# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2099545'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H43 N2 P Zn'
_chemical_formula_sum            'C25 H43 N2 P Zn'
_chemical_formula_weight         467.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P Zn'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.8843(11)
_cell_length_b                   10.2159(5)
_cell_length_c                   15.6744(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.562(7)
_cell_angle_gamma                90
_cell_volume                     2604.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    223
_cell_measurement_theta_max      28.9900
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76993
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.237
_diffrn_reflns_theta_min         2.914
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   48.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8077  -19.0000  -60.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   55.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8077  -99.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   15.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8077  -38.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   46.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889   38.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega -105.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.5889 -178.0000   90.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0259551000
_diffrn_orient_matrix_UB_12      -0.0263152000
_diffrn_orient_matrix_UB_13      0.0443944000
_diffrn_orient_matrix_UB_21      0.0204684000
_diffrn_orient_matrix_UB_22      0.0610268000
_diffrn_orient_matrix_UB_23      0.0130882000
_diffrn_orient_matrix_UB_31      -0.0284366000
_diffrn_orient_matrix_UB_32      0.0200389000
_diffrn_orient_matrix_UB_33      0.0182642000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5260
_reflns_number_total             6825
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_collection       
;
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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.6644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C23(H23), C20(H20), C8(H8), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C17(H17), C3(H3)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C25(H25A,H25B,H25C), C24(H24A,H24B,H24C),
 C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C),
  C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.80455(2) 0.33802(2) 0.49825(2) 0.03633(9) Uani 1 1 d . . . . .
H H 0.8129(12) 0.254(2) 0.3973(15) 0.046(6) Uiso 1 1 d . . . . .
P1 P 0.71158(3) 0.19681(5) 0.55776(4) 0.03907(14) Uani 1 1 d . . . . .
N1 N 0.79789(9) 0.53003(16) 0.51301(10) 0.0294(3) Uani 1 1 d . . . . .
N2 N 0.87922(10) 0.30251(18) 0.63231(12) 0.0365(4) Uani 1 1 d . . . . .
C15 C 0.67189(11) 0.60820(19) 0.38380(13) 0.0321(4) Uani 1 1 d . . . . .
C23 C 0.89932(13) 0.6598(2) 0.43199(14) 0.0403(5) Uani 1 1 d . . . . .
H23 H 0.916821 0.628307 0.496478 0.048 Uiso 1 1 calc R . . . .
C20 C 0.61952(12) 0.5437(2) 0.42752(14) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.654051 0.478449 0.472494 0.047 Uiso 1 1 calc R . . . .
C18 C 0.76553(13) 0.7352(2) 0.30478(14) 0.0430(5) Uani 1 1 d . . . . .
H18 H 0.796246 0.778887 0.278210 0.052 Uiso 1 1 calc R . . . .
C1 C 0.82975(13) 0.7365(2) 0.60008(14) 0.0394(5) Uani 1 1 d . . . . .
H1A H 0.854050 0.778198 0.562856 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.857500 0.764777 0.664059 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.772668 0.759755 0.576470 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.63450(13) 0.6750(2) 0.29928(14) 0.0400(5) Uani 1 1 d . . . . .
H16 H 0.577440 0.677358 0.268785 0.048 Uiso 1 1 calc R . . . .
C17 C 0.68102(14) 0.7381(2) 0.25981(14) 0.0458(5) Uani 1 1 d . . . . .
H17 H 0.655277 0.782375 0.203150 0.055 Uiso 1 1 calc R . . . .
C7 C 0.79998(14) 0.1223(2) 0.65562(16) 0.0464(5) Uani 1 1 d . . . . .
H7A H 0.799199 0.148802 0.714671 0.056 Uiso 1 1 calc R . . . .
H7B H 0.795043 0.027729 0.651264 0.056 Uiso 1 1 calc R . . . .
C6 C 0.88212(14) 0.1633(2) 0.65425(18) 0.0470(5) Uani 1 1 d . . . . .
H6A H 0.926750 0.146375 0.714939 0.056 Uiso 1 1 calc R . . . .
H6B H 0.891873 0.112889 0.607433 0.056 Uiso 1 1 calc R . . . .
C5 C 0.94681(15) 0.3555(3) 0.80141(16) 0.0541(6) Uani 1 1 d . . . . .
H5A H 0.908187 0.320171 0.823277 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.972249 0.432025 0.837263 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.988179 0.291176 0.808728 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.92754(14) 0.5594(3) 0.37925(17) 0.0558(6) Uani 1 1 d . . . . .
H25A H 0.904140 0.475568 0.381369 0.084 Uiso 1 1 calc GR . . . .
H25B H 0.986422 0.553218 0.408118 0.084 Uiso 1 1 calc GR . . . .
H25C H 0.909772 0.586420 0.315128 0.084 Uiso 1 1 calc GR . . . .
C8 C 0.64869(14) 0.2641(3) 0.61665(17) 0.0524(6) Uani 1 1 d . . . . .
H8 H 0.597846 0.298005 0.567298 0.063 Uiso 1 1 calc R . . . .
C24 C 0.94127(16) 0.7908(3) 0.43644(18) 0.0599(7) Uani 1 1 d . . . . .
H24A H 0.932446 0.817524 0.374252 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.999190 0.782322 0.474312 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.918653 0.855320 0.463582 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.69251(16) 0.3793(3) 0.67844(18) 0.0581(6) Uani 1 1 d . . . . .
H9A H 0.738342 0.347996 0.732951 0.087 Uiso 1 1 calc GR . . . .
H9B H 0.655062 0.424989 0.697452 0.087 Uiso 1 1 calc GR . . . .
H9C H 0.711845 0.437605 0.643990 0.087 Uiso 1 1 calc GR . . . .
C22 C 0.54518(16) 0.4727(3) 0.35758(19) 0.0653(7) Uani 1 1 d . . . . .
H22A H 0.517994 0.427205 0.390255 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.562307 0.410961 0.323088 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.508014 0.534826 0.314982 0.098 Uiso 1 1 calc GR . . . .
C11 C 0.65441(18) 0.0541(3) 0.49048(19) 0.0675(8) Uani 1 1 d . . . . .
H11 H 0.650461 -0.011648 0.533968 0.081 Uiso 1 1 calc R . . . .
C21 C 0.59377(19) 0.6429(3) 0.4822(2) 0.0696(8) Uani 1 1 d . . . . .
H21A H 0.641794 0.682962 0.529165 0.104 Uiso 1 1 calc GR . . . .
H21B H 0.563128 0.599717 0.511734 0.104 Uiso 1 1 calc GR . . . .
H21C H 0.560102 0.708962 0.440131 0.104 Uiso 1 1 calc GR . . . .
C10 C 0.6238(2) 0.1624(3) 0.6720(2) 0.0853(11) Uani 1 1 d . . . . .
H10A H 0.593746 0.092871 0.630843 0.128 Uiso 1 1 calc GR . . . .
H10B H 0.589746 0.203261 0.698294 0.128 Uiso 1 1 calc GR . . . .
H10C H 0.672166 0.127490 0.721620 0.128 Uiso 1 1 calc GR . . . .
C13 C 0.7032(3) -0.0033(3) 0.4387(2) 0.0927(11) Uani 1 1 d . . . . .
H13A H 0.702541 0.057327 0.391639 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.678556 -0.084348 0.409541 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.758890 -0.018708 0.482611 0.139 Uiso 1 1 calc GR . . . .
C12 C 0.5680(2) 0.0929(4) 0.4213(2) 0.1012(13) Uani 1 1 d . . . . .
H12A H 0.537360 0.123493 0.455148 0.152 Uiso 1 1 calc GR . . . .
H12B H 0.540771 0.018248 0.384066 0.152 Uiso 1 1 calc GR . . . .
H12C H 0.571407 0.161223 0.381019 0.152 Uiso 1 1 calc GR . . . .
C4 C 0.90205(11) 0.3922(2) 0.69811(14) 0.0370(4) Uani 1 1 d . . . . .
C14 C 0.75797(11) 0.60530(18) 0.42865(12) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.88546(11) 0.5267(2) 0.67895(13) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.910358 0.581729 0.730355 0.041 Uiso 1 1 calc R . . . .
C2 C 0.83767(11) 0.59004(19) 0.59516(12) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.80597(12) 0.66871(19) 0.38856(13) 0.0341(4) Uani 1 1 d . . . . .


_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 H 1.86(2) . ?
Zn1 P1 2.6467(6) . ?
Zn1 N1 1.9845(16) . ?
Zn1 N2 1.9993(17) . ?
P1 C7 1.848(2) . ?
P1 C8 1.858(2) . ?
P1 C11 1.841(3) . ?
N1 C14 1.437(2) . ?
N1 C2 1.334(2) . ?
N2 C6 1.459(3) . ?
N2 C4 1.311(3) . ?
C15 C20 1.521(3) . ?
C15 C16 1.390(3) . ?
C15 C14 1.402(3) . ?
C23 H23 0.9800 . ?
C23 C25 1.529(3) . ?
C23 C24 1.522(3) . ?
C23 C19 1.521(3) . ?
C20 H20 0.9800 . ?
C20 C22 1.511(3) . ?
C20 C21 1.517(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.377(3) . ?
C18 C19 1.385(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.536(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.525(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.518(4) . ?
C8 C10 1.534(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C13 1.532(5) . ?
C11 C12 1.526(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 C3 1.412(3) . ?
C14 C19 1.414(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.393(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
P1 Zn1 H 109.5(7) . . ?
N1 Zn1 H 125.7(7) . . ?
N1 Zn1 P1 114.88(4) . . ?
N1 Zn1 N2 95.92(7) . . ?
N2 Zn1 H 123.8(7) . . ?
N2 Zn1 P1 76.92(5) . . ?
C7 P1 Zn1 94.07(7) . . ?
C7 P1 C8 103.04(11) . . ?
C8 P1 Zn1 124.89(8) . . ?
C11 P1 Zn1 120.70(10) . . ?
C11 P1 C7 103.24(12) . . ?
C11 P1 C8 105.73(13) . . ?
C14 N1 Zn1 116.91(11) . . ?
C2 N1 Zn1 122.22(13) . . ?
C2 N1 C14 120.27(16) . . ?
C6 N2 Zn1 111.55(14) . . ?
C4 N2 Zn1 123.61(14) . . ?
C4 N2 C6 121.76(18) . . ?
C16 C15 C20 119.99(17) . . ?
C16 C15 C14 118.77(17) . . ?
C14 C15 C20 121.21(17) . . ?
C25 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C24 C23 C25 110.35(19) . . ?
C19 C23 H23 107.6 . . ?
C19 C23 C25 110.22(18) . . ?
C19 C23 C24 113.4(2) . . ?
C15 C20 H20 107.3 . . ?
C22 C20 C15 113.69(17) . . ?
C22 C20 H20 107.3 . . ?
C22 C20 C21 110.4(2) . . ?
C21 C20 C15 110.66(19) . . ?
C21 C20 H20 107.3 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.71(18) . . ?
C19 C18 H18 119.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.94(19) . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.75(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
P1 C7 H7A 109.3 . . ?
P1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 P1 111.66(15) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
N2 C6 C7 109.20(17) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C8 H8 107.1 . . ?
C9 C8 P1 110.18(15) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C10 111.0(2) . . ?
C10 C8 P1 114.1(2) . . ?
C10 C8 H8 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C11 H11 109.1 . . ?
C13 C11 P1 107.7(2) . . ?
C13 C11 H11 109.1 . . ?
C12 C11 P1 111.0(2) . . ?
C12 C11 H11 109.1 . . ?
C12 C11 C13 110.7(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C4 C5 121.2(2) . . ?
N2 C4 C3 122.92(18) . . ?
C3 C4 C5 115.9(2) . . ?
C15 C14 N1 119.66(15) . . ?
C15 C14 C19 120.69(17) . . ?
C19 C14 N1 119.52(16) . . ?
C4 C3 H3 114.9 . . ?
C2 C3 C4 130.15(19) . . ?
C2 C3 H3 114.9 . . ?
N1 C2 C1 118.80(16) . . ?
N1 C2 C3 124.67(18) . . ?
C3 C2 C1 116.51(17) . . ?
C18 C19 C23 119.80(17) . . ?
C18 C19 C14 118.13(18) . . ?
C14 C19 C23 121.99(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2099550'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H43 N2 Ni O2 P Zn'
_chemical_formula_sum            'C27 H43 N2 Ni O2 P Zn'
_chemical_formula_weight         582.68
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3843(8)
_cell_length_b                   8.4994(8)
_cell_length_c                   22.612(2)
_cell_angle_alpha                95.649(3)
_cell_angle_beta                 90.677(3)
_cell_angle_gamma                113.428(3)
_cell_volume                     1469.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1699 before and 0.0962 after correction.
The Ratio of minimum to maximum transmission is 0.7076.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.633
_diffrn_reflns_theta_min         2.628
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5387
_reflns_number_total             6735
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1489P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C20(H20), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30941(5) 0.56200(5) 0.24873(2) 0.02116(17) Uani 1 1 d . . . . .
H H 0.466(9) 0.756(8) 0.269(3) 0.09(2) Uiso 1 1 d . . . . .
Ni1 Ni 0.48665(6) 0.69101(6) 0.34062(2) 0.02452(17) Uani 1 1 d . . . . .
P1 P 0.25160(12) 0.67331(12) 0.38840(4) 0.0223(2) Uani 1 1 d . . . . .
O1 O 0.7577(4) 1.0178(4) 0.39115(16) 0.0540(9) Uani 1 1 d . . . . .
O2 O 0.5732(5) 0.3914(5) 0.3422(2) 0.0664(11) Uani 1 1 d . . . . .
N1 N 0.3065(4) 0.5242(4) 0.16254(14) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.0891(4) 0.3718(4) 0.26153(14) 0.0252(7) Uani 1 1 d . . . . .
C1 C 0.1904(6) 0.3562(6) 0.06493(17) 0.0341(9) Uani 1 1 d . . . . .
H1A H 0.175922 0.450172 0.046837 0.051 Uiso 1 1 calc R U . . .
H1B H 0.096695 0.245985 0.049458 0.051 Uiso 1 1 calc R U . . .
H1C H 0.303062 0.353885 0.055187 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1833(4) 0.3848(5) 0.13198(16) 0.0221(7) Uani 1 1 d . . . . .
C3 C 0.0467(5) 0.2601(5) 0.15792(18) 0.0268(8) Uani 1 1 d . . . . .
H3 H -0.028607 0.166096 0.130970 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0030(5) 0.2523(4) 0.21847(18) 0.0249(8) Uani 1 1 d . . . . .
C5 C -0.1563(6) 0.0939(5) 0.2302(2) 0.0390(10) Uani 1 1 d . . . . .
H5A H -0.124183 0.032543 0.259532 0.058 Uiso 1 1 calc R U . . .
H5B H -0.200318 0.017358 0.192998 0.058 Uiso 1 1 calc R U . . .
H5C H -0.246869 0.129784 0.245542 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0319(6) 0.3528(5) 0.32297(19) 0.0402(11) Uani 1 1 d . . . . .
H6A H 0.108083 0.312960 0.345476 0.048 Uiso 1 1 calc R U . . .
H6B H -0.088335 0.263412 0.321750 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0367(5) 0.5207(5) 0.3555(2) 0.0345(9) Uani 1 1 d . . . . .
H7A H -0.045972 0.491987 0.387624 0.041 Uiso 1 1 calc R U . . .
H7B H -0.005195 0.579483 0.327161 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2449(6) 0.6133(5) 0.46525(18) 0.0327(9) Uani 1 1 d . . . . .
H8 H 0.135807 0.614142 0.482403 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3996(6) 0.7452(6) 0.5042(2) 0.0461(12) Uani 1 1 d . . . . .
H9A H 0.508320 0.749601 0.487393 0.069 Uiso 1 1 calc R U . . .
H9B H 0.393875 0.711415 0.544557 0.069 Uiso 1 1 calc R U . . .
H9C H 0.395796 0.859300 0.505539 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2409(7) 0.4319(6) 0.4661(2) 0.0468(12) Uani 1 1 d . . . . .
H10A H 0.131306 0.346749 0.446606 0.070 Uiso 1 1 calc R U . . .
H10B H 0.249830 0.409017 0.507357 0.070 Uiso 1 1 calc R U . . .
H10C H 0.338916 0.423699 0.444783 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2270(6) 0.8819(5) 0.3987(2) 0.0348(9) Uani 1 1 d . . . . .
H11 H 0.336793 0.967635 0.420116 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0772(7) 0.8836(7) 0.4369(3) 0.0552(14) Uani 1 1 d . . . . .
H12A H -0.032914 0.794235 0.419438 0.083 Uiso 1 1 calc R U . . .
H12B H 0.071448 0.996830 0.438298 0.083 Uiso 1 1 calc R U . . .
H12C H 0.097672 0.860893 0.477346 0.083 Uiso 1 1 calc R U . . .
C13 C 0.2159(8) 0.9468(7) 0.3386(2) 0.0553(14) Uani 1 1 d . . . . .
H13A H 0.313264 0.946093 0.315174 0.083 Uiso 1 1 calc R U . . .
H13B H 0.221514 1.064680 0.345134 0.083 Uiso 1 1 calc R U . . .
H13C H 0.105706 0.871274 0.316948 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4448(4) 0.6382(4) 0.12971(14) 0.0182(7) Uani 1 1 d . . . . .
C15 C 0.4250(5) 0.7739(4) 0.10474(16) 0.0228(7) Uani 1 1 d . . . . .
C16 C 0.5595(5) 0.8797(5) 0.07331(17) 0.0266(8) Uani 1 1 d . . . . .
H16 H 0.546203 0.970531 0.055314 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7134(5) 0.8556(5) 0.06763(17) 0.0270(8) Uani 1 1 d . . . . .
H17 H 0.804124 0.928231 0.045662 0.032 Uiso 1 1 calc R U . . .
C18 C 0.7323(5) 0.7245(5) 0.09439(18) 0.0290(8) Uani 1 1 d . . . . .
H18 H 0.838329 0.709279 0.091232 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6011(5) 0.6144(5) 0.12570(17) 0.0245(8) Uani 1 1 d . . . . .
C20 C 0.2607(5) 0.8076(5) 0.11211(18) 0.0297(8) Uani 1 1 d . . . . .
H20 H 0.162469 0.694910 0.116662 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2792(7) 0.9287(7) 0.1685(2) 0.0524(13) Uani 1 1 d . . . . .
H21A H 0.298626 0.876258 0.203121 0.079 Uiso 1 1 calc R U . . .
H21B H 0.172523 0.949077 0.172700 0.079 Uiso 1 1 calc R U . . .
H21C H 0.378221 1.038638 0.166056 0.079 Uiso 1 1 calc R U . . .
