# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mZnH
_database_code_depnum_ccdc_archive 'CCDC 1844989'
loop_
_audit_author_name
_audit_author_address
'Sergey E. Nefedov'
;IGIC
Russia
;
_audit_update_record             
;
2018-05-23 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H29 N4 O3 P Zn'
_chemical_formula_weight         661.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2709(17)
_cell_length_b                   10.9305(16)
_cell_length_c                   13.289(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.961(2)
_cell_angle_gamma                90
_cell_volume                     1538.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4537
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.19

_exptl_crystal_description       prizm
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            18125
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8851
_reflns_number_gt                7021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.988(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8851
_refine_ls_number_parameters     397
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74494(4) 0.20152(6) 0.35127(3) 0.02880(12) Uani 1 1 d . . . . .
P1 P 0.97909(10) 0.00282(10) 0.35408(8) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.6905(3) 0.1928(4) 0.1857(3) 0.0370(8) Uani 1 1 d . . . . .
N2 N 0.5998(3) 0.0828(4) 0.3438(3) 0.0400(9) Uani 1 1 d . . . . .
N3 N 0.7635(3) 0.2408(3) 0.5076(3) 0.0297(8) Uani 1 1 d . . . . .
N4 N 0.8503(3) 0.3544(3) 0.3504(3) 0.0281(7) Uani 1 1 d . . . . .
O1 O 0.8893(3) 0.0738(3) 0.3888(2) 0.0376(7) Uani 1 1 d . . . . .
O2 O 0.9104(3) -0.0785(3) 0.2536(2) 0.0367(7) Uani 1 1 d . . . . .
O3 O 1.0624(3) 0.0812(3) 0.3055(2) 0.0371(7) Uani 1 1 d . . . . .
C1 C 0.7458(5) 0.2554(5) 0.1230(4) 0.0421(11) Uani 1 1 d . . . . .
C2 C 0.6953(5) 0.2069(8) 0.0147(4) 0.0581(13) Uani 1 1 d . . . . .
H2A H 0.7177 0.2324 -0.0448 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6121(6) 0.1203(6) 0.0141(4) 0.0619(16) Uani 1 1 d . . . . .
H3A H 0.5640 0.0729 -0.0459 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6084(4) 0.1117(5) 0.1204(4) 0.0457(12) Uani 1 1 d . . . . .
C5 C 0.5349(4) 0.0312(5) 0.1534(4) 0.0508(14) Uani 1 1 d . . . . .
H5A H 0.4817 -0.0211 0.0998 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5294(4) 0.0173(6) 0.2558(5) 0.0484(13) Uani 1 1 d . . . . .
C7 C 0.4512(6) -0.0680(6) 0.2866(6) 0.0666(18) Uani 1 1 d . . . . .
H7A H 0.3930 -0.1238 0.2406 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4748(5) -0.0551(6) 0.3908(5) 0.0581(15) Uani 1 1 d . . . . .
H8A H 0.4367 -0.0998 0.4331 0.070 Uiso 1 1 calc R U . . .
C9 C 0.5695(4) 0.0399(4) 0.4284(4) 0.0426(11) Uani 1 1 d . . . . .
C10 C 0.6216(4) 0.0812(4) 0.5339(4) 0.0406(11) Uani 1 1 d . . . . .
C11 C 0.5751(6) 0.0240(5) 0.6149(5) 0.0550(15) Uani 1 1 d . . . . .
C12 C 0.6089(14) -0.0807(11) 0.6554(12) 0.0637(15) Uani 0.5 1 d . . P A 1
H12A H 0.6673 -0.1278 0.6344 0.076 Uiso 0.5 1 calc R U P A 1
C13 C 0.5580(14) -0.1282(12) 0.7336(12) 0.0637(15) Uani 0.5 1 d . . P A 1
H13A H 0.5897 -0.2020 0.7708 0.076 Uiso 0.5 1 calc R U P A 1
C14 C 0.4657(16) -0.0666(14) 0.7528(14) 0.0637(15) Uani 0.5 1 d . . P A 1
H14A H 0.4289 -0.0996 0.8014 0.076 Uiso 0.5 1 calc R U P A 1
C15 C 0.4239(14) 0.0399(13) 0.7055(12) 0.0637(15) Uani 0.5 1 d . . P A 1
H15A H 0.3586 0.0821 0.7212 0.076 Uiso 0.5 1 calc R U P A 1
C16 C 0.475(2) 0.0896(14) 0.6339(19) 0.0637(15) Uani 0.5 1 d . . P A 1
H16A H 0.4439 0.1645 0.5983 0.076 Uiso 0.5 1 calc R U P A 1
C12A C 0.6709(14) -0.0626(11) 0.6993(11) 0.0637(15) Uani 0.5 1 d . . P A 2
H12B H 0.7535 -0.0733 0.6968 0.076 Uiso 0.5 1 calc R U P A 2
C13A C 0.6374(14) -0.1228(11) 0.7766(11) 0.0637(15) Uani 0.5 1 d . . P A 2
H13B H 0.6934 -0.1766 0.8267 0.076 Uiso 0.5 1 calc R U P A 2
C14A C 0.5168(16) -0.0997(12) 0.7764(13) 0.0637(15) Uani 0.5 1 d . . P A 2
H14B H 0.4870 -0.1494 0.8213 0.076 Uiso 0.5 1 calc R U P A 2
C15A C 0.4416(16) -0.0177(14) 0.7213(13) 0.0637(15) Uani 0.5 1 d . . P A 2
H15B H 0.3669 0.0034 0.7351 0.076 Uiso 0.5 1 calc R U P A 2
C16A C 0.4737(14) 0.0409(17) 0.6386(15) 0.071(6) Uani 0.5 1 d . . P A 2
H16C H 0.4147 0.0987 0.5961 0.085 Uiso 0.5 1 calc R U P A 2
C17 C 0.7117(4) 0.1741(4) 0.5708(4) 0.0338(10) Uani 1 1 d . . . . .
