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C48 1.404(3) . ?
C46 C47 1.519(3) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.395(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.513(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.402(3) . ?
C51 C56 1.403(3) . ?
C52 C53 1.393(3) . ?
C52 C60 1.519(3) . ?
C53 C54 1.377(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.368(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.396(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.519(3) . ?
C57 C58 1.518(3) . ?
C57 C59 1.524(3) . ?
C57 H57 0.9800 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C62 1.513(3) . ?
C60 C61 1.528(3) . ?
C60 H60 0.9800 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
P2 Ni1 P1 124.02(2) . . ?
P2 Ni1 Zn1 90.503(16) . . ?
P1 Ni1 Zn1 135.212(16) . . ?
P2 Ni1 Zn2 134.251(17) . . ?
P1 Ni1 Zn2 91.319(15) . . ?
Zn1 Ni1 Zn2 79.871(10) . . ?
P2 Ni1 H1 105.5(10) . . ?
P1 Ni1 H1 89.7(10) . . ?
Zn1 Ni1 H1 50.7(10) . . ?
Zn2 Ni1 H1 102.3(10) . . ?
P2 Ni1 H2 90.5(9) . . ?
P1 Ni1 H2 105.6(9) . . ?
Zn1 Ni1 H2 101.1(9) . . ?
Zn2 Ni1 H2 49.0(9) . . ?
H1 Ni1 H2 146.5(13) . . ?
N3 Zn1 N4 96.45(7) . . ?
N3 Zn1 Ni1 150.39(5) . . ?
N4 Zn1 Ni1 111.39(5) . . ?
N3 Zn1 Zn2 128.86(5) . . ?
N4 Zn1 Zn2 111.17(5) . . ?
Ni1 Zn1 Zn2 50.226(8) . . ?
N3 Zn1 H1 110.6(8) . . ?
N4 Zn1 H1 140.3(8) . . ?
Ni1 Zn1 H1 40.4(8) . . ?
Zn2 Zn1 H1 74.0(8) . . ?
N1 Zn2 N2 96.24(6) . . ?
N1 Zn2 Ni1 151.28(5) . . ?
N2 Zn2 Ni1 110.54(4) . . ?
N1 Zn2 Zn1 129.98(5) . . ?
N2 Zn2 Zn1 110.60(5) . . ?
Ni1 Zn2 Zn1 49.904(8) . . ?
N1 Zn2 H2 110.5(8) . . ?
N2 Zn2 H2 140.5(8) . . ?
Ni1 Zn2 H2 41.2(8) . . ?
Zn1 Zn2 H2 74.0(8) . . ?
C38 P1 C32 101.85(9) . . ?
C38 P1 C44 102.18(10) . . ?
C32 P1 C44 97.78(9) . . ?
C38 P1 Ni1 116.11(6) . . ?
C32 P1 Ni1 120.27(7) . . ?
C44 P1 Ni1 115.55(7) . . ?
C26 P2 C20 101.60(9) . . ?
C26 P2 C19 99.10(9) . . ?
C20 P2 C19 102.16(10) . . ?
C26 P2 Ni1 118.44(7) . . ?
C20 P2 Ni1 115.95(7) . . ?
C19 P2 Ni1 116.74(7) . . ?
C49 N1 C51 119.73(15) . . ?
C49 N1 Zn2 122.66(12) . . ?
C51 N1 Zn2 117.57(11) . . ?
C46 N2 C45 121.77(16) . . ?
C46 N2 Zn2 123.65(13) . . ?
C45 N2 Zn2 114.58(12) . . ?
C2 N3 C6 121.62(16) . . ?
C2 N3 Zn1 122.53(13) . . ?
C6 N3 Zn1 115.82(11) . . ?
C4 N4 C18 122.22(17) . . ?
C4 N4 Zn1 123.22(14) . . ?
C18 N4 Zn1 114.55(12) . . ?
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 . . ?
N3 C2 C3 124.20(19) . . ?
N3 C2 C1 119.64(19) . . ?
C3 C2 C1 116.16(19) . . ?
C2 C3 C4 129.96(19) . . ?
C2 C3 H3 115.0 . . ?
C4 C3 H3 115.0 . . ?
N4 C4 C3 123.22(18) . . ?
N4 C4 C5 120.5(2) . . ?
C3 C4 C5 116.2(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 . . ?
C11 C6 C7 120.82(19) . . ?
C11 C6 N3 119.90(18) . . ?
C7 C6 N3 118.98(18) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 120.3(2) . . ?
C6 C7 C12 121.79(19) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C15 119.6(2) . . ?
C6 C11 C15 121.92(19) . . ?
C7 C12 C14 111.6(2) . . ?
C7 C12 C13 112.9(2) . . ?
C14 C12 C13 109.5(3) . . ?
C7 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
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 . . ?
C16 C15 C11 112.0(2) . . ?
C16 C15 C17 110.1(3) . . ?
C11 C15 C17 111.7(2) . . ?
C16 C15 H15 107.6 . . ?
C11 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 113.14(17) . . ?
N4 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N4 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 P2 115.91(13) . . ?
C18 C19 H19A 108.3 . . ?
P2 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
P2 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C20 C25 117.7(2) . . ?
C21 C20 P2 120.86(18) . . ?
C25 C20 P2 120.94(17) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C31 C26 C27 117.87(19) . . ?
C31 C26 P2 118.34(15) . . ?
C27 C26 P2 123.75(17) . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.0(2) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C37 118.52(19) . . ?
C33 C32 P1 118.44(16) . . ?
C37 C32 P1 122.93(17) . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 120.3(2) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C39 C38 C43 118.1(2) . . ?
C39 C38 P1 121.36(18) . . ?
C43 C38 P1 120.01(18) . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.8(3) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C45 C44 P1 116.43(13) . . ?
C45 C44 H44A 108.2 . . ?
P1 C44 H44A 108.2 . . ?
C45 C44 H44B 108.2 . . ?
P1 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
N2 C45 C44 113.35(16) . . ?
N2 C45 H45A 108.9 . . ?
C44 C45 H45A 108.9 . . ?
N2 C45 H45B 108.9 . . ?
C44 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N2 C46 C48 122.91(17) . . ?
N2 C46 C47 120.76(18) . . ?
C48 C46 C47 116.32(18) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C46 130.14(18) . . ?
C49 C48 H48 114.9 . . ?
C46 C48 H48 114.9 . . ?
N1 C49 C48 124.03(17) . . ?
N1 C49 C50 119.67(18) . . ?
C48 C49 C50 116.30(17) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 121.03(18) . . ?
C52 C51 N1 120.00(18) . . ?
C56 C51 N1 118.86(17) . . ?
C53 C52 C51 118.1(2) . . ?
C53 C52 C60 120.34(19) . . ?
C51 C52 C60 121.46(18) . . ?
C54 C53 C52 121.3(2) . . ?
C54 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 121.4(2) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 118.13(19) . . ?
C55 C56 C57 120.48(19) . . ?
C51 C56 C57 121.36(17) . . ?
C58 C57 C56 112.9(2) . . ?
C58 C57 C59 110.7(2) . . ?
C56 C57 C59 110.9(2) . . ?
C58 C57 H57 107.4 . . ?
C56 C57 H57 107.4 . . ?
C59 C57 H57 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C52 109.98(19) . . ?
C62 C60 C61 109.8(2) . . ?
C52 C60 C61 113.1(2) . . ?
C62 C60 H60 107.9 . . ?
C52 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.053