C22 C 0.2127(6) 0.8801(7) 0.0581(2) 0.0472(12) Uani 1 1 d . . . . .
H22A H 0.301100 0.996126 0.055015 0.071 Uiso 1 1 calc R U . . .
H22B H 0.099001 0.885596 0.062995 0.071 Uiso 1 1 calc R U . . .
H22C H 0.207387 0.804618 0.021731 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6306(5) 0.4715(5) 0.1534(2) 0.0369(10) Uani 1 1 d . . . . .
H23 H 0.520179 0.400093 0.171288 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7748(7) 0.5469(7) 0.2036(2) 0.0497(12) Uani 1 1 d . . . . .
H24C H 0.747903 0.626225 0.232128 0.075 Uiso 1 1 calc R U . . .
H24A H 0.886665 0.609373 0.186699 0.075 Uiso 1 1 calc R U . . .
H24B H 0.781620 0.452973 0.223992 0.075 Uiso 1 1 calc R U . . .
C25 C 0.6730(7) 0.3530(6) 0.1065(3) 0.0529(13) Uani 1 1 d . . . . .
H25A H 0.580072 0.306819 0.074905 0.079 Uiso 1 1 calc R U . . .
H25B H 0.682359 0.257491 0.125194 0.079 Uiso 1 1 calc R U . . .
H25C H 0.783657 0.418781 0.089480 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6543(5) 0.8899(6) 0.37062(19) 0.0353(10) Uani 1 1 d . . . . .
C27 C 0.5353(5) 0.5075(6) 0.34104(19) 0.0360(9) Uani 1 1 d . . . . .


_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 H 1.67(7) . ?
Zn1 Ni1 2.4312(6) . ?
Zn1 N1 1.942(3) . ?
Zn1 N2 1.959(3) . ?
Ni1 H 1.79(7) . ?
Ni1 P1 2.2182(10) . ?
Ni1 C26 1.777(4) . ?
Ni1 C27 1.763(4) . ?
P1 C7 1.845(4) . ?
P1 C8 1.854(4) . ?
P1 C11 1.858(4) . ?
O1 C26 1.136(5) . ?
O2 C27 1.153(5) . ?
N1 C2 1.340(5) . ?
N1 C14 1.450(4) . ?
N2 C4 1.306(5) . ?
N2 C6 1.478(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(5) . ?
C2 C3 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(6) . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.528(6) . ?
C8 C10 1.531(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.537(6) . ?
C11 C13 1.532(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.398(5) . ?
C14 C19 1.406(5) . ?
C15 C16 1.388(5) . ?
C15 C20 1.522(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C19 C23 1.521(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.524(6) . ?
C20 C22 1.540(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.540(7) . ?
C23 C25 1.532(7) . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
Ni1 Zn1 H 47(2) . . ?
N1 Zn1 H 107(2) . . ?
N1 Zn1 Ni1 146.27(9) . . ?
N1 Zn1 N2 98.99(13) . . ?
N2 Zn1 H 152(2) . . ?
N2 Zn1 Ni1 112.41(9) . . ?
Zn1 Ni1 H 43(2) . . ?
P1 Ni1 Zn1 90.46(3) . . ?
P1 Ni1 H 107(2) . . ?
C26 Ni1 Zn1 139.31(14) . . ?
C26 Ni1 H 96(2) . . ?
C26 Ni1 P1 105.52(14) . . ?
C27 Ni1 Zn1 89.56(14) . . ?
C27 Ni1 H 116(2) . . ?
C27 Ni1 P1 114.08(14) . . ?
C27 Ni1 C26 115.7(2) . . ?
C7 P1 Ni1 118.47(14) . . ?
C7 P1 C8 101.9(2) . . ?
C7 P1 C11 103.1(2) . . ?
C8 P1 Ni1 115.70(14) . . ?
C8 P1 C11 103.06(19) . . ?
C11 P1 Ni1 112.71(14) . . ?
C2 N1 Zn1 120.9(2) . . ?
C2 N1 C14 117.9(3) . . ?
C14 N1 Zn1 121.1(2) . . ?
C4 N2 Zn1 121.5(3) . . ?
C4 N2 C6 119.5(3) . . ?
C6 N2 Zn1 118.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.2(3) . . ?
N1 C2 C3 124.2(3) . . ?
C3 C2 C1 116.6(3) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 130.0(3) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 123.7(3) . . ?
N2 C4 C5 121.3(4) . . ?
C3 C4 C5 115.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
N2 C6 C7 112.6(3) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
P1 C7 H7A 108.4 . . ?
P1 C7 H7B 108.4 . . ?
C6 C7 P1 115.5(3) . . ?
C6 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
P1 C8 H8 108.0 . . ?
C9 C8 P1 110.7(3) . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C10 110.4(4) . . ?
C10 C8 P1 111.6(3) . . ?
C10 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 106.3 . . ?
C12 C11 P1 115.4(3) . . ?
C12 C11 H11 106.3 . . ?
C13 C11 P1 110.9(3) . . ?
C13 C11 H11 106.3 . . ?
C13 C11 C12 110.8(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 120.3(3) . . ?
C15 C14 C19 120.8(3) . . ?
C19 C14 N1 118.9(3) . . ?
C14 C15 C20 121.2(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C20 120.1(3) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C23 122.8(3) . . ?
C18 C19 C14 118.4(3) . . ?
C18 C19 C23 118.9(3) . . ?
C15 C20 H20 107.7 . . ?
C15 C20 C21 110.4(3) . . ?
C15 C20 C22 113.0(3) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C22 110.1(4) . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 107.8 . . ?
C19 C23 C24 110.9(4) . . ?
C19 C23 C25 111.5(4) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C25 C23 C24 110.8(4) . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 Ni1 177.7(4) . . ?
O2 C27 Ni1 177.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C1 -177.4(3) . . . . ?
Zn1 N1 C2 C3 1.9(5) . . . . ?
Zn1 N1 C14 C15 -96.2(3) . . . . ?
Zn1 N1 C14 C19 81.1(3) . . . . ?
Zn1 N2 C4 C3 -8.5(5) . . . . ?
Zn1 N2 C4 C5 172.7(3) . . . . ?
Zn1 N2 C6 C7 50.3(5) . . . . ?
Ni1 P1 C7 C6 35.2(4) . . . . ?
Ni1 P1 C8 C9 59.8(3) . . . . ?
Ni1 P1 C8 C10 -63.5(3) . . . . ?
Ni1 P1 C11 C12 -174.1(3) . . . . ?
Ni1 P1 C11 C13 58.8(4) . . . . ?
N1 C2 C3 C4 2.2(6) . . . . ?
N1 C14 C15 C16 -179.6(3) . . . . ?
N1 C14 C15 C20 1.1(5) . . . . ?
N1 C14 C19 C18 -179.8(3) . . . . ?
N1 C14 C19 C23 1.2(5) . . . . ?
N2 C6 C7 P1 -81.9(5) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C2 N1 C14 C15 88.5(4) . . . . ?
C2 N1 C14 C19 -94.2(4) . . . . ?
C2 C3 C4 N2 1.6(6) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
C4 N2 C6 C7 -137.2(4) . . . . ?
C6 N2 C4 C3 179.2(4) . . . . ?
C6 N2 C4 C5 0.4(6) . . . . ?
C7 P1 C8 C9 -170.3(3) . . . . ?
C7 P1 C8 C10 66.4(4) . . . . ?
C7 P1 C11 C12 57.0(4) . . . . ?
C7 P1 C11 C13 -70.1(4) . . . . ?
C8 P1 C7 C6 -93.0(4) . . . . ?
C8 P1 C11 C12 -48.7(4) . . . . ?
C8 P1 C11 C13 -175.8(4) . . . . ?
C11 P1 C7 C6 160.4(3) . . . . ?
C11 P1 C8 C9 -63.7(4) . . . . ?
C11 P1 C8 C10 173.0(3) . . . . ?
C14 N1 C2 C1 -2.1(5) . . . . ?
C14 N1 C2 C3 177.2(3) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
C14 C15 C20 C21 89.0(4) . . . . ?
C14 C15 C20 C22 -147.3(4) . . . . ?
C14 C19 C23 C24 -114.6(4) . . . . ?
C14 C19 C23 C25 121.4(4) . . . . ?
C15 C14 C19 C18 -2.5(5) . . . . ?
C15 C14 C19 C23 178.5(4) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C15 C20 C21 -90.3(4) . . . . ?
C16 C15 C20 C22 33.4(5) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C17 C18 C19 C23 179.3(4) . . . . ?
C18 C19 C23 C24 66.4(5) . . . . ?
C18 C19 C23 C25 -57.5(5) . . . . ?
C19 C14 C15 C16 3.1(5) . . . . ?
C19 C14 C15 C20 -176.2(3) . . . . ?
C20 C15 C16 C17 177.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2099549'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 N2 Ni O P2 Zn'
_chemical_formula_sum            'C50 H54 N2 Ni O P2 Zn'
_chemical_formula_weight         884.97
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.6425(15)
_cell_length_b                   15.4043(13)
_cell_length_c                   16.9677(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.062(2)
_cell_angle_gamma                90
_cell_volume                     4483.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1789 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.8396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54079
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6223
_reflns_number_total             10276
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.5129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C50(H50), C13(H13), C19(H19), C3(H3), C15(H15), C46(H46), C44(H44),
 C38(H38), C40(H40), C12(H12), C24(H24), C35(H35), C22(H22), C9(H9), C48(H48),
 C18(H18), C49(H49), C16(H16), C47(H47), C36(H36), C17(H17), C23(H23), C11(H11),
  C43(H43), C37(H37), C10(H10), C41(H41), C42(H42)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C),
 C31(H31A,H31B,H31C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.85550(2) 0.38197(2) 0.39278(2) 0.02523(10) Uani 1 1 d . . . . .
Ni1 Ni 0.72877(2) 0.43949(2) 0.33572(2) 0.02215(11) Uani 1 1 d . . . . .
P2 P 0.64402(4) 0.46678(5) 0.20679(5) 0.02374(18) Uani 1 1 d . . . . .
P1 P 0.75623(5) 0.55062(5) 0.42241(5) 0.02325(18) Uani 1 1 d . . . . .
N2 N 0.91840(14) 0.41141(16) 0.51214(15) 0.0261(6) Uani 1 1 d . . . . .
N1 N 0.91648(14) 0.28455(17) 0.37756(16) 0.0285(6) Uani 1 1 d . . . . .
O1 O 0.67560(17) 0.29308(17) 0.40412(17) 0.0590(8) Uani 1 1 d . . . . .
C33 C 0.59575(17) 0.3711(2) 0.14452(18) 0.0269(7) Uani 1 1 d . . . . .
C7 C 0.86137(17) 0.5618(2) 0.49073(19) 0.0280(7) Uani 1 1 d . . . . .
H7A H 0.889728 0.569527 0.452612 0.034 Uiso 1 1 calc R . . . .
H7B H 0.868334 0.615793 0.524573 0.034 Uiso 1 1 calc R . . . .
C45 C 0.68051(17) 0.5219(2) 0.13411(18) 0.0253(7) Uani 1 1 d . . . . .
C14 C 0.73518(18) 0.66130(19) 0.37956(18) 0.0249(7) Uani 1 1 d . . . . .
C20 C 0.88895(17) 0.2461(2) 0.2937(2) 0.0306(8) Uani 1 1 d . . . . .
C8 C 0.71075(18) 0.5594(2) 0.50072(18) 0.0269(7) Uani 1 1 d . . . . .
C34 C 0.51591(18) 0.3640(2) 0.10114(19) 0.0320(8) Uani 1 1 d . . . . .
H34 H 0.483109 0.410637 0.102660 0.038 Uiso 1 1 calc R . . . .
C39 C 0.56235(17) 0.5351(2) 0.20210(18) 0.0287(7) Uani 1 1 d . . . . .
C6 C 0.9004(2) 0.4880(2) 0.55272(19) 0.0331(8) Uani 1 1 d . . . . .
H6A H 0.949462 0.510010 0.597279 0.040 Uiso 1 1 calc R . . . .
H6B H 0.865823 0.470168 0.581598 0.040 Uiso 1 1 calc R . . . .
C50 C 0.65727(19) 0.5023(2) 0.0481(2) 0.0344(8) Uani 1 1 d . . . . .
H50 H 0.619897 0.457773 0.023316 0.041 Uiso 1 1 calc R . . . .
C13 C 0.65516(18) 0.4994(2) 0.50083(19) 0.0305(7) Uani 1 1 d . . . . .
H13 H 0.644559 0.450156 0.464255 0.037 Uiso 1 1 calc R . . . .
C19 C 0.66105(19) 0.6957(2) 0.3549(2) 0.0341(8) Uani 1 1 d . . . . .
H19 H 0.620751 0.661529 0.360148 0.041 Uiso 1 1 calc R . . . .
C2 C 0.97611(18) 0.2531(2) 0.4441(2) 0.0330(8) Uani 1 1 d . . . . .
C4 C 0.97274(18) 0.3572(2) 0.5600(2) 0.0292(7) Uani 1 1 d . . . . .
C3 C 0.99813(17) 0.2838(2) 0.5279(2) 0.0329(8) Uani 1 1 d . . . . .
H3 H 1.036469 0.249635 0.570327 0.039 Uiso 1 1 calc R . . . .
C15 C 0.79216(19) 0.7124(2) 0.36789(19) 0.0326(8) Uani 1 1 d . . . . .
H15 H 0.843055 0.689598 0.382174 0.039 Uiso 1 1 calc R . . . .
C46 C 0.7353(2) 0.5870(2) 0.1681(2) 0.0375(8) Uani 1 1 d . . . . .
H46 H 0.752229 0.601186 0.227078 0.045 Uiso 1 1 calc R . . . .
C25 C 0.89428(19) 0.2937(2) 0.2256(2) 0.0365(8) Uani 1 1 d . . . . .
C44 C 0.52818(18) 0.5179(2) 0.2603(2) 0.0365(8) Uani 1 1 d . . . . .
H44 H 0.544943 0.469094 0.297212 0.044 Uiso 1 1 calc R . . . .
C32 C 0.69874(19) 0.3497(2) 0.3757(2) 0.0317(8) Uani 1 1 d . . . . .
C38 C 0.6421(2) 0.3020(2) 0.1416(2) 0.0391(9) Uani 1 1 d . . . . .
H38 H 0.696988 0.305380 0.171882 0.047 Uiso 1 1 calc R . . . .
C5 C 1.01438(19) 0.3733(2) 0.65555(19) 0.0393(9) Uani 1 1 d . . . . .
H5A H 1.046918 0.425316 0.665072 0.059 Uiso 1 1 calc GR . . . .
H5B H 1.047287 0.323162 0.682388 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.975791 0.381625 0.680852 0.059 Uiso 1 1 calc GR . . . .
C21 C 0.84842(18) 0.1666(2) 0.2782(2) 0.0383(9) Uani 1 1 d . . . . .
C40 C 0.53526(19) 0.6053(2) 0.1475(2) 0.0380(9) Uani 1 1 d . . . . .
H40 H 0.556413 0.617139 0.106030 0.046 Uiso 1 1 calc R . . . .
C12 C 0.6149(2) 0.5105(2) 0.5539(2) 0.0380(8) Uani 1 1 d . . . . .
H12 H 0.577172 0.468823 0.553472 0.046 Uiso 1 1 calc R . . . .
C24 C 0.8570(2) 0.2618(3) 0.1426(2) 0.0454(10) Uani 1 1 d . . . . .
H24 H 0.859546 0.293828 0.095940 0.055 Uiso 1 1 calc R . . . .
C35 C 0.4833(2) 0.2894(2) 0.0554(2) 0.0412(9) Uani 1 1 d . . . . .
H35 H 0.428333 0.285173 0.026149 0.049 Uiso 1 1 calc R . . . .
C22 C 0.8134(2) 0.1371(2) 0.1945(3) 0.0456(10) Uani 1 1 d . . . . .
H22 H 0.786695 0.083085 0.183417 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7252(2) 0.6301(2) 0.5556(2) 0.0439(9) Uani 1 1 d . . . . .
H9 H 0.763493 0.671462 0.557026 0.053 Uiso 1 1 calc R . . . .
C48 C 0.7422(2) 0.6112(2) 0.0320(2) 0.0413(9) Uani 1 1 d . . . . .
H48 H 0.763289 0.641377 -0.002938 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6447(2) 0.7792(2) 0.3225(2) 0.0435(9) Uani 1 1 d . . . . .
H18 H 0.593351 0.801565 0.306069 0.052 Uiso 1 1 calc R . . . .
C49 C 0.6883(2) 0.5473(2) -0.0024(2) 0.0418(9) Uani 1 1 d . . . . .
H49 H 0.671661 0.533442 -0.061479 0.050 Uiso 1 1 calc R . . . .
C16 C 0.7753(2) 0.7964(2) 0.3356(2) 0.0415(9) Uani 1 1 d . . . . .
H16 H 0.814830 0.830397 0.328509 0.050 Uiso 1 1 calc R . . . .
C47 C 0.7661(2) 0.6318(2) 0.1173(2) 0.0443(9) Uani 1 1 d . . . . .
H47 H 0.803410 0.676530 0.141517 0.053 Uiso 1 1 calc R . . . .
C26 C 0.8386(2) 0.1142(2) 0.3491(3) 0.0476(10) Uani 1 1 d . . . . .
H26 H 0.870139 0.142723 0.404950 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5292(2) 0.2225(2) 0.0522(2) 0.0459(10) Uani 1 1 d . . . . .
H36 H 0.506431 0.171709 0.020612 0.055 Uiso 1 1 calc R . . . .
C17 C 0.7020(2) 0.8304(2) 0.3139(2) 0.0432(9) Uani 1 1 d . . . . .
H17 H 0.690822 0.888281 0.293329 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9412(2) 0.3771(2) 0.2408(2) 0.0435(9) Uani 1 1 d . . . . .
H29 H 0.939126 0.404949 0.293118 0.052 Uiso 1 1 calc R . . . .
C23 C 0.8165(2) 0.1847(3) 0.1272(3) 0.0526(11) Uani 1 1 d . . . . .
H23 H 0.790723 0.164249 0.070129 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6294(2) 0.5815(2) 0.6068(2) 0.0436(9) Uani 1 1 d . . . . .
H11 H 0.601267 0.589297 0.642398 0.052 Uiso 1 1 calc R . . . .
C43 C 0.4703(2) 0.5710(3) 0.2650(2) 0.0482(10) Uani 1 1 d . . . . .
H43 H 0.447429 0.558376 0.304815 0.058 Uiso 1 1 calc R . . . .
C37 C 0.6094(2) 0.2281(3) 0.0950(2) 0.0510(10) Uani 1 1 d . . . . .