C18 C 0.7626(4) 0.2141(5) 0.6788(3) 0.0341(10) Uani 1 1 d . . . . .
H18A H 0.7429 0.1819 0.7376 0.041 Uiso 1 1 calc R U . . .
C19 C 0.8445(4) 0.3065(4) 0.6827(3) 0.0332(9) Uani 1 1 d . . . . .
H19A H 0.8919 0.3519 0.7442 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8455(4) 0.3224(3) 0.5742(3) 0.0261(8) Uani 1 1 d . . . . .
C21 C 1.0811(4) -0.0909(4) 0.4584(3) 0.0264(8) Uani 1 1 d . . . . .
C22 C 0.9152(4) 0.4265(4) 0.4355(3) 0.0282(8) Uani 1 1 d . . . . .
C23 C 0.9801(4) 0.5217(4) 0.3980(3) 0.0362(10) Uani 1 1 d . . . . .
H23A H 1.0308 0.5852 0.4402 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9551(5) 0.5033(5) 0.2926(3) 0.0392(10) Uani 1 1 d . . . . .
H24A H 0.9852 0.5512 0.2467 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8756(4) 0.3991(4) 0.2627(3) 0.0337(9) Uani 1 1 d . . . . .
C26 C 0.8321(4) 0.3512(4) 0.1589(3) 0.0371(10) Uani 1 1 d . . . . .
C27 C 0.8858(6) 0.4077(5) 0.0816(4) 0.0505(13) Uani 1 1 d . . . . .
C28 C 0.8328(15) 0.4808(14) -0.0023(10) 0.0606(12) Uani 0.5 1 d . . P B 1
H28A H 0.7460 0.5004 -0.0196 0.073 Uiso 0.5 1 calc R U P B 1
C29 C 0.8978(14) 0.5312(14) -0.0674(9) 0.0606(12) Uani 0.5 1 d . . P B 1
H29A H 0.8540 0.5771 -0.1297 0.073 Uiso 0.5 1 calc R U P B 1
C30 C 1.0235(14) 0.5120(16) -0.0381(10) 0.0606(12) Uani 0.5 1 d . . P B 1
H30A H 1.0667 0.5471 -0.0811 0.073 Uiso 0.5 1 calc R U P B 1
C31 C 1.0900(14) 0.4479(15) 0.0460(9) 0.0606(12) Uani 0.5 1 d . . P B 1
H31A H 1.1786 0.4397 0.0625 0.073 Uiso 0.5 1 calc R U P B 1
C32 C 1.0330(13) 0.3932(14) 0.1095(9) 0.0606(12) Uani 0.5 1 d . . P B 1
H32A H 1.0813 0.3468 0.1700 0.073 Uiso 0.5 1 calc R U P B 1
C28A C 0.8040(14) 0.5000(13) 0.0151(10) 0.0606(12) Uani 0.5 1 d D . P B 2
H28B H 0.7227 0.5164 0.0185 0.073 Uiso 0.5 1 calc R U P B 2
C29A C 0.8527(11) 0.5664(13) -0.0569(9) 0.0606(12) Uani 0.5 1 d D . P B 2
H29B H 0.8044 0.6061 -0.1215 0.073 Uiso 0.5 1 d R U P B 2
C30A C 0.9740(11) 0.5302(15) -0.0626(10) 0.0606(12) Uani 0.5 1 d D . P B 2
H30B H 1.0045 0.5640 -0.1150 0.073 Uiso 0.5 1 calc R U P B 2
C31A C 1.0413(13) 0.4483(15) 0.0080(10) 0.0606(12) Uani 0.5 1 d . . P B 2
H31B H 1.1280 0.4366 0.0178 0.073 Uiso 0.5 1 calc R U P B 2
C32A C 0.9836(14) 0.3782(15) 0.0689(9) 0.0606(12) Uani 0.5 1 d . . P B 2
H32B H 1.0236 0.3047 0.1013 0.073 Uiso 0.5 1 calc R U P B 2
C33 C 0.8133(5) -0.1631(5) 0.2568(4) 0.0485(12) Uani 1 1 d . . . . .
H33A H 0.7499 -0.1202 0.2802 0.058 Uiso 1 1 calc R U . . .
H33B H 0.8509 -0.2296 0.3084 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7519(6) -0.2151(7) 0.1474(5) 0.076(2) Uani 1 1 d . . . . .
H34A H 0.6876 -0.2746 0.1489 0.115 Uiso 1 1 calc R U . . .
H34B H 0.8157 -0.2557 0.1242 0.115 Uiso 1 1 calc R U . . .
H34C H 0.7122 -0.1491 0.0973 0.115 Uiso 1 1 calc R U . . .
C35 C 1.1839(6) 0.1353(5) 0.3714(5) 0.0566(14) Uani 1 1 d . . . . .
H35A H 1.2383 0.0704 0.4158 0.068 Uiso 1 1 calc R U . . .
H35B H 1.2270 0.1686 0.3236 0.068 Uiso 1 1 calc R U . . .
C36 C 1.1690(6) 0.2332(6) 0.4413(5) 0.0683(18) Uani 1 1 d . . . . .
H36A H 1.2511 0.2710 0.4784 0.103 Uiso 1 1 calc R U . . .
H36B H 1.1351 0.1990 0.4941 0.103 Uiso 1 1 calc R U . . .
H36C H 1.1106 0.2951 0.3983 0.103 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 N4 2.052(4) . ?
Zn1 N3 2.060(3) . ?
Zn1 N2 2.064(4) . ?
Zn1 O1 2.071(3) . ?
Zn1 N1 2.074(3) . ?
P1 O1 1.469(3) . ?
P1 O3 1.564(3) . ?
P1 O2 1.570(3) . ?
P1 C21 1.790(4) . ?
N1 C4 1.359(6) . ?
N1 C1 1.382(6) . ?
N2 C9 1.365(6) . ?
N2 C6 1.370(6) . ?
N3 C20 1.370(5) . ?
N3 C17 1.383(5) . ?
N4 C22 1.367(5) . ?
N4 C25 1.380(5) . ?
O2 C33 1.444(6) . ?
O3 C35 1.475(7) . ?
C1 C26 1.397(7) . ?
C1 C2 1.455(7) . ?
C2 C3 1.331(9) . ?
C3 C4 1.430(8) . ?
C4 C5 1.379(8) . ?
C5 C6 1.391(8) . ?
C6 C7 1.435(8) . ?
C7 C8 1.325(9) . ?
C8 C9 1.450(7) . ?
C9 C10 1.397(7) . ?
C10 C17 1.401(6) . ?
C10 C11 1.487(7) . ?
C11 C12 1.267(15) . ?
C11 C16A 1.298(16) . ?
C11 C16 1.43(2) . ?
C11 C12A 1.579(17) . ?
C12 C13 1.444(17) . ?
C13 C14 1.33(2) . ?
C14 C15 1.331(19) . ?
C15 C16 1.38(2) . ?
C12A C13A 1.377(16) . ?
C13A C14A 1.38(2) . ?
C14A C15A 1.28(2) . ?
C15A C16A 1.42(2) . ?
C17 C18 1.420(6) . ?
C18 C19 1.357(7) . ?
C19 C20 1.456(6) . ?
C20 C21 1.419(5) 2_756 ?
C21 C22 1.410(5) 2_746 ?
C21 C20 1.419(5) 2_746 ?
C22 C21 1.410(5) 2_756 ?
C22 C23 1.454(6) . ?
C23 C24 1.347(6) . ?
C24 C25 1.419(7) . ?
C25 C26 1.399(6) . ?
C26 C27 1.492(7) . ?
C27 C32A 1.214(15) . ?
C27 C28 1.335(15) . ?
C27 C28A 1.447(15) . ?
C27 C32 1.580(15) . ?
C28 C29 1.421(17) . ?
C29 C30 1.352(19) . ?
C30 C31 1.315(17) . ?
C31 C32 1.361(17) . ?
C28A C29A 1.4495(14) . ?
C29A C30A 1.4493(14) . ?
C30A C31A 1.331(19) . ?
C31A C32A 1.423(19) . ?
C33 C34 1.493(7) . ?
C35 C36 1.465(8) . ?

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
N4 Zn1 N3 88.61(13) . . ?
N4 Zn1 N2 164.21(14) . . ?
N3 Zn1 N2 89.17(14) . . ?
N4 Zn1 O1 98.16(14) . . ?
N3 Zn1 O1 95.57(13) . . ?
N2 Zn1 O1 97.61(15) . . ?
N4 Zn1 N1 89.67(16) . . ?