H37 H 0.641710 0.181438 0.092357 0.061 Uiso 1 1 calc R . . . .
C1 C 1.0252(2) 0.1801(2) 0.4317(2) 0.0474(10) Uani 1 1 d . . . . .
H1A H 1.018649 0.128020 0.461296 0.071 Uiso 1 1 calc GR . . . .
H1B H 1.080155 0.197451 0.455266 0.071 Uiso 1 1 calc GR . . . .
H1C H 1.008467 0.167785 0.370390 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.6850(2) 0.6415(3) 0.6081(2) 0.0509(11) Uani 1 1 d . . . . .
H10 H 0.695501 0.690394 0.645071 0.061 Uiso 1 1 calc R . . . .
C41 C 0.4775(2) 0.6585(3) 0.1531(2) 0.0504(10) Uani 1 1 d . . . . .
H41 H 0.459610 0.706838 0.115775 0.060 Uiso 1 1 calc R . . . .
C42 C 0.4458(2) 0.6416(3) 0.2124(2) 0.0504(10) Uani 1 1 d . . . . .
H42 H 0.407019 0.678996 0.216799 0.060 Uiso 1 1 calc R . . . .
C30 C 1.0265(2) 0.3570(3) 0.2605(3) 0.0616(12) Uani 1 1 d . . . . .
H30A H 1.046610 0.317104 0.309321 0.092 Uiso 1 1 calc GR . . . .
H30B H 1.056828 0.410881 0.274467 0.092 Uiso 1 1 calc GR . . . .
H30C H 1.031023 0.329901 0.210350 0.092 Uiso 1 1 calc GR . . . .
C27 C 0.7532(3) 0.1147(3) 0.3383(3) 0.0760(15) Uani 1 1 d . . . . .
H27A H 0.734068 0.174569 0.331571 0.114 Uiso 1 1 calc GR . . . .
H27B H 0.748848 0.088782 0.388988 0.114 Uiso 1 1 calc GR . . . .
H27C H 0.722044 0.080931 0.287393 0.114 Uiso 1 1 calc GR . . . .
C31 C 0.9094(3) 0.4427(3) 0.1685(3) 0.0755(14) Uani 1 1 d . . . . .
H31A H 0.912558 0.418626 0.116521 0.113 Uiso 1 1 calc GR . . . .
H31B H 0.940271 0.496170 0.184616 0.113 Uiso 1 1 calc GR . . . .
H31C H 0.854925 0.455653 0.157832 0.113 Uiso 1 1 calc GR . . . .
C28 C 0.8668(3) 0.0207(3) 0.3531(3) 0.0772(14) Uani 1 1 d . . . . .
H28A H 0.834763 -0.009603 0.300241 0.116 Uiso 1 1 calc GR . . . .
H28B H 0.862363 -0.008761 0.402212 0.116 Uiso 1 1 calc GR . . . .
H28C H 0.921379 0.020441 0.359542 0.116 Uiso 1 1 calc GR . . . .
H H 0.798(2) 0.435(2) 0.304(2) 0.065(12) Uiso 1 1 d . . . . .


_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 Ni1 2.3477(5) . ?
Zn1 N2 1.955(2) . ?
Zn1 N1 1.960(3) . ?
Ni1 P2 2.1797(8) . ?
Ni1 P1 2.1831(9) . ?
Ni1 C32 1.728(4) . ?
P2 C33 1.831(3) . ?
P2 C45 1.833(3) . ?
P2 C39 1.827(3) . ?
P1 C7 1.853(3) . ?
P1 C14 1.835(3) . ?
P1 C8 1.840(3) . ?
N2 C6 1.470(4) . ?
N2 C4 1.318(4) . ?
N1 C20 1.438(4) . ?
N1 C2 1.327(4) . ?
O1 C32 1.158(4) . ?
C33 C34 1.382(4) . ?
C33 C38 1.384(4) . ?
C7 C6 1.525(4) . ?
C45 C50 1.383(4) . ?
C45 C46 1.386(5) . ?
C14 C19 1.383(4) . ?
C14 C15 1.397(4) . ?
C20 C25 1.404(5) . ?
C20 C21 1.409(5) . ?
C8 C13 1.389(4) . ?
C8 C9 1.389(4) . ?
C34 C35 1.387(5) . ?
C39 C44 1.394(4) . ?
C39 C40 1.384(4) . ?
C50 C49 1.392(5) . ?
C13 C12 1.390(4) . ?
C19 C18 1.385(5) . ?
C2 C3 1.399(4) . ?
C2 C1 1.515(5) . ?
C4 C3 1.415(4) . ?
C4 C5 1.519(4) . ?
C15 C16 1.391(4) . ?
C46 C47 1.391(5) . ?
C25 C24 1.393(5) . ?
C25 C29 1.519(5) . ?
C44 C43 1.380(5) . ?
C38 C37 1.385(5) . ?
C21 C22 1.386(5) . ?
C21 C26 1.518(5) . ?
C40 C41 1.385(5) . ?
C12 C11 1.373(5) . ?
C24 C23 1.377(5) . ?
C35 C36 1.354(5) . ?
C22 C23 1.378(5) . ?
C9 C10 1.383(5) . ?
C48 C49 1.364(5) . ?
C48 C47 1.375(5) . ?
C18 C17 1.381(5) . ?
C16 C17 1.373(5) . ?
C26 C27 1.530(5) . ?
C26 C28 1.525(5) . ?
C36 C37 1.384(5) . ?
C29 C30 1.524(5) . ?
C29 C31 1.519(5) . ?
C11 C10 1.382(5) . ?
C43 C42 1.367(5) . ?
C41 C42 1.376(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
N2 Zn1 Ni1 115.97(8) . . ?
N2 Zn1 N1 99.83(10) . . ?
N1 Zn1 Ni1 140.95(7) . . ?
P2 Ni1 Zn1 134.70(3) . . ?
P2 Ni1 P1 114.30(3) . . ?
P1 Ni1 Zn1 94.91(3) . . ?
C32 Ni1 Zn1 87.96(11) . . ?
C32 Ni1 P2 109.24(11) . . ?
C32 Ni1 P1 112.94(10) . . ?
C33 P2 Ni1 115.03(10) . . ?
C33 P2 C45 102.26(14) . . ?
C45 P2 Ni1 116.76(10) . . ?
C39 P2 Ni1 114.77(10) . . ?
C39 P2 C33 103.04(14) . . ?
C39 P2 C45 103.10(14) . . ?
C7 P1 Ni1 113.93(10) . . ?
C14 P1 Ni1 120.29(10) . . ?
C14 P1 C7 99.85(14) . . ?
C14 P1 C8 97.50(14) . . ?
C8 P1 Ni1 119.43(10) . . ?
C8 P1 C7 102.42(14) . . ?
C6 N2 Zn1 121.15(19) . . ?
C4 N2 Zn1 119.7(2) . . ?
C4 N2 C6 118.8(3) . . ?
C20 N1 Zn1 116.43(19) . . ?
C2 N1 Zn1 120.2(2) . . ?
C2 N1 C20 123.1(3) . . ?
C34 C33 P2 123.7(2) . . ?
C34 C33 C38 118.5(3) . . ?
C38 C33 P2 117.8(2) . . ?
C6 C7 P1 117.7(2) . . ?
C50 C45 P2 124.3(2) . . ?
C50 C45 C46 118.1(3) . . ?
C46 C45 P2 117.6(2) . . ?
C19 C14 P1 120.6(2) . . ?
C19 C14 C15 117.8(3) . . ?
C15 C14 P1 121.6(2) . . ?
C25 C20 N1 119.1(3) . . ?
C25 C20 C21 120.4(3) . . ?
C21 C20 N1 120.0(3) . . ?
C13 C8 P1 120.5(2) . . ?
C9 C8 P1 121.2(2) . . ?
C9 C8 C13 118.0(3) . . ?
C33 C34 C35 120.5(3) . . ?
C44 C39 P2 117.7(2) . . ?
C40 C39 P2 124.0(2) . . ?
C40 C39 C44 118.3(3) . . ?
N2 C6 C7 114.2(2) . . ?
C45 C50 C49 120.5(3) . . ?
C8 C13 C12 120.7(3) . . ?
C14 C19 C18 121.0(3) . . ?
N1 C2 C3 123.7(3) . . ?
N1 C2 C1 120.2(3) . . ?
C3 C2 C1 116.1(3) . . ?
N2 C4 C3 124.2(3) . . ?
N2 C4 C5 120.2(3) . . ?
C3 C4 C5 115.6(3) . . ?
C2 C3 C4 130.7(3) . . ?
C16 C15 C14 120.8(3) . . ?
C45 C46 C47 121.2(3) . . ?
C20 C25 C29 121.6(3) . . ?
C24 C25 C20 118.7(3) . . ?
C24 C25 C29 119.7(3) . . ?
C43 C44 C39 120.8(3) . . ?
O1 C32 Ni1 175.5(3) . . ?
C33 C38 C37 120.8(3) . . ?
C20 C21 C26 122.4(3) . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 C26 118.9(3) . . ?
C39 C40 C41 120.4(3) . . ?
C11 C12 C13 120.3(3) . . ?
C23 C24 C25 121.0(4) . . ?
C36 C35 C34 120.5(3) . . ?
C23 C22 C21 121.3(3) . . ?
C10 C9 C8 121.3(3) . . ?
C49 C48 C47 119.8(3) . . ?
C17 C18 C19 120.9(3) . . ?
C48 C49 C50 120.7(3) . . ?
C17 C16 C15 120.6(3) . . ?
C48 C47 C46 119.7(3) . . ?
C21 C26 C27 110.2(3) . . ?
C21 C26 C28 113.0(3) . . ?
C28 C26 C27 109.5(3) . . ?
C35 C36 C37 120.1(3) . . ?
C16 C17 C18 118.9(3) . . ?
C25 C29 C30 110.3(3) . . ?
C31 C29 C25 114.2(3) . . ?
C31 C29 C30 110.9(3) . . ?
C24 C23 C22 119.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C36 C37 C38 119.6(3) . . ?
C11 C10 C9 119.8(3) . . ?
C42 C41 C40 120.4(3) . . ?
C43 C42 C41 119.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2099547'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 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 H80 N4 P2 Zn2'
_chemical_formula_weight         1098.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.1045(13)
_cell_length_b                   13.5153(12)
_cell_length_c                   16.9765(16)
_cell_angle_alpha                95.494(3)
_cell_angle_beta                 97.853(3)
_cell_angle_gamma                92.241(3)
_cell_volume                     2960.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.905
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;

_exptl_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            133429
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0729
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13608
_reflns_number_gt                10228
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0306P)²+3.4591P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13608
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.027
_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 0.07064(2) 0.68557(2) 0.73567(2) 0.02837(8) Uani 1 1 d . . . . .
N1 N -0.06644(15) 0.63006(14) 0.68174(12) 0.0264(4) Uani 1 1 d . . . . .
C1 C -0.2105(2) 0.5042(2) 0.64756(18) 0.0421(7) Uani 1 1 d . . . . .
H1A H -0.2215 0.4342 0.6512 0.063 Uiso 1 1 calc R U . . .
H1B H -0.2183 0.5165 0.5924 0.063 Uiso 1 1 calc R U . . .
H1C H -0.2599 0.5402 0.6740 0.063 Uiso 1 1 calc R U . . .
Zn2 Zn 0.12847(2) 0.85274(2) 0.75960(2) 0.02871(8) Uani 1 1 d . . . . .
P2 P 0.34768(5) 0.89245(5) 0.53847(4) 0.03650(16) Uani 1 1 d . . . . .
N2 N 0.11273(16) 0.56225(15) 0.78091(12) 0.0325(5) Uani 1 1 d . . . . .
C2 C -0.10262(19) 0.53822(18) 0.68713(14) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.20189(16) 0.92983(15) 0.85767(12) 0.0315(5) Uani 1 1 d . . . . .
C3 C -0.0462(2) 0.46954(18) 0.72965(15) 0.0336(6) Uani 1 1 d . . . . .
H3 H -0.0792 0.4070 0.7278 0.040 Uiso 1 1 calc R U . . .
N4 N 0.09914(15) 0.96985(15) 0.70045(12) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.0526(2) 0.48088(18) 0.77459(15) 0.0340(6) Uani 1 1 d . . . . .
C5 C 0.0872(3) 0.3929(2) 0.8188(2) 0.0568(9) Uani 1 1 d . . . . .
H5A H 0.0347 0.3399 0.8073 0.085 Uiso 1 1 calc R U . . .
H5B H 0.0986 0.4128 0.8753 0.085 Uiso 1 1 calc R U . . .
H5C H 0.1500 0.3704 0.8019 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2182(2) 0.5677(2) 0.82480(16) 0.0404(6) Uani 1 1 d . . . . .
H6A H 0.2238 0.5176 0.8623 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2327 0.6325 0.8550 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2963(2) 0.5508(3) 0.7674(2) 0.0561(9) Uani 1 1 d . . . . .
H7A H 0.2895 0.6005 0.7297 0.067 Uiso 1 1 calc R U . . .
H7B H 0.2811 0.4860 0.7374 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4080(3) 0.5561(3) 0.8096(2) 0.0684(11) Uani 1 1 d . . . . .
H8A H 0.4168 0.6116 0.8510 0.082 Uiso 1 1 calc R U . A 1
H8B H 0.4538 0.5695 0.7712 0.082 Uiso 1 1 calc R U . A 1
C15 C 0.5898(3) 0.4800(3) 0.8723(3) 0.0801(13) Uani 1 1 d . . . . .
C16 C 0.6675(3) 0.4307(3) 0.8384(3) 0.0781(12) Uani 1 1 d . . . . .
H16 H 0.6502 0.3837 0.7944 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7700(3) 0.4515(4) 0.8699(3) 0.0823(13) Uani 1 1 d . . . . .
H17 H 0.8218 0.4177 0.8482 0.099 Uiso 1 1 calc R U . . .
C18 C 0.7938(3) 0.5225(4) 0.9334(3) 0.0977(16) Uani 1 1 d . . . . .
H18 H 0.8625 0.5383 0.9542 0.117 Uiso 1 1 calc R U . . .
C19 C 0.7185(3) 0.5700(4) 0.9661(3) 0.0827(13) Uani 1 1 d . . . . .
H19 H 0.7357 0.6166 1.0105 0.099 Uiso 1 1 calc R U . . .
C20 C 0.6175(3) 0.5500(3) 0.9345(3) 0.0741(11) Uani 1 1 d . . . . .
H20 H 0.5667 0.5854 0.9562 0.089 Uiso 1 1 calc R U . . .
C21 C -0.12720(17) 0.69985(17) 0.64008(14) 0.0270(5) Uani 1 1 d . . . . .
C22 C -0.16987(19) 0.77664(19) 0.68514(15) 0.0326(6) Uani 1 1 d . . . . .
C23 C -0.2173(2) 0.8513(2) 0.64464(17) 0.0386(6) Uani 1 1 d . . . . .
H23 H -0.2448 0.9031 0.6736 0.046 Uiso 1 1 calc R U . . .
C24 C -0.2246(2) 0.8504(2) 0.56319(17) 0.0396(6) Uani 1 1 d . . . . .
H24 H -0.2568 0.9009 0.5375 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1837(2) 0.7741(2) 0.51966(16) 0.0368(6) Uani 1 1 d . . . . .
H25 H -0.1898 0.7733 0.4644 0.044 Uiso 1 1 calc R U . . .
C26 C -0.13342(18) 0.69803(18) 0.55658(15) 0.0290(5) Uani 1 1 d . . . . .
C27 C -0.1684(2) 0.7781(2) 0.77438(17) 0.0477(7) Uani 1 1 d . . . . .
H27 H -0.1150 0.7342 0.7941 0.057 Uiso 1 1 calc R U . . .
C28 C -0.1417(3) 0.8818(3) 0.8189(2) 0.0664(10) Uani 1 1 d . . . . .
H28A H -0.1317 0.8770 0.8754 0.100 Uiso 1 1 calc R U . . .
H28B H -0.1971 0.9244 0.8057 0.100 Uiso 1 1 calc R U . . .
H28C H -0.0796 0.9090 0.8034 0.100 Uiso 1 1 calc R U . . .
C29 C -0.2710(3) 0.7374(3) 0.7941(2) 0.0821(13) Uani 1 1 d . . . . .
H29A H -0.2681 0.7390 0.8510 0.123 Uiso 1 1 calc R U . . .
H29B H -0.2841 0.6700 0.7702 0.123 Uiso 1 1 calc R U . . .
H29C H -0.3254 0.7774 0.7735 0.123 Uiso 1 1 calc R U . . .
C30 C -0.08167(19) 0.62041(19) 0.50761(15) 0.0325(6) Uani 1 1 d . . . . .
H30 H -0.0689 0.5642 0.5394 0.039 Uiso 1 1 calc R U . . .
C31 C -0.1465(3) 0.5807(3) 0.42856(18) 0.0552(8) Uani 1 1 d . . . . .
H31A H -0.1121 0.5277 0.4030 0.083 Uiso 1 1 calc R U . . .
H31B H -0.1553 0.6333 0.3945 0.083 Uiso 1 1 calc R U . . .
H31C H -0.2127 0.5560 0.4385 0.083 Uiso 1 1 calc R U . . .
C32 C 0.0223(2) 0.6632(2) 0.4926(2) 0.0482(7) Uani 1 1 d . . . . .
H32A H 0.0543 0.6147 0.4603 0.072 Uiso 1 1 calc R U . . .
H32B H 0.0659 0.6800 0.5428 0.072 Uiso 1 1 calc R U . . .
H32C H 0.0125 0.7219 0.4654 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2526(3) 1.0809(2) 0.94965(18) 0.0562(9) Uani 1 1 d . . . . .
H33A H 0.2300 1.1475 0.9561 0.084 Uiso 1 1 calc R U . . .
H33B H 0.3260 1.0830 0.9500 0.084 Uiso 1 1 calc R U . . .
H33C H 0.2352 1.0454 0.9927 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1998(2) 1.02851(19) 0.87087(16) 0.0371(6) Uani 1 1 d . . . . .
C35 C 0.1533(2) 1.08805(19) 0.81485(17) 0.0413(7) Uani 1 1 d . . . . .
H35 H 0.1500 1.1547 0.8334 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1109(2) 1.06214(19) 0.73472(16) 0.0355(6) Uani 1 1 d . . . . .
C37 C 0.0788(3) 1.1483(2) 0.6873(2) 0.0589(9) Uani 1 1 d . . . . .
H37A H 0.0981 1.2100 0.7198 0.088 Uiso 1 1 calc R U . . .
H37B H 0.0055 1.1433 0.6716 0.088 Uiso 1 1 calc R U . . .