N3 Zn1 N1 165.92(14) . . ?
N2 Zn1 N1 88.69(16) . . ?
O1 Zn1 N1 98.51(13) . . ?
O1 P1 O3 114.56(19) . . ?
O1 P1 O2 111.91(18) . . ?
O3 P1 O2 98.62(17) . . ?
O1 P1 C21 112.86(18) . . ?
O3 P1 C21 108.41(18) . . ?
O2 P1 C21 109.52(18) . . ?
C4 N1 C1 106.7(4) . . ?
C4 N1 Zn1 126.7(4) . . ?
C1 N1 Zn1 125.9(3) . . ?
C9 N2 C6 106.8(4) . . ?
C9 N2 Zn1 126.4(3) . . ?
C6 N2 Zn1 126.0(4) . . ?
C20 N3 C17 106.4(3) . . ?
C20 N3 Zn1 127.0(3) . . ?
C17 N3 Zn1 125.7(3) . . ?
C22 N4 C25 106.7(3) . . ?
C22 N4 Zn1 127.7(3) . . ?
C25 N4 Zn1 125.4(3) . . ?
P1 O1 Zn1 148.1(2) . . ?
C33 O2 P1 119.7(3) . . ?
C35 O3 P1 122.8(3) . . ?
N1 C1 C26 124.8(4) . . ?
N1 C1 C2 108.1(5) . . ?
C26 C1 C2 127.1(5) . . ?
C3 C2 C1 107.6(5) . . ?
C2 C3 C4 107.4(5) . . ?
N1 C4 C5 124.4(5) . . ?
N1 C4 C3 110.2(5) . . ?
C5 C4 C3 125.4(5) . . ?
C4 C5 C6 127.8(5) . . ?
N2 C6 C5 124.8(5) . . ?
N2 C6 C7 109.2(5) . . ?
C5 C6 C7 126.0(5) . . ?
C8 C7 C6 107.8(5) . . ?
C7 C8 C9 107.3(5) . . ?
N2 C9 C10 125.3(4) . . ?
N2 C9 C8 108.9(5) . . ?
C10 C9 C8 125.8(5) . . ?
C9 C10 C17 126.3(4) . . ?
C9 C10 C11 117.3(4) . . ?
C17 C10 C11 116.4(4) . . ?
C12 C11 C16 121.2(10) . . ?
C12 C11 C10 123.9(8) . . ?
C16A C11 C10 132.3(10) . . ?
C16 C11 C10 114.4(9) . . ?
C16A C11 C12A 111.0(11) . . ?
C10 C11 C12A 116.2(6) . . ?
C11 C12 C13 119.7(12) . . ?
C14 C13 C12 118.8(13) . . ?
C15 C14 C13 121.7(14) . . ?
C14 C15 C16 120.5(15) . . ?
C15 C16 C11 117.6(16) . . ?
C13A C12A C11 121.4(11) . . ?
C12A C13A C14A 115.6(14) . . ?
C15A C14A C13A 126.1(14) . . ?
C14A C15A C16A 117.7(15) . . ?
C11 C16A C15A 126.9(18) . . ?
N3 C17 C10 125.1(4) . . ?
N3 C17 C18 110.1(4) . . ?
C10 C17 C18 124.8(4) . . ?
C19 C18 C17 107.6(4) . . ?
C18 C19 C20 106.6(4) . . ?
N3 C20 C21 124.9(3) . 2_756 ?
N3 C20 C19 109.3(3) . . ?
C21 C20 C19 125.8(4) 2_756 . ?
C22 C21 C20 125.0(4) 2_746 2_746 ?
C22 C21 P1 119.3(3) 2_746 . ?
C20 C21 P1 115.7(3) 2_746 . ?
N4 C22 C21 125.1(4) . 2_756 ?
N4 C22 C23 108.6(3) . . ?
C21 C22 C23 126.3(4) 2_756 . ?
C24 C23 C22 107.3(4) . . ?
C23 C24 C25 107.4(4) . . ?
N4 C25 C26 126.6(4) . . ?
N4 C25 C24 109.9(4) . . ?
C26 C25 C24 123.5(4) . . ?
C1 C26 C25 125.9(4) . . ?
C1 C26 C27 118.3(4) . . ?
C25 C26 C27 115.9(4) . . ?
C32A C27 C28A 121.3(8) . . ?
C32A C27 C26 125.9(8) . . ?
C28 C27 C26 130.7(8) . . ?
C28A C27 C26 112.7(6) . . ?
C28 C27 C32 112.9(9) . . ?
C26 C27 C32 115.9(6) . . ?
C27 C28 C29 124.3(12) . . ?
C30 C29 C28 118.1(12) . . ?
C31 C30 C29 124.4(13) . . ?
C30 C31 C32 120.5(14) . . ?
C31 C32 C27 119.4(10) . . ?
C27 C28A C29A 116.5(10) . . ?
C30A C29A C28A 118.3(11) . . ?
C31A C30A C29A 117.9(12) . . ?
C30A C31A C32A 120.1(12) . . ?
C27 C32A C31A 123.3(13) . . ?
O2 C33 C34 108.6(5) . . ?
C36 C35 O3 112.6(5) . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_mZn4me
_database_code_depnum_ccdc_archive 'CCDC 1844990'
loop_
_audit_author_name
_audit_author_address
'Sergey E. Nefedov'
;IGIC
Russia
;
_audit_update_record             
;
2018-05-23 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H132 N16 O12 P4 Zn4'
_chemical_formula_weight         2760.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   21.1528(7)
_cell_length_b                   21.1528(7)
_cell_length_c                   15.1147(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6762.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6993
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      24.88

_exptl_crystal_description       prizm
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            35445
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9858
_reflns_number_gt                6734
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.012(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9858
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76194(2) 0.44244(2) 0.01850(2) 0.02517(9) Uani 1 1 d . . . . .
P1 P 0.69086(4) 0.55765(4) -0.09369(6) 0.0320(2) Uani 1 1 d . . . . .
O1 O 0.71541(9) 0.52528(9) -0.01487(15) 0.0328(5) Uani 1 1 d . . . . .
O2 O 0.74110(12) 0.57248(11) -0.16684(15) 0.0440(6) Uani 1 1 d . . . . .
O3 O 0.64647(12) 0.51456(11) -0.15095(15) 0.0433(7) Uani 1 1 d . . . . .
N1 N 0.70686(12) 0.37775(12) -0.04941(16) 0.0260(6) Uani 1 1 d . . . . .
N2 N 0.82654(11) 0.44073(12) -0.08483(17) 0.0278(6) Uani 1 1 d . . . . .
N3 N 0.83118(12) 0.48229(12) 0.09816(18) 0.0294(6) Uani 1 1 d . . . . .
N4 N 0.71085(12) 0.42053(12) 0.13048(16) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.64974(15) 0.62955(15) -0.0670(2) 0.0270(8) Uani 1 1 d . . . . .
C2 C 0.65515(13) 0.34427(13) -0.0198(2) 0.0267(7) Uani 1 1 d . . . . .
C3 C 0.63250(16) 0.30369(16) -0.0904(2) 0.0381(9) Uani 1 1 d . . . . .
H3A H 0.5979 0.2751 -0.0872 0.046 Uiso 1 1 calc R U . . .
C4 C 0.66942(16) 0.31393(17) -0.1612(2) 0.0377(9) Uani 1 1 d . . . . .
H4A H 0.6657 0.2940 -0.2172 0.045 Uiso 1 1 calc R U . . .
C5 C 0.71582(15) 0.36067(15) -0.1368(2) 0.0280(8) Uani 1 1 d . . . . .
C6 C 0.76261(15) 0.38273(15) -0.1936(2) 0.0288(7) Uani 1 1 d . . . . .
C7 C 0.75621(15) 0.36540(15) -0.2895(2) 0.0294(8) Uani 1 1 d . . . . .
C8 C 0.71191(18) 0.39595(18) -0.3417(2) 0.0466(10) Uani 1 1 d . . . . .
H8A H 0.6865 0.4283 -0.3165 0.056 Uiso 1 1 calc R U . . .
C9 C 0.70401(18) 0.38021(19) -0.4298(2) 0.0514(11) Uani 1 1 d . . . . .
H9A H 0.6735 0.4020 -0.4645 0.062 Uiso 1 1 calc R U . . .
C10 C 0.74005(17) 0.33325(17) -0.4676(2) 0.0407(9) Uani 1 1 d . . . . .
C11 C 0.73216(19) 0.3133(2) -0.5640(2) 0.0561(11) Uani 1 1 d . . . . .
H11A H 0.7320 0.2670 -0.5679 0.084 Uiso 1 1 calc R U . . .
H11B H 0.7673 0.3301 -0.5991 0.084 Uiso 1 1 calc R U . . .
H11C H 0.6921 0.3298 -0.5870 0.084 Uiso 1 1 calc R U . . .
C12 C 0.78347(17) 0.30337(18) -0.4156(2) 0.0469(10) Uani 1 1 d . . . . .
H12A H 0.8085 0.2708 -0.4409 0.056 Uiso 1 1 calc R U . . .
C13 C 0.79249(16) 0.31873(17) -0.3268(2) 0.0427(10) Uani 1 1 d . . . . .
H13A H 0.8234 0.2972 -0.2926 0.051 Uiso 1 1 calc R U . . .
C14 C 0.81504(15) 0.41967(14) -0.1688(2) 0.0275(8) Uani 1 1 d . . . . .
C15 C 0.86534(15) 0.43933(16) -0.2268(2) 0.0325(8) Uani 1 1 d . . . . .
H15A H 0.8689 0.4307 -0.2883 0.039 Uiso 1 1 calc R U . . .