H37C H 0.1127 1.1460 0.6405 0.088 Uiso 1 1 calc R U . . .
C38 C 0.06293(19) 0.9504(2) 0.61466(15) 0.0331(6) Uani 1 1 d . . . . .
H38A H 0.0130 0.9985 0.5991 0.040 Uiso 1 1 calc R U . . .
H38B H 0.0286 0.8847 0.6037 0.040 Uiso 1 1 calc R U . . .
C39 C 0.1513(2) 0.9564(2) 0.56485(15) 0.0358(6) Uani 1 1 d . . . . .
H39A H 0.1228 0.9541 0.5088 0.043 Uiso 1 1 calc R U . . .
H39B H 0.1900 1.0196 0.5799 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2242(2) 0.8722(2) 0.57585(16) 0.0355(6) Uani 1 1 d . . . . .
H40A H 0.1901 0.8110 0.5485 0.043 Uiso 1 1 calc R U . . .
H40B H 0.2380 0.8635 0.6323 0.043 Uiso 1 1 calc R U . . .
C41 C 0.4075(2) 0.7738(2) 0.55414(16) 0.0357(6) Uani 1 1 d . . . . .
C42 C 0.5128(2) 0.7758(2) 0.5742(2) 0.0507(8) Uani 1 1 d . . . . .
H42 H 0.5504 0.8365 0.5803 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5640(2) 0.6899(3) 0.5855(2) 0.0601(9) Uani 1 1 d . . . . .
H43 H 0.6355 0.6931 0.5976 0.072 Uiso 1 1 calc R U . . .
C44 C 0.5101(2) 0.6001(2) 0.57887(19) 0.0494(7) Uani 1 1 d . . . . .
H44 H 0.5444 0.5420 0.5864 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4059(3) 0.5971(3) 0.5611(3) 0.0712(11) Uani 1 1 d . . . . .
H45 H 0.3687 0.5364 0.5573 0.085 Uiso 1 1 calc R U . . .
C46 C 0.3542(2) 0.6824(2) 0.5487(3) 0.0656(11) Uani 1 1 d . . . . .
H46 H 0.2827 0.6784 0.5365 0.079 Uiso 1 1 calc R U . . .
C47 C 0.3143(2) 0.87664(19) 0.42945(17) 0.0362(6) Uani 1 1 d . . . . .
C48 C 0.3818(2) 0.9221(3) 0.3869(2) 0.0535(8) Uani 1 1 d . . . . .
H48 H 0.4384 0.9605 0.4144 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3673(3) 0.9120(3) 0.3049(2) 0.0753(12) Uani 1 1 d . . . . .
H49 H 0.4144 0.9429 0.2776 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2848(3) 0.8571(3) 0.2630(2) 0.0701(11) Uani 1 1 d . . . . .
H50 H 0.2757 0.8497 0.2074 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2151(4) 0.8126(3) 0.3039(2) 0.0817(13) Uani 1 1 d . . . . .
H51 H 0.1575 0.7761 0.2760 0.098 Uiso 1 1 calc R U . . .
C52 C 0.2305(3) 0.8220(3) 0.3864(2) 0.0672(10) Uani 1 1 d . . . . .
H52 H 0.1833 0.7909 0.4135 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2619(2) 0.87475(18) 0.91353(14) 0.0324(6) Uani 1 1 d . . . . .
C54 C 0.2136(2) 0.8230(2) 0.96727(15) 0.0393(6) Uani 1 1 d . . . . .
C55 C 0.2739(3) 0.7648(2) 1.01673(17) 0.0522(8) Uani 1 1 d . . . . .
H55 H 0.2434 0.7309 1.0533 0.063 Uiso 1 1 calc R U . . .
C56 C 0.3775(3) 0.7562(2) 1.01295(19) 0.0548(8) Uani 1 1 d . . . . .
H56 H 0.4161 0.7167 1.0465 0.066 Uiso 1 1 calc R U . . .
C57 C 0.4235(3) 0.8065(2) 0.95913(18) 0.0483(7) Uani 1 1 d . . . . .
H57 H 0.4935 0.8006 0.9567 0.058 Uiso 1 1 calc R U . . .
C58 C 0.3673(2) 0.8658(2) 0.90846(15) 0.0382(6) Uani 1 1 d . . . . .
C59 C 0.0994(3) 0.8290(2) 0.97276(19) 0.0508(8) Uani 1 1 d . . . . .
H59 H 0.0693 0.8660 0.9291 0.061 Uiso 1 1 calc R U . . .
C60 C 0.0428(3) 0.7277(3) 0.9630(2) 0.0701(10) Uani 1 1 d . . . . .
H60A H -0.0298 0.7359 0.9621 0.105 Uiso 1 1 calc R U . . .
H60B H 0.0677 0.6913 1.0069 0.105 Uiso 1 1 calc R U . . .
H60C H 0.0546 0.6918 0.9138 0.105 Uiso 1 1 calc R U . . .
C61 C 0.0812(4) 0.8858(4) 1.0509(3) 0.113(2) Uani 1 1 d . . . . .
H61A H 0.0085 0.8927 1.0507 0.170 Uiso 1 1 calc R U . . .
H61B H 0.1158 0.9505 1.0565 0.170 Uiso 1 1 calc R U . . .
H61C H 0.1077 0.8499 1.0948 0.170 Uiso 1 1 calc R U . . .
C62 C 0.4196(2) 0.9168(2) 0.84754(17) 0.0443(7) Uani 1 1 d . . . . .
H62 H 0.3763 0.9702 0.8298 0.053 Uiso 1 1 calc R U . . .
C63 C 0.5273(3) 0.9634(3) 0.8808(2) 0.0718(11) Uani 1 1 d . . . . .
H63A H 0.5540 0.9981 0.8406 0.108 Uiso 1 1 calc R U . . .
H63B H 0.5724 0.9120 0.8958 0.108 Uiso 1 1 calc R U . . .
H63C H 0.5228 1.0094 0.9268 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4268(3) 0.8434(3) 0.77461(19) 0.0647(10) Uani 1 1 d . . . . .
H64A H 0.4524 0.8781 0.7339 0.097 Uiso 1 1 calc R U . . .
H64B H 0.3597 0.8131 0.7544 0.097 Uiso 1 1 calc R U . . .
H64C H 0.4730 0.7928 0.7896 0.097 Uiso 1 1 calc R U . . .
C9 C 0.4351(3) 0.3520(2) 0.76731(17) 0.0672(6) Uani 0.75 1 d G . P B 1
C10 C 0.4657(3) 0.3691(2) 0.6943(2) 0.0672(6) Uani 0.75 1 d G . P B 1
H10 H 0.4975 0.4301 0.6882 0.081 Uiso 0.75 1 calc R U P B 1
C11 C 0.4488(3) 0.2951(2) 0.63054(16) 0.0672(6) Uani 0.75 1 d G . P B 1
H11 H 0.4693 0.3066 0.5817 0.081 Uiso 0.75 1 calc R U P B 1
C12 C 0.4013(3) 0.2040(2) 0.63970(18) 0.0672(6) Uani 0.75 1 d G . P B 1
H12 H 0.3900 0.1545 0.5970 0.081 Uiso 0.75 1 calc R U P B 1
C13 C 0.3707(3) 0.18684(18) 0.7127(2) 0.0672(6) Uani 0.75 1 d G . P B 1
H13 H 0.3389 0.1259 0.7188 0.081 Uiso 0.75 1 calc R U P B 1
C14 C 0.3876(3) 0.2608(2) 0.77647(16) 0.0672(6) Uani 0.75 1 d G . P B 1
H14 H 0.3672 0.2494 0.8253 0.081 Uiso 0.75 1 calc R U P B 1
P1A P 0.44521(8) 0.44813(8) 0.85299(6) 0.0432(2) Uani 0.75 1 d . . P B 1
C80 C 0.4295(7) 0.3001(6) 0.8181(3) 0.0497(13) Uani 0.25 1 d G . P B 2
H80 H 0.4400 0.3276 0.8711 0.060 Uiso 0.25 1 calc R U P B 2
C81 C 0.3989(6) 0.2000(5) 0.7994(4) 0.0497(13) Uani 0.25 1 d G . P B 2
H81 H 0.3888 0.1605 0.8400 0.060 Uiso 0.25 1 calc R U P B 2
C82 C 0.3833(7) 0.1589(4) 0.7202(5) 0.0497(13) Uani 0.25 1 d G . P B 2
H82 H 0.3628 0.0919 0.7077 0.060 Uiso 0.25 1 calc R U P B 2
C83 C 0.3983(7) 0.2179(6) 0.6596(3) 0.0497(13) Uani 0.25 1 d G . P B 2
H83 H 0.3879 0.1904 0.6066 0.060 Uiso 0.25 1 calc R U P B 2
C84 C 0.4290(7) 0.3180(6) 0.6783(4) 0.0497(13) Uani 0.25 1 d G . P B 2
H84 H 0.4390 0.3574 0.6378 0.060 Uiso 0.25 1 calc R U P B 2
C85 C 0.4446(7) 0.3591(4) 0.7575(5) 0.0497(13) Uani 0.25 1 d G . P B 2
P1B P 0.4942(2) 0.4909(2) 0.77013(16) 0.0343(6) Uani 0.25 1 d . . P B 2


_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 1.968(2) . ?
Zn1 N1 1.9853(19) . ?
Zn1 Zn2 2.3346(4) . ?
N1 C2 1.327(3) . ?
N1 C21 1.434(3) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Zn2 N4 1.977(2) . ?
Zn2 N3 1.984(2) . ?
P2 C47 1.833(3) . ?
P2 C40 1.837(3) . ?
P2 C41 1.838(3) . ?
N2 C4 1.315(3) . ?
N2 C6 1.474(3) . ?
C2 C3 1.402(3) . ?
N3 C34 1.333(3) . ?
N3 C53 1.431(3) . ?
C3 C4 1.405(4) . ?
C3 H3 0.9300 . ?
N4 C36 1.319(3) . ?
N4 C38 1.464(3) . ?
C4 C5 1.518(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.535(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 P1B 1.636(4) . ?
C8 P1A 1.753(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 C20 1.348(6) . ?
C15 C16 1.397(6) . ?
C15 P1A 1.904(4) . ?
C15 P1B 2.018(4) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.406(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.393(4) . ?
C22 C27 1.511(4) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(3) . ?
C25 H25 0.9300 . ?
C26 C30 1.515(4) . ?
C27 C29 1.524(5) . ?
C27 C28 1.530(4) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.523(4) . ?
C30 C31 1.525(4) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.396(4) . ?
C35 C36 1.403(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.518(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.528(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.523(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.374(4) . ?
C41 C46 1.384(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.355(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.379(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C52 1.378(4) . ?
C47 C48 1.379(4) . ?
C48 C49 1.372(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.361(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(5) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.403(4) . ?
C53 C58 1.405(4) . ?
C54 C55 1.393(4) . ?
C54 C59 1.517(4) . ?
C55 C56 1.377(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9300 . ?
C58 C62 1.518(4) . ?
C59 C60 1.515(5) . ?
C59 C61 1.520(5) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C64 1.526(4) . ?
C62 C63 1.534(4) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 P1A 1.842(2) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C80 H80 0.9300 . ?
C81 C82 1.3900 . ?
C81 H81 0.9300 . ?
C82 C83 1.3900 . ?
C82 H82 0.9300 . ?
C83 C84 1.3900 . ?
C83 H83 0.9300 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 P1B 1.855(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 95.55(8) . . ?
N2 Zn1 Zn2 134.96(6) . . ?
N1 Zn1 Zn2 127.56(6) . . ?
C2 N1 C21 122.0(2) . . ?
C2 N1 Zn1 123.62(16) . . ?
C21 N1 Zn1 114.30(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 Zn2 N3 95.40(8) . . ?
N4 Zn2 Zn1 132.96(6) . . ?
N3 Zn2 Zn1 130.66(6) . . ?
C47 P2 C40 104.32(12) . . ?
C47 P2 C41 99.89(12) . . ?
C40 P2 C41 101.24(12) . . ?
C4 N2 C6 121.4(2) . . ?
C4 N2 Zn1 123.87(17) . . ?
C6 N2 Zn1 114.73(16) . . ?
N1 C2 C3 123.2(2) . . ?
N1 C2 C1 119.9(2) . . ?
C3 C2 C1 116.9(2) . . ?
C34 N3 C53 120.5(2) . . ?
C34 N3 Zn2 122.73(17) . . ?
C53 N3 Zn2 116.71(15) . . ?
C2 C3 C4 129.8(2) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 H3 115.1 . . ?
C36 N4 C38 120.0(2) . . ?
C36 N4 Zn2 123.09(17) . . ?
C38 N4 Zn2 116.86(16) . . ?
N2 C4 C3 123.8(2) . . ?
N2 C4 C5 120.3(2) . . ?
C3 C4 C5 115.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 110.6(2) . . ?
N2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 113.1(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 P1B 119.8(3) . . ?
C7 C8 P1A 114.6(3) . . ?
C7 C8 H8A 108.6 . . ?
P1A C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
P1A C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 P1A 113.0(3) . . ?
C16 C15 P1A 127.9(3) . . ?
C20 C15 P1B 128.5(3) . . ?
C16 C15 P1B 97.6(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.3(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C26 C21 C22 120.9(2) . . ?
C26 C21 N1 120.1(2) . . ?
C22 C21 N1 118.6(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C27 119.9(2) . . ?
C21 C22 C27 122.1(2) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 118.1(2) . . ?
C25 C26 C30 120.0(2) . . ?
C21 C26 C30 121.8(2) . . ?
C22 C27 C29 111.1(3) . . ?
C22 C27 C28 112.9(3) . . ?
C29 C27 C28 109.8(3) . . ?
C22 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C32 109.5(2) . . ?
C26 C30 C31 113.8(2) . . ?
C32 C30 C31 110.1(2) . . ?
C26 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C31 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 123.5(2) . . ?
N3 C34 C33 119.3(2) . . ?
C35 C34 C33 117.1(2) . . ?
C34 C35 C36 129.5(2) . . ?
C34 C35 H35 115.2 . . ?
C36 C35 H35 115.2 . . ?
N4 C36 C35 123.8(2) . . ?
N4 C36 C37 120.4(2) . . ?
C35 C36 C37 115.8(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 112.0(2) . . ?
N4 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N4 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.5(2) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 P2 114.18(18) . . ?
C39 C40 H40A 108.7 . . ?
P2 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
P2 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 P2 117.9(2) . . ?
C46 C41 P2 124.9(2) . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C52 C47 C48 117.4(3) . . ?
C52 C47 P2 126.5(2) . . ?
C48 C47 P2 116.1(2) . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.2(3) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 121.4(3) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C58 120.8(2) . . ?
C54 C53 N3 120.0(2) . . ?
C58 C53 N3 118.9(2) . . ?
C55 C54 C53 118.0(3) . . ?
C55 C54 C59 120.0(3) . . ?
C53 C54 C59 122.1(3) . . ?
C56 C55 C54 121.8(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 121.3(3) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 C62 119.8(3) . . ?
C53 C58 C62 121.5(2) . . ?
C60 C59 C54 112.9(3) . . ?
C60 C59 C61 109.5(3) . . ?
C54 C59 C61 111.6(3) . . ?
C60 C59 H59 107.6 . . ?
C54 C59 H59 107.6 . . ?
C61 C59 H59 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 110.2(3) . . ?
C58 C62 C63 113.6(2) . . ?
C64 C62 C63 109.4(3) . . ?
C58 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1A 123.3(2) . . ?
C14 C9 P1A 116.6(2) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C8 P1A C9 103.93(17) . . ?
C8 P1A C15 97.60(17) . . ?
C9 P1A C15 101.61(19) . . ?
C81 C80 C85 120.0 . . ?
C81 C80 H80 120.0 . . ?
C85 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 P1B 113.2(5) . . ?
C80 C85 P1B 126.6(5) . . ?
C8 P1B C85 106.8(4) . . ?
C8 P1B C15 97.2(2) . . ?
C85 P1B C15 95.5(3) . . ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.059

_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_5
_database_code_depnum_ccdc_archive 'CCDC 2099551'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H80 N4 Ni O2 P2 Zn2'
_chemical_formula_sum            'C66 H80 N4 Ni O2 P2 Zn2'
_chemical_formula_weight         1212.76
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.8752(4)
_cell_length_b                   14.3633(6)
_cell_length_c                   48.0556(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.0240(10)
_cell_angle_gamma                90
_cell_volume                     6126.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.8299.
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            127462
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10765
_reflns_number_total             14051
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         14051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.2829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C59(H59), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C38(H38A,H38B), C39(H39A,H39B),
 C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C35(H35), C42(H42),
  C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C55(H55), C56(H56), C57(H57)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.47015(3) 0.41417(2) 0.66375(2) 0.01539(7) Uani 1 1 d . . . . .
Ni1 Ni 0.38936(4) 0.15168(2) 0.54361(2) 0.01894(8) Uani 1 1 d . . . . .
P1 P 0.56745(7) 0.25908(5) 0.54753(2) 0.01612(14) Uani 1 1 d . . . . .
O1 O 0.4985(3) -0.03978(15) 0.54104(5) 0.0428(6) Uani 1 1 d . . . . .
N1 N 0.4481(2) 0.37655(14) 0.70361(4) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.4938(3) 0.27817(18) 0.74485(5) 0.0213(6) Uani 1 1 d . . . . .
H1A H 0.534317 0.215911 0.748568 0.032 Uiso 1 1 calc GR . . . .
H1B H 0.385731 0.279018 0.748981 0.032 Uiso 1 1 calc GR . . . .
H1C H 0.545588 0.323794 0.756627 0.032 Uiso 1 1 calc GR . . . .
Zn2 Zn 0.33928(3) 0.52421(2) 0.63576(2) 0.01529(7) Uani 1 1 d . . . . .
P2 P 0.22720(8) 0.15280(5) 0.57859(2) 0.01724(14) Uani 1 1 d . . . . .
O2 O 0.2749(3) 0.18715(17) 0.48771(4) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.6321(2) 0.32132(14) 0.65536(4) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.5185(3) 0.30257(17) 0.71449(5) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.3591(2) 0.66098(14) 0.62919(4) 0.0158(4) Uani 1 1 d . . . . .
C3 C 0.6153(3) 0.24397(18) 0.69974(5) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.649315 0.190667 0.709620 0.022 Uiso 1 1 calc R . . . .
N4 N 0.1720(2) 0.50742(14) 0.60849(4) 0.0155(4) Uani 1 1 d . . . . .
C4 C 0.6698(3) 0.25244(17) 0.67240(5) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.7795(3) 0.17732(19) 0.66308(6) 0.0239(6) Uani 1 1 d . . . . .