C16 C 0.90652(16) 0.47243(16) -0.1765(2) 0.0350(9) Uani 1 1 d . . . . .
H16A H 0.9447 0.4914 -0.1963 0.042 Uiso 1 1 calc R U . . .
C17 C 0.88220(15) 0.47380(15) -0.0883(2) 0.0310(8) Uani 1 1 d . . . . .
C18 C 0.90938(14) 0.50456(14) -0.0170(2) 0.0340(8) Uani 1 1 d . . . . .
H18A H 0.9480 0.5260 -0.0285 0.041 Uiso 1 1 calc R U . . .
C19 C 0.88711(16) 0.50783(16) 0.0691(2) 0.0335(9) Uani 1 1 d . . . . .
C20 C 0.91761(16) 0.54070(16) 0.1405(2) 0.0399(9) Uani 1 1 d . . . . .
H20A H 0.9568 0.5626 0.1379 0.048 Uiso 1 1 calc R U . . .
C21 C 0.88003(16) 0.53447(16) 0.2119(2) 0.0394(9) Uani 1 1 d . . . . .
H21A H 0.8878 0.5511 0.2693 0.047 Uiso 1 1 calc R U . . .
C22 C 0.82577(15) 0.49783(15) 0.1852(2) 0.0297(8) Uani 1 1 d . . . . .
C23 C 0.77455(16) 0.48083(15) 0.2395(2) 0.0300(8) Uani 1 1 d . . . . .
C24 C 0.77612(16) 0.50217(16) 0.3348(2) 0.0338(8) Uani 1 1 d . . . . .
C25 C 0.73560(18) 0.54737(17) 0.3661(2) 0.0442(9) Uani 1 1 d . . . . .
H25A H 0.7061 0.5661 0.3265 0.053 Uiso 1 1 calc R U . . .
C26 C 0.73628(19) 0.56657(18) 0.4534(2) 0.0521(11) Uani 1 1 d . . . . .
H26A H 0.7077 0.5984 0.4726 0.063 Uiso 1 1 calc R U . . .
C27 C 0.77804(18) 0.53999(18) 0.5130(2) 0.0500(10) Uani 1 1 d . . . . .
C28 C 0.7789(2) 0.5597(2) 0.6094(2) 0.0749(14) Uani 1 1 d . . . . .
H28A H 0.7899 0.5232 0.6463 0.112 Uiso 1 1 calc R U . . .
H28B H 0.7371 0.5754 0.6263 0.112 Uiso 1 1 calc R U . . .
H28C H 0.8103 0.5932 0.6179 0.112 Uiso 1 1 calc R U . . .
C29 C 0.81857(18) 0.49383(18) 0.4818(3) 0.0535(10) Uani 1 1 d . . . . .
H29A H 0.8472 0.4744 0.5218 0.064 Uiso 1 1 calc R U . . .
C30 C 0.81873(17) 0.47517(18) 0.3947(2) 0.0442(10) Uani 1 1 d . . . . .
H30A H 0.8478 0.4439 0.3752 0.053 Uiso 1 1 calc R U . . .
C31 C 0.72266(14) 0.44496(16) 0.21431(19) 0.0273(7) Uani 1 1 d . . . . .
C32 C 0.67425(16) 0.42339(16) 0.2739(2) 0.0348(9) Uani 1 1 d . . . . .
H32A H 0.6708 0.4335 0.3349 0.042 Uiso 1 1 calc R U . . .
C33 C 0.63482(16) 0.38640(16) 0.2275(2) 0.0360(9) Uani 1 1 d . . . . .
H33A H 0.5988 0.3649 0.2500 0.043 Uiso 1 1 calc R U . . .
C34 C 0.65736(15) 0.38525(15) 0.1365(2) 0.0280(8) Uani 1 1 d . . . . .
C35 C 0.7946(2) 0.6123(3) -0.1444(4) 0.097(2) Uani 1 1 d . . . . .
H35A H 0.7917 0.6238 -0.0811 0.116 Uiso 1 1 calc R U . . .
H35B H 0.8339 0.5876 -0.1526 0.116 Uiso 1 1 calc R U . . .
C36 C 0.7986(3) 0.6663(3) -0.1933(4) 0.106(2) Uani 1 1 d . . . . .
H36A H 0.8341 0.6919 -0.1721 0.159 Uiso 1 1 calc R U . . .
H36B H 0.7592 0.6904 -0.1874 0.159 Uiso 1 1 calc R U . . .
H36C H 0.8053 0.6555 -0.2557 0.159 Uiso 1 1 calc R U . . .
C37 C 0.59194(18) 0.4857(2) -0.1100(3) 0.0597(12) Uani 1 1 d . . . . .
H37A H 0.5618 0.5185 -0.0901 0.072 Uiso 1 1 calc R U . . .
H37B H 0.6049 0.4603 -0.0581 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5614(2) 0.4434(2) -0.1800(4) 0.0977(19) Uani 1 1 d . . . . .
H38A H 0.5294 0.4165 -0.1520 0.147 Uiso 1 1 calc R U . . .
H38B H 0.5938 0.4168 -0.2075 0.147 Uiso 1 1 calc R U . . .
H38C H 0.5413 0.4698 -0.2253 0.147 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 N4 2.061(2) . ?
Zn1 N1 2.070(3) . ?
Zn1 O1 2.0722(19) . ?
Zn1 N3 2.075(3) . ?
Zn1 N2 2.075(2) . ?
P1 O1 1.469(2) . ?
P1 O2 1.565(2) . ?
P1 O3 1.569(2) . ?
P1 C1 1.798(3) . ?
O2 C35 1.450(5) . ?
O3 C37 1.444(4) . ?
N1 C2 1.378(4) . ?
N1 C5 1.382(4) . ?
N2 C14 1.367(4) . ?
N2 C17 1.370(4) . ?
N3 C22 1.361(4) . ?
N3 C19 1.373(4) . ?
N4 C34 1.358(4) . ?
N4 C31 1.391(4) . ?
C1 C34 1.413(4) 4_655 ?
C1 C2 1.425(4) 4_655 ?
C2 C1 1.425(4) 3_565 ?
C2 C3 1.451(4) . ?
C3 C4 1.342(4) . ?
C4 C5 1.441(4) . ?
C5 C6 1.391(4) . ?
C6 C14 1.408(4) . ?
C6 C7 1.500(4) . ?
C7 C13 1.372(4) . ?
C7 C8 1.385(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.376(5) . ?
C10 C12 1.364(5) . ?
C10 C11 1.527(4) . ?
C12 C13 1.394(4) . ?
C14 C15 1.439(4) . ?
C15 C16 1.351(4) . ?
C16 C17 1.429(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.437(4) . ?
C20 C21 1.346(4) . ?
C21 C22 1.443(4) . ?
C22 C23 1.406(4) . ?
C23 C31 1.387(4) . ?
C23 C24 1.510(4) . ?
C24 C25 1.368(5) . ?
C24 C30 1.400(5) . ?
C25 C26 1.381(4) . ?
C26 C27 1.382(5) . ?
C27 C29 1.383(5) . ?
C27 C28 1.516(5) . ?
C29 C30 1.373(5) . ?
C31 C32 1.438(4) . ?
C32 C33 1.341(4) . ?
C33 C34 1.457(4) . ?
C34 C1 1.413(4) 3_565 ?
C35 C36 1.365(6) . ?
C37 C38 1.528(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
N4 Zn1 N1 87.90(10) . . ?
N4 Zn1 O1 98.10(9) . . ?
N1 Zn1 O1 99.85(9) . . ?
N4 Zn1 N3 89.13(10) . . ?
N1 Zn1 N3 162.51(10) . . ?
O1 Zn1 N3 97.64(9) . . ?
N4 Zn1 N2 163.60(10) . . ?
N1 Zn1 N2 89.20(10) . . ?
O1 Zn1 N2 98.30(9) . . ?
N3 Zn1 N2 88.80(10) . . ?
O1 P1 O2 115.24(13) . . ?
O1 P1 O3 112.83(13) . . ?
O2 P1 O3 97.65(14) . . ?
O1 P1 C1 112.54(13) . . ?
O2 P1 C1 108.52(14) . . ?
O3 P1 C1 109.01(14) . . ?
P1 O1 Zn1 139.42(13) . . ?
C35 O2 P1 118.7(3) . . ?
C37 O3 P1 119.2(2) . . ?
C2 N1 C5 106.6(3) . . ?
C2 N1 Zn1 128.7(2) . . ?
C5 N1 Zn1 124.7(2) . . ?
C14 N2 C17 106.5(3) . . ?
C14 N2 Zn1 126.0(2) . . ?
C17 N2 Zn1 125.8(2) . . ?
C22 N3 C19 106.6(3) . . ?
C22 N3 Zn1 126.9(2) . . ?
C19 N3 Zn1 125.6(2) . . ?
C34 N4 C31 107.0(2) . . ?
C34 N4 Zn1 128.0(2) . . ?
C31 N4 Zn1 124.8(2) . . ?
C34 C1 C2 124.9(3) 4_655 4_655 ?
C34 C1 P1 116.0(2) 4_655 . ?
C2 C1 P1 119.0(2) 4_655 . ?
N1 C2 C1 123.7(3) . 3_565 ?
N1 C2 C3 109.1(3) . . ?
C1 C2 C3 127.2(3) 3_565 . ?
C4 C3 C2 107.4(3) . . ?
C3 C4 C5 107.7(3) . . ?
N1 C5 C6 126.9(3) . . ?
N1 C5 C4 109.3(3) . . ?
C6 C5 C4 123.8(3) . . ?
C5 C6 C14 125.6(3) . . ?