H5A H 0.784263 0.128242 0.677216 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.879781 0.204635 0.660596 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.745132 0.150676 0.645404 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.7016(3) 0.32428(18) 0.62764(5) 0.0176(5) Uani 1 1 d . . . . .
H6A H 0.803063 0.295762 0.628586 0.021 Uiso 1 1 calc R . . . .
H6B H 0.713867 0.389980 0.621843 0.021 Uiso 1 1 calc R . . . .
C7 C 0.6075(3) 0.27290(19) 0.60597(5) 0.0187(5) Uani 1 1 d . . . . .
H7A H 0.512256 0.307282 0.602857 0.022 Uiso 1 1 calc R . . . .
H7B H 0.581565 0.210289 0.613134 0.022 Uiso 1 1 calc R . . . .
C8 C 0.6910(3) 0.26280(19) 0.57824(5) 0.0181(5) Uani 1 1 d . . . . .
H8A H 0.751609 0.204973 0.578769 0.022 Uiso 1 1 calc R . . . .
H8B H 0.761609 0.315710 0.576197 0.022 Uiso 1 1 calc R . . . .
C9 C 0.7126(3) 0.25175(19) 0.52012(5) 0.0186(5) Uani 1 1 d . . . . .
C10 C 0.7055(3) 0.1804(2) 0.50061(5) 0.0230(6) Uani 1 1 d . . . . .
H10 H 0.623681 0.137816 0.500979 0.028 Uiso 1 1 calc R . . . .
C11 C 0.8178(3) 0.1709(2) 0.48052(6) 0.0279(7) Uani 1 1 d . . . . .
H11 H 0.812034 0.122302 0.467162 0.033 Uiso 1 1 calc R . . . .
C12 C 0.9369(3) 0.2323(2) 0.48009(6) 0.0281(7) Uani 1 1 d . . . . .
H12 H 1.013911 0.225655 0.466498 0.034 Uiso 1 1 calc R . . . .
C13 C 0.9450(3) 0.3037(2) 0.49940(6) 0.0277(6) Uani 1 1 d . . . . .
H13 H 1.027534 0.345769 0.499094 0.033 Uiso 1 1 calc R . . . .
C14 C 0.8329(3) 0.3137(2) 0.51910(6) 0.0224(6) Uani 1 1 d . . . . .
H14 H 0.838042 0.363417 0.532093 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5055(3) 0.38075(18) 0.54385(5) 0.0186(5) Uani 1 1 d . . . . .
C16 C 0.3983(3) 0.4005(2) 0.52353(6) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.361497 0.351500 0.512128 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3440(3) 0.4900(2) 0.51953(6) 0.0295(7) Uani 1 1 d . . . . .
H17 H 0.272223 0.501843 0.505295 0.035 Uiso 1 1 calc R . . . .
C18 C 0.3940(4) 0.5621(2) 0.53621(6) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.356890 0.623451 0.533558 0.038 Uiso 1 1 calc R . . . .
C19 C 0.4989(4) 0.5437(2) 0.55683(6) 0.0353(8) Uani 1 1 d . . . . .
H19 H 0.532826 0.592578 0.568569 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5551(3) 0.4539(2) 0.56047(6) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.628248 0.442523 0.574496 0.033 Uiso 1 1 calc R . . . .
C21 C 0.3632(3) 0.43500(17) 0.72193(5) 0.0166(5) Uani 1 1 d . . . . .
C22 C 0.4394(3) 0.49705(17) 0.73980(5) 0.0178(5) Uani 1 1 d . . . . .
C23 C 0.3548(3) 0.55087(18) 0.75810(6) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.405069 0.591375 0.770685 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1993(3) 0.5466(2) 0.75836(6) 0.0251(6) Uani 1 1 d . . . . .
H24 H 0.143531 0.583461 0.771135 0.030 Uiso 1 1 calc R . . . .
C25 C 0.1255(3) 0.4887(2) 0.73998(6) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.018518 0.487304 0.739898 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2050(3) 0.43207(18) 0.72150(6) 0.0196(6) Uani 1 1 d . . . . .
C27 C 0.6097(3) 0.50801(19) 0.73872(6) 0.0217(6) Uani 1 1 d . . . . .
H27 H 0.653170 0.450020 0.730471 0.026 Uiso 1 1 calc R . . . .
C28 C 0.6501(4) 0.5896(2) 0.71972(7) 0.0360(7) Uani 1 1 d . . . . .
H28A H 0.759870 0.594438 0.718176 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.609577 0.647355 0.727565 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.606589 0.579200 0.701226 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.6795(3) 0.5218(2) 0.76753(6) 0.0337(7) Uani 1 1 d . . . . .
H29A H 0.789549 0.518989 0.766073 0.050 Uiso 1 1 calc GR . . . .
H29B H 0.644153 0.472654 0.780067 0.050 Uiso 1 1 calc GR . . . .
H29C H 0.649559 0.582676 0.774906 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.1182(3) 0.36693(19) 0.70260(6) 0.0255(6) Uani 1 1 d . . . . .
H30 H 0.191228 0.338768 0.689186 0.031 Uiso 1 1 calc R . . . .
C31 C 0.0488(5) 0.2883(3) 0.71949(9) 0.0616(13) Uani 1 1 d . . . . .
H31A H 0.000248 0.243787 0.706908 0.092 Uiso 1 1 calc GR . . . .
H31B H -0.026368 0.313889 0.732319 0.092 Uiso 1 1 calc GR . . . .
H31C H 0.127856 0.256631 0.730131 0.092 Uiso 1 1 calc GR . . . .
C32 C -0.0032(3) 0.4167(2) 0.68580(6) 0.0293(7) Uani 1 1 d . . . . .
H32A H -0.050485 0.372592 0.672929 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.042475 0.467755 0.675223 0.044 Uiso 1 1 calc GR . . . .
H32C H -0.079645 0.441825 0.698457 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.3209(3) 0.80756(18) 0.60351(6) 0.0244(6) Uani 1 1 d . . . . .
H33A H 0.281290 0.826196 0.585307 0.037 Uiso 1 1 calc GR . . . .
H33B H 0.429714 0.819106 0.604110 0.037 Uiso 1 1 calc GR . . . .
H33C H 0.271164 0.843801 0.618136 0.037 Uiso 1 1 calc GR . . . .
C34 C 0.2909(3) 0.70465(17) 0.60812(5) 0.0165(5) Uani 1 1 d . . . . .
C35 C 0.1913(3) 0.66252(18) 0.58968(5) 0.0187(5) Uani 1 1 d . . . . .
H35 H 0.156657 0.700984 0.574930 0.022 Uiso 1 1 calc R . . . .
C36 C 0.1345(3) 0.57111(17) 0.58974(5) 0.0163(5) Uani 1 1 d . . . . .
C37 C 0.0244(3) 0.54789(19) 0.56654(6) 0.0241(6) Uani 1 1 d . . . . .
H37A H 0.017190 0.600722 0.553703 0.036 Uiso 1 1 calc GR . . . .
H37B H -0.075105 0.535090 0.574520 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.059947 0.492866 0.556430 0.036 Uiso 1 1 calc GR . . . .
C38 C 0.1009(3) 0.41551(17) 0.60691(5) 0.0174(5) Uani 1 1 d . . . . .
H38A H 0.000932 0.421683 0.597943 0.021 Uiso 1 1 calc R . . . .
H38B H 0.085008 0.391466 0.625995 0.021 Uiso 1 1 calc R . . . .
C39 C 0.1953(3) 0.34605(18) 0.59057(6) 0.0201(6) Uani 1 1 d . . . . .
H39A H 0.289176 0.332563 0.600968 0.024 Uiso 1 1 calc R . . . .
H39B H 0.223651 0.373672 0.572440 0.024 Uiso 1 1 calc R . . . .
C40 C 0.1094(3) 0.25529(17) 0.58562(6) 0.0190(5) Uani 1 1 d . . . . .
H40A H 0.040247 0.264436 0.569676 0.023 Uiso 1 1 calc R . . . .
H40B H 0.046706 0.242251 0.602209 0.023 Uiso 1 1 calc R . . . .
C41 C 0.0738(3) 0.06756(17) 0.57515(6) 0.0214(6) Uani 1 1 d . . . . .
C42 C 0.0068(3) 0.0553(2) 0.54927(6) 0.0277(6) Uani 1 1 d . . . . .
H42 H 0.045356 0.087773 0.533592 0.033 Uiso 1 1 calc R . . . .
C43 C -0.1157(4) -0.0036(2) 0.54604(7) 0.0346(7) Uani 1 1 d . . . . .
H43 H -0.161292 -0.010691 0.528277 0.041 Uiso 1 1 calc R . . . .
C44 C -0.1713(4) -0.0519(2) 0.56849(8) 0.0407(8) Uani 1 1 d . . . . .
H44 H -0.253301 -0.093688 0.566182 0.049 Uiso 1 1 calc R . . . .
C45 C -0.1075(4) -0.0393(3) 0.59439(8) 0.0486(10) Uani 1 1 d . . . . .
H45 H -0.147234 -0.071614 0.610005 0.058 Uiso 1 1 calc R . . . .
C46 C 0.0142(4) 0.0200(2) 0.59781(7) 0.0380(8) Uani 1 1 d . . . . .
H46 H 0.057085 0.028338 0.615756 0.046 Uiso 1 1 calc R . . . .
C47 C 0.3018(3) 0.12207(18) 0.61295(6) 0.0193(5) Uani 1 1 d . . . . .
C48 C 0.4010(3) 0.04682(19) 0.61451(6) 0.0249(6) Uani 1 1 d . . . . .
H48 H 0.430198 0.015691 0.597928 0.030 Uiso 1 1 calc R . . . .
C49 C 0.4576(3) 0.0167(2) 0.63988(6) 0.0275(6) Uani 1 1 d . . . . .
H49 H 0.522388 -0.035855 0.640614 0.033 Uiso 1 1 calc R . . . .
C50 C 0.4197(3) 0.0631(2) 0.66412(6) 0.0295(7) Uani 1 1 d . . . . .
H50 H 0.459123 0.043046 0.681498 0.035 Uiso 1 1 calc R . . . .
C51 C 0.3241(4) 0.1389(2) 0.66284(6) 0.0305(7) Uani 1 1 d . . . . .
H51 H 0.299029 0.171405 0.679429 0.037 Uiso 1 1 calc R . . . .
C52 C 0.2641(3) 0.1684(2) 0.63758(6) 0.0242(6) Uani 1 1 d . . . . .
H52 H 0.197362 0.220025 0.637063 0.029 Uiso 1 1 calc R . . . .
C53 C 0.4470(3) 0.71447(17) 0.64860(5) 0.0175(5) Uani 1 1 d . . . . .
C54 C 0.3727(3) 0.76612(18) 0.66940(5) 0.0197(6) Uani 1 1 d . . . . .
C55 C 0.4599(3) 0.81649(19) 0.68831(6) 0.0257(6) Uani 1 1 d . . . . .
H55 H 0.411616 0.851549 0.702505 0.031 Uiso 1 1 calc R . . . .
C56 C 0.6150(4) 0.8161(2) 0.68670(6) 0.0320(7) Uani 1 1 d . . . . .
H56 H 0.672542 0.851735 0.699528 0.038 Uiso 1 1 calc R . . . .
C57 C 0.6870(3) 0.7641(2) 0.66649(6) 0.0292(7) Uani 1 1 d . . . . .
H57 H 0.793904 0.764162 0.665672 0.035 Uiso 1 1 calc R . . . .
C58 C 0.6055(3) 0.71164(18) 0.64729(6) 0.0216(6) Uani 1 1 d . . . . .
C59 C 0.2024(3) 0.76332(19) 0.67227(6) 0.0231(6) Uani 1 1 d . . . . .
H59 H 0.159319 0.749249 0.653503 0.028 Uiso 1 1 calc R . . . .
C60 C 0.1596(4) 0.6831(2) 0.69169(6) 0.0326(7) Uani 1 1 d . . . . .
H60A H 0.049788 0.680580 0.693644 0.049 Uiso 1 1 calc GR . . . .
H60B H 0.205577 0.693178 0.709995 0.049 Uiso 1 1 calc GR . . . .
H60C H 0.196119 0.624288 0.683880 0.049 Uiso 1 1 calc GR . . . .
C61 C 0.1342(4) 0.8554(2) 0.68214(7) 0.0325(7) Uani 1 1 d . . . . .
H61A H 0.024009 0.851246 0.681510 0.049 Uiso 1 1 calc GR . . . .
H61B H 0.168133 0.905898 0.669960 0.049 Uiso 1 1 calc GR . . . .
H61C H 0.166693 0.867906 0.701264 0.049 Uiso 1 1 calc GR . . . .
C62 C 0.6876(3) 0.65384(19) 0.62549(6) 0.0251(6) Uani 1 1 d . . . . .
H62 H 0.612131 0.611256 0.616730 0.030 Uiso 1 1 calc R . . . .
C63 C 0.7507(4) 0.7163(2) 0.60257(8) 0.0472(10) Uani 1 1 d . . . . .
H63A H 0.795647 0.677669 0.587958 0.071 Uiso 1 1 calc GR . . . .
H63B H 0.827893 0.757475 0.610424 0.071 Uiso 1 1 calc GR . . . .
H63C H 0.669207 0.753891 0.594633 0.071 Uiso 1 1 calc GR . . . .
C64 C 0.8114(3) 0.5934(2) 0.63818(7) 0.0345(7) Uani 1 1 d . . . . .
H64A H 0.852713 0.552053 0.623866 0.052 Uiso 1 1 calc GR . . . .
H64B H 0.769085 0.555951 0.653340 0.052 Uiso 1 1 calc GR . . . .
H64C H 0.891706 0.633294 0.645492 0.052 Uiso 1 1 calc GR . . . .
C65 C 0.4622(3) 0.0365(2) 0.54301(6) 0.0270(6) Uani 1 1 d . . . . .
C66 C 0.3106(3) 0.1749(2) 0.51048(6) 0.0270(6) Uani 1 1 d . . . . .


_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 2.000(2) . ?
Zn1 Zn2 2.3782(4) . ?
Zn1 N2 2.002(2) . ?
Ni1 P1 2.2165(8) . ?
Ni1 P2 2.2134(8) . ?
Ni1 C65 1.777(3) . ?
Ni1 C66 1.770(3) . ?
P1 C8 1.839(3) . ?
P1 C9 1.846(3) . ?
P1 C15 1.841(3) . ?
O1 C65 1.145(4) . ?
N1 C2 1.338(3) . ?
N1 C21 1.431(3) . ?
C1 C2 1.516(3) . ?
Zn2 N3 1.997(2) . ?
Zn2 N4 1.994(2) . ?
P2 C40 1.837(3) . ?
P2 C41 1.838(3) . ?
P2 C47 1.833(3) . ?
O2 C66 1.152(4) . ?
N2 C4 1.327(3) . ?
N2 C6 1.469(3) . ?
C2 C3 1.397(4) . ?
N3 C34 1.336(3) . ?
N3 C53 1.438(3) . ?
C3 C4 1.405(4) . ?
N4 C36 1.326(3) . ?
N4 C38 1.465(3) . ?
C4 C5 1.521(4) . ?
C6 C7 1.526(3) . ?
C7 C8 1.532(3) . ?
C9 C10 1.390(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.394(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.381(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.391(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.382(4) . ?
C18 C19 1.385(4) . ?
C19 C20 1.393(4) . ?
C21 C22 1.410(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.521(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.396(4) . ?
C26 C30 1.514(4) . ?
C27 C28 1.528(4) . ?
C27 C29 1.529(4) . ?
C30 C31 1.521(4) . ?
C30 C32 1.524(4) . ?
C33 C34 1.518(3) . ?
C34 C35 1.390(4) . ?
C35 C36 1.406(3) . ?
C36 C37 1.520(4) . ?
C38 C39 1.522(3) . ?
C39 C40 1.529(3) . ?
C41 C42 1.389(4) . ?
C41 C46 1.390(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.374(5) . ?
C44 C45 1.379(5) . ?
C45 C46 1.386(4) . ?
C47 C48 1.396(4) . ?
C47 C52 1.398(4) . ?
C48 C49 1.388(4) . ?
C49 C50 1.384(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.391(4) . ?
C53 C54 1.409(4) . ?
C53 C58 1.408(4) . ?
C54 C55 1.396(4) . ?
C54 C59 1.518(4) . ?
C55 C56 1.379(4) . ?
C56 C57 1.382(4) . ?
C57 C58 1.394(4) . ?
C58 C62 1.523(4) . ?
C59 C60 1.530(4) . ?
C59 C61 1.529(4) . ?
C62 C63 1.527(4) . ?
C62 C64 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn2 132.33(6) . . ?
N1 Zn1 N2 94.79(8) . . ?
N2 Zn1 Zn2 132.79(6) . . ?
P2 Ni1 P1 113.22(3) . . ?
C65 Ni1 P1 112.96(9) . . ?
C65 Ni1 P2 104.82(10) . . ?
C66 Ni1 P1 103.11(10) . . ?
C66 Ni1 P2 115.14(10) . . ?
C66 Ni1 C65 107.72(13) . . ?
C8 P1 Ni1 120.89(9) . . ?
C8 P1 C9 99.11(12) . . ?
C8 P1 C15 103.15(12) . . ?
C9 P1 Ni1 113.42(9) . . ?
C15 P1 Ni1 116.08(9) . . ?
C15 P1 C9 101.19(12) . . ?
C2 N1 Zn1 122.88(17) . . ?
C2 N1 C21 118.1(2) . . ?
C21 N1 Zn1 118.83(16) . . ?
N3 Zn2 Zn1 134.42(6) . . ?
N4 Zn2 Zn1 130.88(6) . . ?
N4 Zn2 N3 94.64(8) . . ?
C40 P2 Ni1 121.06(9) . . ?
C40 P2 C41 97.38(12) . . ?
C41 P2 Ni1 114.12(9) . . ?
C47 P2 Ni1 116.59(9) . . ?
C47 P2 C40 103.46(12) . . ?
C47 P2 C41 100.84(12) . . ?
C4 N2 Zn1 123.58(18) . . ?
C4 N2 C6 118.4(2) . . ?
C6 N2 Zn1 117.74(16) . . ?
N1 C2 C1 119.5(2) . . ?
N1 C2 C3 124.6(2) . . ?
C3 C2 C1 116.0(2) . . ?
C34 N3 Zn2 122.79(17) . . ?
C34 N3 C53 119.1(2) . . ?
C53 N3 Zn2 118.08(16) . . ?
C2 C3 C4 129.4(2) . . ?
C36 N4 Zn2 123.34(17) . . ?
C36 N4 C38 118.6(2) . . ?
C38 N4 Zn2 117.62(16) . . ?
N2 C4 C3 123.7(2) . . ?
N2 C4 C5 120.5(2) . . ?
C3 C4 C5 115.8(2) . . ?
N2 C6 C7 112.0(2) . . ?
C6 C7 C8 112.0(2) . . ?
C7 C8 P1 114.35(17) . . ?
C10 C9 P1 119.5(2) . . ?
C14 C9 P1 121.7(2) . . ?
C14 C9 C10 118.8(3) . . ?
C9 C10 C11 120.5(3) . . ?
C12 C11 C10 119.8(3) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 120.0(3) . . ?
C13 C14 C9 120.7(3) . . ?
C16 C15 P1 117.7(2) . . ?
C16 C15 C20 117.7(3) . . ?
C20 C15 P1 124.6(2) . . ?
C17 C16 C15 121.6(3) . . ?
C18 C17 C16 120.2(3) . . ?
C17 C18 C19 119.2(3) . . ?
C18 C19 C20 120.5(3) . . ?
C15 C20 C19 120.9(3) . . ?
C22 C21 N1 119.5(2) . . ?
C26 C21 N1 120.0(2) . . ?
C26 C21 C22 120.5(2) . . ?
C21 C22 C27 121.4(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C27 120.0(2) . . ?
C24 C23 C22 121.3(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 121.3(3) . . ?
C21 C26 C30 122.4(2) . . ?
C25 C26 C21 118.6(2) . . ?
C25 C26 C30 119.0(2) . . ?
C22 C27 C28 109.4(2) . . ?
C22 C27 C29 112.6(2) . . ?
C28 C27 C29 110.3(2) . . ?
C26 C30 C31 110.2(3) . . ?
C26 C30 C32 112.8(2) . . ?
C31 C30 C32 110.2(3) . . ?
N3 C34 C33 119.2(2) . . ?
N3 C34 C35 124.5(2) . . ?
C35 C34 C33 116.3(2) . . ?
C34 C35 C36 129.3(2) . . ?
N4 C36 C35 123.7(2) . . ?
N4 C36 C37 120.5(2) . . ?
C35 C36 C37 115.7(2) . . ?
N4 C38 C39 112.3(2) . . ?
C38 C39 C40 111.4(2) . . ?
C39 C40 P2 115.31(18) . . ?
C42 C41 P2 118.8(2) . . ?
C42 C41 C46 118.4(3) . . ?
C46 C41 P2 122.6(2) . . ?
C43 C42 C41 120.8(3) . . ?
C44 C43 C42 120.1(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 120.4(3) . . ?
C48 C47 P2 117.6(2) . . ?
C48 C47 C52 118.3(3) . . ?
C52 C47 P2 124.2(2) . . ?
C49 C48 C47 121.1(3) . . ?
C50 C49 C48 120.1(3) . . ?
C51 C50 C49 119.4(3) . . ?
C50 C51 C52 120.9(3) . . ?
C51 C52 C47 120.2(3) . . ?
C54 C53 N3 119.1(2) . . ?
C54 C53 C58 121.0(2) . . ?
C58 C53 N3 119.8(2) . . ?
C53 C54 C59 121.2(2) . . ?
C55 C54 C53 118.4(3) . . ?
C55 C54 C59 120.4(2) . . ?
C56 C55 C54 121.0(3) . . ?
C55 C56 C57 120.2(3) . . ?
C56 C57 C58 121.2(3) . . ?
C53 C58 C62 121.7(2) . . ?
C57 C58 C53 118.2(3) . . ?
C57 C58 C62 120.1(3) . . ?
C54 C59 C60 108.8(2) . . ?
C54 C59 C61 113.5(2) . . ?
C61 C59 C60 111.3(2) . . ?
C58 C62 C63 110.6(2) . . ?
C58 C62 C64 112.3(2) . . ?
C63 C62 C64 111.0(3) . . ?
O1 C65 Ni1 173.8(3) . . ?
O2 C66 Ni1 172.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2099548'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_audit_creation_date             2019-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H84 N4 P2 Zn2'
_chemical_formula_sum            'C50 H84 N4 P2 Zn2'
_chemical_formula_weight         933.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.8656(4)
_cell_length_b                   9.8087(4)
_cell_length_c                   41.6176(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.4880(10)
_cell_angle_gamma                90
_cell_volume                     5251.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1083 before and 0.0733 after correction. The Ratio of minimum to maximum transmission is 0.8522. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            85103
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.133
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8212
_reflns_number_total             12021
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+5.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C20(H20), C23(H23), C37(H37), C40(H40), C45(H45), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C43(H43A,H43B), C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C28(H28), C33(H33), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.20547(2) 0.59525(3) 0.61600(2) 0.01744(8) Uani 1 1 d . . . . .
P1 P 0.48833(6) 0.38296(8) 0.69521(2) 0.02264(17) Uani 1 1 d . . . . .
N1 N 0.13718(17) 0.5533(2) 0.57439(5) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.0872(2) 0.4026(3) 0.52948(7) 0.0276(7) Uani 1 1 d . . . . .
H1A H 0.121357 0.329305 0.517562 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.083336 0.484533 0.516035 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.016830 0.373981 0.535279 0.041 Uiso 1 1 calc GR . . . .
Zn2 Zn 0.24614(2) 0.78888(3) 0.64652(2) 0.01718(8) Uani 1 1 d . . . . .
P2 P 0.60118(6) 0.81496(9) 0.57867(2) 0.02458(18) Uani 1 1 d . . . . .
N2 N 0.25785(17) 0.4078(2) 0.62419(5) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.1489(2) 0.4336(3) 0.55963(6) 0.0199(6) Uani 1 1 d . . . . .
N3 N 0.17993(17) 0.9127(2) 0.67756(5) 0.0164(5) Uani 1 1 d . . . . .
C3 C 0.2136(2) 0.3295(3) 0.57101(6) 0.0214(6) Uani 1 1 d . . . . .
H3 H 0.225771 0.257570 0.556223 0.026 Uiso 1 1 calc R . . . .
N4 N 0.38965(17) 0.8607(2) 0.65268(5) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.2638(2) 0.3148(3) 0.60122(6) 0.0202(6) Uani 1 1 d . . . . .
C5 C 0.3228(2) 0.1833(3) 0.60664(7) 0.0282(7) Uani 1 1 d . . . . .
H5A H 0.285143 0.126357 0.622012 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.392209 0.203782 0.615205 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.329134 0.134406 0.586210 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.0661(2) 0.6527(3) 0.56164(6) 0.0184(6) Uani 1 1 d . . . . .
C7 C -0.0394(2) 0.6465(3) 0.56983(6) 0.0214(6) Uani 1 1 d . . . . .
C8 C -0.1064(2) 0.7471(3) 0.55824(7) 0.0241(7) Uani 1 1 d . . . . .
H8 H -0.178009 0.743802 0.563560 0.029 Uiso 1 1 calc R . . . .
C9 C -0.0700(2) 0.8514(3) 0.53914(7) 0.0255(7) Uani 1 1 d . . . . .
H9 H -0.116730 0.918250 0.531001 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0340(2) 0.8586(3) 0.53188(6) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.058384 0.931435 0.518914 0.027 Uiso 1 1 calc R . . . .
C11 C 0.1043(2) 0.7616(3) 0.54310(6) 0.0198(6) Uani 1 1 d . . . . .
C12 C -0.0805(2) 0.5379(3) 0.59249(6) 0.0232(6) Uani 1 1 d . . . . .
H12 H -0.026773 0.464495 0.594288 0.028 Uiso 1 1 calc R . . . .
C13 C -0.1814(3) 0.4726(4) 0.58054(8) 0.0375(8) Uani 1 1 d . . . . .
H13A H -0.237631 0.539846 0.581281 0.056 Uiso 1 1 calc GR . . . .
H13B H -0.198728 0.394866 0.594286 0.056 Uiso 1 1 calc GR . . . .
H13C H -0.172542 0.441122 0.558379 0.056 Uiso 1 1 calc GR . . . .
C14 C -0.0952(3) 0.5994(4) 0.62585(7) 0.0360(8) Uani 1 1 d . . . . .
H14A H -0.030334 0.642995 0.632911 0.054 Uiso 1 1 calc GR . . . .
H14B H -0.113742 0.527240 0.641032 0.054 Uiso 1 1 calc GR . . . .
H14C H -0.150839 0.667552 0.625011 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.2199(2) 0.7741(3) 0.53581(6) 0.0231(6) Uani 1 1 d . . . . .
H15 H 0.258859 0.731817 0.554156 0.028 Uiso 1 1 calc R . . . .
C16 C 0.2486(3) 0.6960(4) 0.50565(8) 0.0436(9) Uani 1 1 d . . . . .
H16A H 0.231127 0.599458 0.508392 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.323286 0.705169 0.501830 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.209755 0.732983 0.487249 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.2549(2) 0.9222(3) 0.53340(8) 0.0326(8) Uani 1 1 d . . . . .
H17A H 0.224968 0.963485 0.513968 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.330921 0.925886 0.532341 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.231339 0.972556 0.552328 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.3032(2) 0.3787(3) 0.65609(6) 0.0226(6) Uani 1 1 d . . . . .
H18A H 0.307937 0.278807 0.659114 0.027 Uiso 1 1 calc R . . . .
H18B H 0.256931 0.415519 0.672883 0.027 Uiso 1 1 calc R . . . .
C19 C 0.4109(2) 0.4412(3) 0.66002(7) 0.0264(7) Uani 1 1 d . . . . .
H19A H 0.402999 0.541377 0.661454 0.032 Uiso 1 1 calc R . . . .
H19B H 0.450946 0.421434 0.640355 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4513(3) 0.5017(3) 0.72786(7) 0.0325(8) Uani 1 1 d . . . . .
H20 H 0.501802 0.485854 0.745862 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4558(5) 0.6532(4) 0.72025(10) 0.0829(18) Uani 1 1 d . . . . .
H21A H 0.402599 0.675611 0.704117 0.124 Uiso 1 1 calc GR . . . .
H21B H 0.524643 0.676019 0.711876 0.124 Uiso 1 1 calc GR . . . .
H21C H 0.443202 0.705751 0.739870 0.124 Uiso 1 1 calc GR . . . .
C22 C 0.3445(3) 0.4629(5) 0.74062(8) 0.0525(11) Uani 1 1 d . . . . .
H22A H 0.328730 0.518765 0.759483 0.079 Uiso 1 1 calc GR . . . .
H22B H 0.344487 0.366374 0.746682 0.079 Uiso 1 1 calc GR . . . .
H22C H 0.291805 0.478693 0.723901 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.6177(2) 0.4468(4) 0.68251(8) 0.0369(8) Uani 1 1 d . . . . .
H23 H 0.608654 0.538533 0.672399 0.044 Uiso 1 1 calc R . . . .
C24 C 0.6623(3) 0.3495(5) 0.65763(11) 0.0697(14) Uani 1 1 d . . . . .
H24A H 0.729104 0.384670 0.650106 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.613862 0.341882 0.639417 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.672558 0.259522 0.667368 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.6916(3) 0.4601(6) 0.71100(9) 0.0761(16) Uani 1 1 d . . . . .
H25A H 0.699716 0.371149 0.721436 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.663246 0.525657 0.726387 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.759373 0.492126 0.703549 0.114 Uiso 1 1 calc GR . . . .
C26 C 0.1752(2) 1.0963(3) 0.71759(6) 0.0236(6) Uani 1 1 d . . . . .
H26A H 0.224994 1.145394 0.731275 0.035 Uiso 1 1 calc GR . . . .
H26B H 0.128934 1.041736 0.731051 0.035 Uiso 1 1 calc GR . . . .
H26C H 0.134024 1.161890 0.705098 0.035 Uiso 1 1 calc GR . . . .
C27 C 0.2333(2) 1.0036(3) 0.69501(6) 0.0169(6) Uani 1 1 d . . . . .
C28 C 0.3411(2) 1.0215(3) 0.69346(6) 0.0176(6) Uani 1 1 d . . . . .
H28 H 0.368711 1.088766 0.707566 0.021 Uiso 1 1 calc R . . . .
C29 C 0.4146(2) 0.9551(3) 0.67417(6) 0.0188(6) Uani 1 1 d . . . . .
C30 C 0.5267(2) 0.9967(3) 0.67976(7) 0.0247(7) Uani 1 1 d . . . . .
H30A H 0.529290 1.074970 0.694379 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.558215 1.021701 0.659226 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.565230 0.920326 0.689296 0.037 Uiso 1 1 calc GR . . . .
C31 C 0.0687(2) 0.9033(3) 0.68127(6) 0.0176(6) Uani 1 1 d . . . . .
C32 C 0.0035(2) 0.9948(3) 0.66451(6) 0.0206(6) Uani 1 1 d . . . . .
C33 C -0.1034(2) 0.9816(3) 0.66791(7) 0.0269(7) Uani 1 1 d . . . . .
H33 H -0.148337 1.042316 0.656666 0.032 Uiso 1 1 calc R . . . .
C34 C -0.1458(2) 0.8820(3) 0.68731(7) 0.0306(7) Uani 1 1 d . . . . .
H34 H -0.219026 0.875787 0.689725 0.037 Uiso 1 1 calc R . . . .
C35 C -0.0812(2) 0.7918(3) 0.70314(7) 0.0274(7) Uani 1 1 d . . . . .
H35 H -0.110735 0.723094 0.716300 0.033 Uiso 1 1 calc R . . . .
C36 C 0.0265(2) 0.7989(3) 0.70031(6) 0.0212(6) Uani 1 1 d . . . . .
C37 C 0.0476(2) 1.1013(3) 0.64187(7) 0.0244(6) Uani 1 1 d . . . . .
H37 H 0.122551 1.114138 0.647647 0.029 Uiso 1 1 calc R . . . .
C38 C 0.0426(3) 1.0481(4) 0.60738(7) 0.0404(9) Uani 1 1 d . . . . .
H38A H 0.080956 0.962068 0.605959 0.061 Uiso 1 1 calc GR . . . .
H38B H 0.073625 1.115273 0.592913 0.061 Uiso 1 1 calc GR . . . .
H38C H -0.030153 1.032879 0.601148 0.061 Uiso 1 1 calc GR . . . .
C39 C -0.0056(3) 1.2397(3) 0.64466(9) 0.0424(9) Uani 1 1 d . . . . .
H39A H -0.076344 1.233586 0.635885 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.033834 1.307773 0.632583 0.064 Uiso 1 1 calc GR . . . .
H39C H -0.008373 1.266579 0.667316 0.064 Uiso 1 1 calc GR . . . .
C40 C 0.0948(2) 0.6960(3) 0.71789(7) 0.0259(7) Uani 1 1 d . . . . .
H40 H 0.167599 0.707668 0.710126 0.031 Uiso 1 1 calc R . . . .
C41 C 0.0611(3) 0.5497(3) 0.71059(8) 0.0360(8) Uani 1 1 d . . . . .
H41A H -0.010387 0.535968 0.717822 0.054 Uiso 1 1 calc GR . . . .
H41B H 0.107416 0.486041 0.721881 0.054 Uiso 1 1 calc GR . . . .
H41C H 0.064839 0.533350 0.687402 0.054 Uiso 1 1 calc GR . . . .
C42 C 0.0947(3) 0.7226(4) 0.75406(7) 0.0359(8) Uani 1 1 d . . . . .
H42A H 0.121438 0.814346 0.758364 0.054 Uiso 1 1 calc GR . . . .
H42B H 0.138930 0.655179 0.764902 0.054 Uiso 1 1 calc GR . . . .
H42C H 0.023527 0.715157 0.762114 0.054 Uiso 1 1 calc GR . . . .
C43 C 0.4720(2) 0.7999(3) 0.63300(6) 0.0207(6) Uani 1 1 d . . . . .
H43A H 0.452532 0.705103 0.627428 0.025 Uiso 1 1 calc R . . . .
H43B H 0.537436 0.796811 0.645653 0.025 Uiso 1 1 calc R . . . .
C44 C 0.4898(2) 0.8807(3) 0.60216(6) 0.0220(6) Uani 1 1 d . . . . .
H44A H 0.502711 0.977359 0.607716 0.026 Uiso 1 1 calc R . . . .
H44B H 0.426108 0.876728 0.588675 0.026 Uiso 1 1 calc R . . . .
C45 C 0.5331(3) 0.7246(4) 0.54537(7) 0.0358(8) Uani 1 1 d . . . . .
H45 H 0.476910 0.785168 0.536753 0.043 Uiso 1 1 calc R . . . .
C46 C 0.6083(3) 0.6913(5) 0.51802(8) 0.0544(11) Uani 1 1 d . . . . .
H46A H 0.665382 0.635012 0.526335 0.082 Uiso 1 1 calc GR . . . .
H46B H 0.636359 0.776225 0.509215 0.082 Uiso 1 1 calc GR . . . .
H46C H 0.571077 0.641540 0.501058 0.082 Uiso 1 1 calc GR . . . .
C47 C 0.4830(3) 0.5944(4) 0.55867(9) 0.0492(10) Uani 1 1 d . . . . .
H47A H 0.448426 0.544912 0.541155 0.074 Uiso 1 1 calc GR . . . .
H47B H 0.431877 0.618857 0.575004 0.074 Uiso 1 1 calc GR . . . .
H47C H 0.536884 0.536482 0.568350 0.074 Uiso 1 1 calc GR . . . .
C48 C 0.6454(2) 0.9754(4) 0.55932(7) 0.0340(8) Uani 1 1 d . . . . .
H48 H 0.693824 0.948316 0.541778 0.041 Uiso 1 1 calc R . . . .
C49 C 0.5610(3) 1.0628(4) 0.54376(8) 0.0430(9) Uani 1 1 d . . . . .
H49A H 0.514272 1.097248 0.560372 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.521293 1.007611 0.528334 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.593102 1.139724 0.532569 0.065 Uiso 1 1 calc GR . . . .
C50 C 0.7096(3) 1.0575(4) 0.58361(9) 0.0480(10) Uani 1 1 d . . . . .
H50A H 0.742535 1.134566 0.572708 0.072 Uiso 1 1 calc GR . . . .
H50B H 0.763347 0.998838 0.593108 0.072 Uiso 1 1 calc GR . . . .
H50C H 0.664112 1.091587 0.600579 0.072 Uiso 1 1 calc GR . . . .


_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 1.979(2) . ?
Zn1 Zn2 2.3416(4) . ?
Zn1 N2 1.987(2) . ?
P1 C19 1.855(3) . ?
P1 C20 1.855(3) . ?
P1 C23 1.860(3) . ?
N1 C2 1.335(3) . ?
N1 C6 1.435(3) . ?
C1 C2 1.510(4) . ?
Zn2 N3 1.972(2) . ?
Zn2 N4 1.991(2) . ?
P2 C44 1.857(3) . ?
P2 C45 1.858(3) . ?
P2 C48 1.859(3) . ?
N2 C4 1.324(3) . ?
N2 C18 1.473(3) . ?
C2 C3 1.398(4) . ?
N3 C27 1.336(3) . ?
N3 C31 1.443(3) . ?
C3 C4 1.416(4) . ?
N4 C29 1.325(3) . ?
N4 C43 1.471(3) . ?
C4 C5 1.513(4) . ?
C6 C7 1.404(4) . ?
C6 C11 1.408(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.520(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.390(4) . ?
C11 C15 1.525(4) . ?
C12 C13 1.527(4) . ?
C12 C14 1.527(4) . ?
C15 C16 1.519(4) . ?
C15 C17 1.525(4) . ?
C18 C19 1.522(4) . ?
C20 C21 1.521(5) . ?
C20 C22 1.525(5) . ?
C23 C24 1.523(5) . ?
C23 C25 1.519(4) . ?
C26 C27 1.510(4) . ?
C27 C28 1.400(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.515(4) . ?
C31 C32 1.409(4) . ?
C31 C36 1.407(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.520(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.393(4) . ?
C36 C40 1.522(4) . ?
C37 C38 1.528(4) . ?
C37 C39 1.525(4) . ?
C40 C41 1.529(4) . ?
C40 C42 1.528(4) . ?
C43 C44 1.527(4) . ?
C45 C46 1.535(4) . ?
C45 C47 1.536(5) . ?
C48 C49 1.523(5) . ?
C48 C50 1.529(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
N1 Zn1 Zn2 137.64(7) . . ?
N1 Zn1 N2 96.05(9) . . ?
N2 Zn1 Zn2 125.70(6) . . ?
C19 P1 C20 104.21(14) . . ?
C19 P1 C23 98.52(14) . . ?
C20 P1 C23 103.49(16) . . ?
C2 N1 Zn1 122.32(18) . . ?
C2 N1 C6 120.1(2) . . ?
C6 N1 Zn1 117.35(17) . . ?
N3 Zn2 Zn1 139.39(7) . . ?
N3 Zn2 N4 95.92(9) . . ?
N4 Zn2 Zn1 124.03(7) . . ?
C44 P2 C45 101.38(14) . . ?
C44 P2 C48 100.05(14) . . ?
C45 P2 C48 102.98(15) . . ?
C4 N2 Zn1 122.35(18) . . ?
C4 N2 C18 119.5(2) . . ?
C18 N2 Zn1 117.70(17) . . ?
N1 C2 C1 119.9(2) . . ?
N1 C2 C3 123.8(2) . . ?
C3 C2 C1 116.2(2) . . ?
C27 N3 Zn2 122.97(18) . . ?
C27 N3 C31 119.3(2) . . ?
C31 N3 Zn2 117.72(16) . . ?
C2 C3 C4 129.9(3) . . ?
C29 N4 Zn2 123.62(19) . . ?
C29 N4 C43 119.2(2) . . ?
C43 N4 Zn2 117.15(17) . . ?
N2 C4 C3 122.9(3) . . ?
N2 C4 C5 120.8(2) . . ?
C3 C4 C5 116.3(2) . . ?
C7 C6 N1 119.7(2) . . ?
C7 C6 C11 120.6(3) . . ?
C11 C6 N1 119.6(2) . . ?
C6 C7 C12 121.6(3) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 C12 119.6(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 120.0(3) . . ?
C9 C10 C11 121.4(3) . . ?
C6 C11 C15 121.0(2) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C15 120.7(3) . . ?
C7 C12 C13 113.0(2) . . ?
C7 C12 C14 109.5(2) . . ?
C14 C12 C13 110.5(3) . . ?
C16 C15 C11 111.6(2) . . ?
C16 C15 C17 110.6(3) . . ?
C17 C15 C11 112.3(2) . . ?
N2 C18 C19 111.8(2) . . ?
C18 C19 P1 116.3(2) . . ?
C21 C20 P1 116.8(2) . . ?
C21 C20 C22 110.7(3) . . ?
C22 C20 P1 109.7(2) . . ?
C24 C23 P1 109.0(3) . . ?
C25 C23 P1 111.3(2) . . ?
C25 C23 C24 110.4(4) . . ?
N3 C27 C26 119.0(2) . . ?
N3 C27 C28 124.3(2) . . ?
C28 C27 C26 116.7(2) . . ?
C27 C28 C29 129.8(2) . . ?
N4 C29 C28 123.3(2) . . ?
N4 C29 C30 121.2(2) . . ?
C28 C29 C30 115.6(2) . . ?
C32 C31 N3 119.6(2) . . ?
C36 C31 N3 119.6(2) . . ?
C36 C31 C32 120.7(2) . . ?
C31 C32 C37 121.3(2) . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 C37 120.1(3) . . ?
C34 C33 C32 121.4(3) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 121.6(3) . . ?
C31 C36 C40 122.0(2) . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C40 119.8(3) . . ?
C32 C37 C38 109.5(3) . . ?
C32 C37 C39 113.2(3) . . ?
C39 C37 C38 111.1(3) . . ?
C36 C40 C41 111.5(2) . . ?
C36 C40 C42 110.8(2) . . ?
C42 C40 C41 110.7(3) . . ?
N4 C43 C44 111.8(2) . . ?
C43 C44 P2 112.62(19) . . ?
C46 C45 P2 111.0(2) . . ?
C46 C45 C47 111.1(3) . . ?
C47 C45 P2 108.9(2) . . ?
C49 C48 P2 116.2(2) . . ?
C49 C48 C50 111.4(3) . . ?
C50 C48 P2 108.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2099546'
loop_
_audit_author_name
_audit_author_address
'Shengjie Jiang'
;Soochow University
China
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_vrf_PLAT910_Complex_2a          
;
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_date             2021-06-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H76 N4 P2 Zn2, C7 H8'
_chemical_formula_sum            'C69 H84 N4 P2 Zn2'
_chemical_formula_weight         1162.08
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5584(5)
_cell_length_b                   13.8088(5)
_cell_length_c                   21.0026(9)
_cell_angle_alpha                103.7740(10)
_cell_angle_beta                 93.3920(10)
_cell_angle_gamma                114.9870(10)
_cell_volume                     3153.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1102 before and 0.0725 after correction. The Ratio of minimum to maximum transmission is 0.8762. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            108875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11444
_reflns_number_total             14487
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.375
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         14487
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+6.2350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C64
 1.51 with sigma of 0.02
 C64-C65 = C64-C69 = C66-C67
 1.39 with sigma of 0.02
 C65-C66 = C67-C68 = C68-C69
 1.38 with sigma of 0.02
 C64-C66
 2.42 with sigma of 0.04
 C65-C67
 2.39 with sigma of 0.04
 C64-C68
 2.41 with sigma of 0.04
 C66-C68 = C67-C69
 2.4 with sigma of 0.04
 C63-C65 = C63-C69
 2.52 with sigma of 0.04
 C64-C65 \\sim C65-C66 \\sim C66-C67 \\sim C67-C68 \\sim C68-C69 \\sim C69-C64
 with sigma of 0.02
 C64-C68 \\sim C64-C66 \\sim C69-C67 \\sim C65-C69 \\sim C66-C68 \\sim C65-C67
 with sigma of 0.04
 C63-C69 \\sim C63-C65
 with sigma of 0.04
3. Restrained planarity
 C63, C64, C65, C66, C67, C68, C69
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C63, C64, C65, C66, C67, C68, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C57(H57), C60(H60)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C37(H37A,H37B), C38(H38A,H38B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C34(H34), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69)
6.d Fitted hexagon refined as free rotating group:
 C64(C65,C66,C67,C68,C69)
6.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C36(H36A,H36B,
 H36C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.93578(3) 0.76315(3) 0.80193(2) 0.01809(9) Uani 1 1 d . . . . .
Zn2 Zn 0.72602(3) 0.68606(3) 0.79623(2) 0.01638(9) Uani 1 1 d . . . . .
P1 P 0.87753(7) 1.09285(6) 0.74211(4) 0.02478(17) Uani 1 1 d . . . . .
P2 P 0.66998(7) 0.57090(6) 0.53058(4) 0.02028(15) Uani 1 1 d . . . . .
N1 N 1.0633(2) 0.7138(2) 0.79939(13) 0.0213(5) Uani 1 1 d . . . . .
N2 N 1.0432(2) 0.91936(19) 0.80138(12) 0.0203(5) Uani 1 1 d . . . . .
N3 N 0.6175(2) 0.64735(19) 0.86096(11) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.5964(2) 0.64767(19) 0.72095(11) 0.0170(4) Uani 1 1 d . . . . .
C1 C 1.2575(3) 0.7255(3) 0.7780(2) 0.0383(8) Uani 1 1 d . . . . .
H1A H 1.285659 0.719743 0.820836 0.057 Uiso 1 1 calc R U . . .
H1B H 1.325717 0.773745 0.761514 0.057 Uiso 1 1 calc R U . . .
H1C H 1.217526 0.651051 0.745751 0.057 Uiso 1 1 calc R U . . .
C2 C 1.1709(3) 0.7747(2) 0.78716(16) 0.0234(6) Uani 1 1 d . . . . .
C3 C 1.2113(3) 0.8834(2) 0.78208(15) 0.0237(6) Uani 1 1 d . . . . .
H3 H 1.288724 0.914946 0.771244 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1542(3) 0.9528(2) 0.79064(14) 0.0212(6) Uani 1 1 d . . . . .
C5 C 1.2284(3) 1.0689(2) 0.78568(16) 0.0274(6) Uani 1 1 d . . . . .
H5A H 1.187594 1.081582 0.749615 0.041 Uiso 1 1 calc R U . . .
H5B H 1.306600 1.076478 0.776284 0.041 Uiso 1 1 calc R U . . .
H5C H 1.239133 1.123882 0.827904 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9886(3) 0.9959(2) 0.80654(15) 0.0241(6) Uani 1 1 d . . . . .
H6A H 1.050648 1.073556 0.827545 0.029 Uiso 1 1 calc R U . . .
H6B H 0.927550 0.977955 0.835294 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9306(3) 0.9864(2) 0.73790(15) 0.0222(6) Uani 1 1 d . . . . .
H7A H 0.862382 0.911252 0.719247 0.027 Uiso 1 1 calc R U . . .
H7B H 0.989299 0.995200 0.707598 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8000(3) 1.0520(3) 0.65603(17) 0.0289(7) Uani 1 1 d . . . . .
C9 C 0.7998(4) 0.9694(3) 0.60385(18) 0.0381(8) Uani 1 1 d . . . . .
H9 H 0.839236 0.926761 0.611866 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7427(4) 0.9478(4) 0.53966(19) 0.0474(10) Uani 1 1 d . . . . .
H10 H 0.742742 0.890344 0.504205 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6857(4) 1.0101(4) 0.5274(2) 0.0458(10) Uani 1 1 d . . . . .
H11 H 0.646911 0.995684 0.483601 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6856(5) 1.0918(4) 0.5784(2) 0.0584(12) Uani 1 1 d . . . . .
H12 H 0.646753 1.134650 0.570087 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7421(4) 1.1129(4) 0.6426(2) 0.0520(11) Uani 1 1 d . . . . .
H13 H 0.741066 1.170100 0.677818 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7484(3) 1.0458(2) 0.78388(15) 0.0250(6) Uani 1 1 d . . . . .
C15 C 0.7201(3) 1.1268(3) 0.82094(17) 0.0327(7) Uani 1 1 d . . . . .
H15 H 0.768677 1.203290 0.824989 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6212(3) 1.0965(3) 0.85209(18) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.601690 1.152292 0.876383 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5512(3) 0.9860(3) 0.84804(17) 0.0350(7) Uani 1 1 d . . . . .
H17 H 0.484082 0.965849 0.869676 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5795(3) 0.9042(3) 0.81208(18) 0.0323(7) Uani 1 1 d . . . . .
H18 H 0.532450 0.828081 0.809616 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6768(3) 0.9343(3) 0.77979(17) 0.0285(7) Uani 1 1 d . . . . .
H19 H 0.694948 0.878074 0.754561 0.034 Uiso 1 1 calc R U . . .
C20 C 1.0460(2) 0.6125(2) 0.81492(15) 0.0214(6) Uani 1 1 d . . . . .
C21 C 1.0788(3) 0.6184(2) 0.88134(15) 0.0233(6) Uani 1 1 d . . . . .
C22 C 1.0651(3) 0.5208(3) 0.89618(17) 0.0283(7) Uani 1 1 d . . . . .
H22 H 1.087024 0.523868 0.940940 0.034 Uiso 1 1 calc R U . . .
C23 C 1.0201(3) 0.4200(3) 0.84686(17) 0.0292(7) Uani 1 1 d . . . . .
H23 H 1.012349 0.354602 0.857693 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9866(3) 0.4146(3) 0.78172(17) 0.0280(7) Uani 1 1 d . . . . .
H24 H 0.955194 0.344883 0.748143 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9978(3) 0.5095(2) 0.76429(16) 0.0245(6) Uani 1 1 d . . . . .
C26 C 1.1278(3) 0.7272(3) 0.93729(16) 0.0282(7) Uani 1 1 d . . . . .
H26 H 1.134229 0.787500 0.916933 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0418(5) 0.7205(4) 0.9858(3) 0.0640(14) Uani 1 1 d . . . . .
H27A H 0.963870 0.704036 0.961949 0.096 Uiso 1 1 calc R U . . .
H27B H 1.073181 0.792023 1.020734 0.096 Uiso 1 1 calc R U . . .
H27C H 1.032804 0.661139 1.006125 0.096 Uiso 1 1 calc R U . . .
C28 C 1.2518(4) 0.7585(4) 0.9725(3) 0.0659(15) Uani 1 1 d . . . . .
H28A H 1.247742 0.702253 0.994558 0.099 Uiso 1 1 calc R U . . .
H28B H 1.282935 0.831608 1.005857 0.099 Uiso 1 1 calc R U . . .
H28C H 1.304935 0.761813 0.939852 0.099 Uiso 1 1 calc R U . . .
C29 C 0.9558(3) 0.4988(3) 0.69279(16) 0.0295(7) Uani 1 1 d . . . . .
H29 H 0.980618 0.575452 0.688183 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8204(3) 0.4349(3) 0.67513(18) 0.0365(8) Uani 1 1 d . . . . .
H30A H 0.794098 0.428826 0.628858 0.055 Uiso 1 1 calc R U . . .
H30B H 0.785311 0.474706 0.704880 0.055 Uiso 1 1 calc R U . . .
H30C H 0.794539 0.360017 0.680270 0.055 Uiso 1 1 calc R U . . .
C31 C 1.0093(4) 0.4386(4) 0.6426(2) 0.0492(10) Uani 1 1 d . . . . .
H31A H 0.981537 0.361631 0.644466 0.074 Uiso 1 1 calc R U . . .
H31B H 1.096703 0.477964 0.654098 0.074 Uiso 1 1 calc R U . . .
H31C H 0.983600 0.437979 0.597485 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4252(3) 0.5833(3) 0.89940(15) 0.0273(6) Uani 1 1 d . . . . .
H32A H 0.430477 0.521719 0.912506 0.041 Uiso 1 1 calc R U . . .
H32B H 0.341754 0.561473 0.881732 0.041 Uiso 1 1 calc R U . . .
H32C H 0.454908 0.649308 0.938335 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4999(2) 0.6102(2) 0.84637(13) 0.0174(5) Uani 1 1 d . . . . .
C34 C 0.4382(2) 0.5920(2) 0.78391(14) 0.0190(5) Uani 1 1 d . . . . .
H34 H 0.354276 0.565412 0.780650 0.023 Uiso 1 1 calc R U . . .
C35 C 0.4815(2) 0.6071(2) 0.72509(14) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.3875(3) 0.5757(3) 0.66504(15) 0.0284(7) Uani 1 1 d . . . . .
H36A H 0.394493 0.643565 0.654778 0.043 Uiso 1 1 calc R U . . .
H36B H 0.307867 0.535885 0.674927 0.043 Uiso 1 1 calc R U . . .
H36C H 0.399503 0.527485 0.626642 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6313(3) 0.6621(2) 0.65704(13) 0.0200(5) Uani 1 1 d . . . . .
H37A H 0.711109 0.726781 0.665592 0.024 Uiso 1 1 calc R U . . .
H37B H 0.573705 0.678327 0.632869 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6353(3) 0.5584(2) 0.61348(14) 0.0228(6) Uani 1 1 d . . . . .
H38A H 0.557029 0.492896 0.607526 0.027 Uiso 1 1 calc R U . . .
H38B H 0.696513 0.544997 0.636643 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8248(3) 0.6796(2) 0.54940(15) 0.0230(6) Uani 1 1 d . . . . .
C40 C 0.9052(3) 0.7115(3) 0.60825(16) 0.0284(7) Uani 1 1 d . . . . .
H40 H 0.880036 0.676154 0.642031 0.034 Uiso 1 1 calc R U . . .
C41 C 1.0214(3) 0.7941(3) 0.61764(18) 0.0359(8) Uani 1 1 d . . . . .
H41 H 1.074848 0.815970 0.658071 0.043 Uiso 1 1 calc R U . . .
C42 C 1.0596(3) 0.8449(3) 0.5685(2) 0.0430(9) Uani 1 1 d . . . . .
H42 H 1.139511 0.901019 0.574963 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9819(4) 0.8141(3) 0.5099(2) 0.0459(9) Uani 1 1 d . . . . .
H43 H 1.008525 0.848638 0.475997 0.055 Uiso 1 1 calc R U . . .
C44 C 0.8648(3) 0.7327(3) 0.50058(18) 0.0339(7) Uani 1 1 d . . . . .
H44 H 0.811295 0.712865 0.460503 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6884(3) 0.4437(3) 0.49938(14) 0.0226(6) Uani 1 1 d . . . . .
C46 C 0.7938(3) 0.4459(3) 0.48040(16) 0.0290(7) Uani 1 1 d . . . . .
H46 H 0.862171 0.515391 0.487402 0.035 Uiso 1 1 calc R U . . .
C47 C 0.7994(4) 0.3472(3) 0.45139(19) 0.0399(8) Uani 1 1 d . . . . .
H47 H 0.871782 0.349550 0.439036 0.048 Uiso 1 1 calc R U . . .
C48 C 0.7005(4) 0.2459(3) 0.4404(2) 0.0428(9) Uani 1 1 d . . . . .
H48 H 0.704686 0.178600 0.420195 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5945(3) 0.2420(3) 0.45880(19) 0.0365(8) Uani 1 1 d . . . . .
H49 H 0.526064 0.172280 0.451227 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5897(3) 0.3408(3) 0.48831(16) 0.0287(7) Uani 1 1 d . . . . .
H50 H 0.517513 0.338195 0.501199 0.034 Uiso 1 1 calc R U . . .
C51 C 0.6693(2) 0.6587(2) 0.92678(13) 0.0196(5) Uani 1 1 d . . . . .
C52 C 0.6793(3) 0.5674(3) 0.94011(14) 0.0225(6) Uani 1 1 d . . . . .
C53 C 0.7347(3) 0.5821(3) 1.00335(15) 0.0284(7) Uani 1 1 d . . . . .
H53 H 0.741339 0.521023 1.013288 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7805(3) 0.6840(3) 1.05223(16) 0.0328(7) Uani 1 1 d . . . . .
H54 H 0.818389 0.692496 1.095112 0.039 Uiso 1 1 calc R U . . .
C55 C 0.7708(3) 0.7727(3) 1.03824(16) 0.0320(7) Uani 1 1 d . . . . .
H55 H 0.803298 0.842607 1.071654 0.038 Uiso 1 1 calc R U . . .
C56 C 0.7142(3) 0.7619(3) 0.97602(15) 0.0261(6) Uani 1 1 d . . . . .
C57 C 0.7017(4) 0.8608(3) 0.96310(17) 0.0367(8) Uani 1 1 d . . . . .
H57 H 0.652750 0.834690 0.917601 0.044 Uiso 1 1 calc R U . . .
C58 C 0.6371(4) 0.9049(4) 1.0127(2) 0.0510(10) Uani 1 1 d . . . . .
H58A H 0.685512 0.935314 1.057565 0.076 Uiso 1 1 calc R U . . .
H58B H 0.559637 0.843751 1.012365 0.076 Uiso 1 1 calc R U . . .
H58C H 0.624608 0.963752 1.000195 0.076 Uiso 1 1 calc R U . . .
C59 C 0.8230(5) 0.9545(3) 0.9635(3) 0.0645(14) Uani 1 1 d . . . . .
H59A H 0.811556 1.010844 0.947112 0.097 Uiso 1 1 calc R U . . .
H59B H 0.866693 0.923962 0.934666 0.097 Uiso 1 1 calc R U . . .
H59C H 0.868761 0.989084 1.009131 0.097 Uiso 1 1 calc R U . . .
C60 C 0.6329(3) 0.4559(3) 0.88718(15) 0.0252(6) Uani 1 1 d . . . . .
H60 H 0.588394 0.459671 0.847519 0.030 Uiso 1 1 calc R U . . .
C61 C 0.5466(3) 0.3594(3) 0.91031(19) 0.0348(7) Uani 1 1 d . . . . .
H61A H 0.509852 0.291218 0.872634 0.052 Uiso 1 1 calc R U . . .
H61B H 0.484167 0.377324 0.927495 0.052 Uiso 1 1 calc R U . . .
H61C H 0.590302 0.347792 0.945630 0.052 Uiso 1 1 calc R U . . .
C62 C 0.7369(3) 0.4339(3) 0.86522(19) 0.0386(8) Uani 1 1 d . . . . .
H62A H 0.789086 0.494394 0.848266 0.058 Uiso 1 1 calc R U . . .
H62B H 0.705544 0.362759 0.829978 0.058 Uiso 1 1 calc R U . . .
H62C H 0.782694 0.430527 0.903374 0.058 Uiso 1 1 calc R U . . .
C63 C 1.4988(5) 1.2518(6) 0.6832(5) 0.136(4) Uani 1 1 d D U . . .
H63A H 1.504325 1.193637 0.700237 0.204 Uiso 1 1 calc R U . . .
H63B H 1.556032 1.325456 0.712356 0.204 Uiso 1 1 calc R U . . .
H63C H 1.517000 1.243271 0.638027 0.204 Uiso 1 1 calc R U . . .
C64 C 1.3715(2) 1.2409(3) 0.6814(2) 0.091(2) Uani 1 1 d DG U . . .
C65 C 1.2841(3) 1.1524(3) 0.63103(18) 0.0866(18) Uani 1 1 d DG U . . .
H65 H 1.304280 1.101959 0.601225 0.104 Uiso 1 1 calc R U . . .
C66 C 1.1670(3) 1.1378(3) 0.62426(16) 0.0776(15) Uani 1 1 d DG U . . .
H66 H 1.107229 1.077264 0.589832 0.093 Uiso 1 1 calc R U . . .
C67 C 1.1374(2) 1.2116(3) 0.66786(18) 0.0691(13) Uani 1 1 d DG U . . .
H67 H 1.057417 1.201566 0.663237 0.083 Uiso 1 1 calc R U . . .
C68 C 1.2249(3) 1.3001(3) 0.71824(17) 0.0709(15) Uani 1 1 d DG U . . .
H68 H 1.204655 1.350564 0.748036 0.085 Uiso 1 1 calc R U . . .
C69 C 1.3419(3) 1.3148(2) 0.72500(19) 0.0718(15) Uani 1 1 d DG U . . .
H69 H 1.401707 1.375261 0.759431 0.086 Uiso 1 1 calc R U . . .


_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 Zn2 2.3705(4) . ?
Zn1 N1 1.987(2) . ?
Zn1 N2 2.007(2) . ?
Zn2 N3 1.986(2) . ?
Zn2 N4 2.000(2) . ?
P1 C7 1.840(3) . ?
P1 C8 1.838(3) . ?
P1 C14 1.836(3) . ?
P2 C38 1.850(3) . ?
P2 C39 1.830(3) . ?
P2 C45 1.839(3) . ?
N1 C2 1.335(4) . ?
N1 C20 1.442(3) . ?
N2 C4 1.322(4) . ?
N2 C6 1.471(4) . ?
N3 C33 1.330(4) . ?
N3 C51 1.436(3) . ?
N4 C35 1.326(4) . ?
N4 C37 1.469(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(4) . ?
C2 C3 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C4 C5 1.509(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.380(5) . ?
C8 C13 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(4) . ?
C14 C19 1.395(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(4) . ?
C20 C25 1.413(4) . ?
C21 C22 1.397(4) . ?
C21 C26 1.519(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(4) . ?
C25 C29 1.513(4) . ?
C26 H26 1.0000 . ?
C26 C27 1.518(5) . ?
C26 C28 1.518(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.519(5) . ?
C29 C31 1.547(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.511(4) . ?
C33 C34 1.394(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.404(4) . ?
C35 C36 1.517(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.400(4) . ?
C39 C44 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C50 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.408(4) . ?
C51 C56 1.403(4) . ?
C52 C53 1.390(4) . ?
C52 C60 1.516(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(4) . ?
C56 C57 1.523(5) . ?
C57 H57 1.0000 . ?
C57 C58 1.526(6) . ?
C57 C59 1.524(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.529(4) . ?
C60 C62 1.533(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.538(6) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn2 139.02(7) . . ?
N1 Zn1 N2 95.00(10) . . ?
N2 Zn1 Zn2 125.70(7) . . ?
N3 Zn2 Zn1 134.88(7) . . ?
N3 Zn2 N4 95.00(9) . . ?
N4 Zn2 Zn1 129.99(7) . . ?
C8 P1 C7 101.66(14) . . ?
C14 P1 C7 103.31(14) . . ?
C14 P1 C8 99.87(15) . . ?
C39 P2 C38 103.60(14) . . ?
C39 P2 C45 101.66(14) . . ?
C45 P2 C38 99.88(13) . . ?
C2 N1 Zn1 122.42(19) . . ?
C2 N1 C20 116.5(2) . . ?
C20 N1 Zn1 120.97(18) . . ?
C4 N2 Zn1 124.0(2) . . ?
C4 N2 C6 119.3(2) . . ?
C6 N2 Zn1 116.40(19) . . ?
C33 N3 Zn2 123.64(18) . . ?
C33 N3 C51 118.6(2) . . ?
C51 N3 Zn2 117.79(17) . . ?
C35 N4 Zn2 123.78(18) . . ?
C35 N4 C37 118.7(2) . . ?
C37 N4 Zn2 117.45(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.1(3) . . ?
N1 C2 C3 124.8(3) . . ?
C3 C2 C1 116.1(3) . . ?
C2 C3 H3 115.2 . . ?
C2 C3 C4 129.6(3) . . ?
C4 C3 H3 115.2 . . ?
N2 C4 C3 123.0(3) . . ?
N2 C4 C5 121.9(3) . . ?
C3 C4 C5 115.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
N2 C6 C7 111.0(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
P1 C7 H7A 109.3 . . ?
P1 C7 H7B 109.3 . . ?
C6 C7 P1 111.6(2) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 P1 125.0(3) . . ?
C9 C8 C13 118.2(3) . . ?
C13 C8 P1 116.7(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 P1 117.6(2) . . ?
C15 C14 C19 118.6(3) . . ?
C19 C14 P1 123.9(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 N1 118.6(3) . . ?
C21 C20 C25 120.7(3) . . ?
C25 C20 N1 120.7(3) . . ?
C20 C21 C26 122.0(3) . . ?
C22 C21 C20 118.7(3) . . ?
C22 C21 C26 119.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C29 122.2(3) . . ?
C24 C25 C20 118.3(3) . . ?
C24 C25 C29 119.5(3) . . ?
C21 C26 H26 107.6 . . ?
C27 C26 C21 110.4(3) . . ?
C27 C26 H26 107.6 . . ?
C28 C26 C21 111.8(3) . . ?
C28 C26 H26 107.6 . . ?
C28 C26 C27 111.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.5 . . ?
C25 C29 C30 110.1(3) . . ?
C25 C29 C31 112.6(3) . . ?
C30 C29 H29 108.5 . . ?
C30 C29 C31 108.6(3) . . ?
C31 C29 H29 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N3 C33 C32 119.5(2) . . ?
N3 C33 C34 124.2(2) . . ?
C34 C33 C32 116.3(2) . . ?
C33 C34 H34 115.2 . . ?
C33 C34 C35 129.7(3) . . ?
C35 C34 H34 115.2 . . ?
N4 C35 C34 123.6(3) . . ?
N4 C35 C36 120.8(3) . . ?
C34 C35 C36 115.6(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
N4 C37 C38 112.0(2) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
P2 C38 H38A 109.0 . . ?
P2 C38 H38B 109.0 . . ?
C37 C38 P2 112.9(2) . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 P2 124.8(2) . . ?
C44 C39 P2 116.9(2) . . ?
C44 C39 C40 118.3(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(3) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 P2 122.8(2) . . ?
C50 C45 P2 118.4(2) . . ?
C50 C45 C46 118.5(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.3 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.3(3) . . ?
C49 C50 H50 119.4 . . ?
C52 C51 N3 119.4(3) . . ?
C56 C51 N3 119.7(3) . . ?
C56 C51 C52 120.8(3) . . ?
C51 C52 C60 121.5(3) . . ?
C53 C52 C51 118.3(3) . . ?
C53 C52 C60 120.2(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.4(3) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(3) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C57 121.7(3) . . ?
C55 C56 C51 118.5(3) . . ?
C55 C56 C57 119.8(3) . . ?
C56 C57 H57 107.7 . . ?
C56 C57 C58 112.3(3) . . ?
C56 C57 C59 111.2(4) . . ?
C58 C57 H57 107.7 . . ?
C59 C57 H57 107.7 . . ?
C59 C57 C58 110.2(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 107.8 . . ?
C52 C60 C61 112.4(3) . . ?
C52 C60 C62 110.5(3) . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C62 110.5(3) . . ?
C62 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C65 C64 C63 115.9(4) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 124.1(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 120.0 . . ?
C68 C69 C64 120.0 . . ?
C68 C69 H69 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 C1 -172.8(2) . . . . ?
Zn1 N1 C2 C3 7.3(4) . . . . ?
Zn1 N1 C20 C21 -90.0(3) . . . . ?
Zn1 N1 C20 C25 90.4(3) . . . . ?
Zn1 N2 C4 C3 -3.7(4) . . . . ?
Zn1 N2 C4 C5 175.4(2) . . . . ?
Zn1 N2 C6 C7 -86.8(3) . . . . ?
Zn2 N3 C33 C32 -179.8(2) . . . . ?
Zn2 N3 C33 C34 1.1(4) . . . . ?
Zn2 N3 C51 C52 -90.1(3) . . . . ?
Zn2 N3 C51 C56 87.0(3) . . . . ?
Zn2 N4 C35 C34 3.5(4) . . . . ?
Zn2 N4 C35 C36 -177.6(2) . . . . ?
Zn2 N4 C37 C38 87.4(3) . . . . ?
P1 C8 C9 C10 -177.1(3) . . . . ?
P1 C8 C13 C12 177.0(4) . . . . ?
P1 C14 C15 C16 178.0(3) . . . . ?
P1 C14 C19 C18 -179.3(3) . . . . ?
P2 C39 C40 C41 179.3(2) . . . . ?
P2 C39 C44 C43 -178.3(3) . . . . ?
P2 C45 C46 C47 -173.9(3) . . . . ?
P2 C45 C50 C49 173.7(3) . . . . ?
N1 C2 C3 C4 2.7(5) . . . . ?
N1 C20 C21 C22 -178.3(3) . . . . ?
N1 C20 C21 C26 2.1(4) . . . . ?
N1 C20 C25 C24 177.9(3) . . . . ?
N1 C20 C25 C29 -3.5(4) . . . . ?
N2 C6 C7 P1 -173.2(2) . . . . ?
N3 C33 C34 C35 0.1(5) . . . . ?
N3 C51 C52 C53 177.1(3) . . . . ?
N3 C51 C52 C60 -2.0(4) . . . . ?
N3 C51 C56 C55 -176.0(3) . . . . ?
N3 C51 C56 C57 4.4(5) . . . . ?
N4 C37 C38 P2 176.44(19) . . . . ?
C1 C2 C3 C4 -177.2(3) . . . . ?
C2 N1 C20 C21 86.3(3) . . . . ?
C2 N1 C20 C25 -93.3(3) . . . . ?
C2 C3 C4 N2 -4.7(5) . . . . ?
C2 C3 C4 C5 176.2(3) . . . . ?
C4 N2 C6 C7 87.1(3) . . . . ?
C6 N2 C4 C3 -177.1(3) . . . . ?
C6 N2 C4 C5 2.0(4) . . . . ?
C7 P1 C8 C9 -6.7(4) . . . . ?
C7 P1 C8 C13 176.4(3) . . . . ?
C7 P1 C14 C15 151.9(3) . . . . ?
C7 P1 C14 C19 -29.0(3) . . . . ?
C8 P1 C7 C6 -174.3(2) . . . . ?
C8 P1 C14 C15 -103.5(3) . . . . ?
C8 P1 C14 C19 75.6(3) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C11 C12 C13 C8 0.3(8) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
C14 P1 C7 C6 -71.1(2) . . . . ?
C14 P1 C8 C9 -112.6(3) . . . . ?
C14 P1 C8 C13 70.5(3) . . . . ?
C14 C15 C16 C17 1.5(5) . . . . ?
C15 C14 C19 C18 -0.2(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C14 1.2(5) . . . . ?
C19 C14 C15 C16 -1.2(5) . . . . ?
C20 N1 C2 C1 10.9(4) . . . . ?
C20 N1 C2 C3 -168.9(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C21 C26 C27 114.6(4) . . . . ?
C20 C21 C26 C28 -120.7(4) . . . . ?
C20 C25 C29 C30 -109.5(3) . . . . ?
C20 C25 C29 C31 129.1(3) . . . . ?
C21 C20 C25 C24 -1.6(4) . . . . ?
C21 C20 C25 C29 176.9(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C27 -65.1(4) . . . . ?
C22 C21 C26 C28 59.7(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C20 0.7(5) . . . . ?
C23 C24 C25 C29 -177.8(3) . . . . ?
C24 C25 C29 C30 69.0(4) . . . . ?
C24 C25 C29 C31 -52.3(4) . . . . ?
C25 C20 C21 C22 1.3(4) . . . . ?
C25 C20 C21 C26 -178.4(3) . . . . ?
C26 C21 C22 C23 179.6(3) . . . . ?
C32 C33 C34 C35 -179.0(3) . . . . ?
C33 N3 C51 C52 89.0(3) . . . . ?
C33 N3 C51 C56 -93.9(3) . . . . ?
C33 C34 C35 N4 -2.7(5) . . . . ?
C33 C34 C35 C36 178.4(3) . . . . ?
C35 N4 C37 C38 -90.6(3) . . . . ?
C37 N4 C35 C34 -178.7(3) . . . . ?
C37 N4 C35 C36 0.2(4) . . . . ?
C38 P2 C39 C40 20.6(3) . . . . ?
C38 P2 C39 C44 -160.4(2) . . . . ?
C38 P2 C45 C46 -121.3(3) . . . . ?
C38 P2 C45 C50 65.0(3) . . . . ?
C39 P2 C38 C37 67.4(2) . . . . ?
C39 P2 C45 C46 -15.0(3) . . . . ?
C39 P2 C45 C50 171.3(2) . . . . ?
C39 C40 C41 C42 -1.0(5) . . . . ?
C40 C39 C44 C43 0.7(5) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C39 -1.2(6) . . . . ?
C44 C39 C40 C41 0.4(5) . . . . ?
C45 P2 C38 C37 172.1(2) . . . . ?
C45 P2 C39 C40 -82.7(3) . . . . ?
C45 P2 C39 C44 96.3(3) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C45 C50 C49 -0.3(5) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C48 C49 C50 C45 0.5(5) . . . . ?
C50 C45 C46 C47 -0.3(5) . . . . ?
C51 N3 C33 C32 1.2(4) . . . . ?
C51 N3 C33 C34 -177.9(3) . . . . ?
C51 C52 C53 C54 -0.7(5) . . . . ?
C51 C52 C60 C61 -125.8(3) . . . . ?
C51 C52 C60 C62 110.3(3) . . . . ?
C51 C56 C57 C58 122.9(4) . . . . ?
C51 C56 C57 C59 -113.1(4) . . . . ?
C52 C51 C56 C55 1.0(5) . . . . ?
C52 C51 C56 C57 -178.6(3) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C52 C60 C61 55.0(4) . . . . ?
C53 C52 C60 C62 -68.9(4) . . . . ?
C53 C54 C55 C56 0.9(5) . . . . ?
C54 C55 C56 C51 -1.5(5) . . . . ?
C54 C55 C56 C57 178.1(3) . . . . ?
C55 C56 C57 C58 -56.7(5) . . . . ?
C55 C56 C57 C59 67.3(4) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?
C56 C51 C52 C60 -179.1(3) . . . . ?
C60 C52 C53 C54 178.4(3) . . . . ?
C63 C64 C65 C66 -178.1(4) . . . . ?
C63 C64 C69 C68 178.0(5) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C64 0.0 . . . . ?
C69 C64 C65 C66 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