C5 C6 C7 116.8(3) . . ?
C14 C6 C7 117.6(3) . . ?
C13 C7 C8 118.7(3) . . ?
C13 C7 C6 121.5(3) . . ?
C8 C7 C6 119.8(3) . . ?
C9 C8 C7 121.2(4) . . ?
C10 C9 C8 120.4(4) . . ?
C12 C10 C9 117.9(3) . . ?
C12 C10 C11 119.7(4) . . ?
C9 C10 C11 122.4(3) . . ?
C10 C12 C13 122.6(3) . . ?
C7 C13 C12 119.2(3) . . ?
N2 C14 C6 124.6(3) . . ?
N2 C14 C15 109.8(3) . . ?
C6 C14 C15 125.5(3) . . ?
C16 C15 C14 106.5(3) . . ?
C15 C16 C17 107.6(3) . . ?
N2 C17 C18 124.5(3) . . ?
N2 C17 C16 109.5(3) . . ?
C18 C17 C16 125.9(3) . . ?
C17 C18 C19 127.9(3) . . ?
N3 C19 C18 125.0(3) . . ?
N3 C19 C20 109.7(3) . . ?
C18 C19 C20 125.3(3) . . ?
C21 C20 C19 106.8(3) . . ?
C20 C21 C22 107.3(3) . . ?
N3 C22 C23 124.6(3) . . ?
N3 C22 C21 109.5(3) . . ?
C23 C22 C21 126.0(3) . . ?
C31 C23 C22 126.1(3) . . ?
C31 C23 C24 116.2(3) . . ?
C22 C23 C24 117.6(3) . . ?
C25 C24 C30 117.7(3) . . ?
C25 C24 C23 121.6(3) . . ?
C30 C24 C23 120.7(3) . . ?
C24 C25 C26 121.9(4) . . ?
C25 C26 C27 120.7(4) . . ?
C26 C27 C29 117.4(3) . . ?
C26 C27 C28 121.5(3) . . ?
C29 C27 C28 121.0(4) . . ?
C30 C29 C27 122.1(4) . . ?
C29 C30 C24 120.1(3) . . ?
C23 C31 N4 126.5(3) . . ?
C23 C31 C32 124.4(3) . . ?
N4 C31 C32 108.9(3) . . ?
C33 C32 C31 107.5(3) . . ?
C32 C33 C34 107.4(3) . . ?
N4 C34 C1 125.8(3) . 3_565 ?
N4 C34 C33 109.1(3) . . ?
C1 C34 C33 125.1(3) 3_565 . ?
C36 C35 O2 114.1(5) . . ?
O3 C37 C38 106.8(4) . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_mznh(bu)
_database_code_depnum_ccdc_archive 'CCDC 1844992'
loop_
_audit_author_name
_audit_author_address
'Sergey E. Nefedov'
;IGIC
Russia
;
_audit_update_record             
;
2018-05-23 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H35 N4 O3 P Zn'
_chemical_formula_weight         716.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4139(14)
_cell_length_b                   21.797(3)
_cell_length_c                   26.842(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6678.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3924
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      22.68

_exptl_crystal_description       prizm
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            56745
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8878
_reflns_number_gt                5227
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0670P)²+12.5460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8878
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1661
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.53081(4) 0.38044(2) 0.00620(2) 0.02348(15) Uani 1 1 d . . . . .
P1 P 0.72892(11) 0.28302(6) 0.06237(4) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.6622(3) 0.31551(15) 0.02338(11) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.8059(3) 0.32700(15) 0.09509(11) 0.0331(8) Uani 1 1 d . . . . .
O3 O 0.6512(3) 0.25544(16) 0.10541(12) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.6337(3) 0.44517(18) -0.02930(12) 0.0278(8) Uani 1 1 d . . . . .
N2 N 0.5426(3) 0.43126(17) 0.07104(12) 0.0256(8) Uani 1 1 d . . . . .
N3 N 0.3890(3) 0.33420(17) 0.03565(11) 0.0250(8) Uani 1 1 d . . . . .
N4 N 0.4871(3) 0.34517(17) -0.06263(12) 0.0248(8) Uani 1 1 d . . . . .
C1 C 0.6742(4) 0.4427(2) -0.07709(16) 0.0360(12) Uani 1 1 d . . . . .
C2 C 0.7575(5) 0.4922(3) -0.08451(18) 0.0591(18) Uani 1 1 d . . . . .
H2A H 0.8002 0.5004 -0.1142 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7634(6) 0.5243(3) -0.04190(19) 0.0611(19) Uani 1 1 d . . . . .
H3A H 0.8092 0.5599 -0.0360 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6870(5) 0.4944(2) -0.00702(17) 0.0394(12) Uani 1 1 d . . . . .
C5 C 0.6752(5) 0.5117(2) 0.04263(17) 0.0379(12) Uani 1 1 d . . . . .
H5A H 0.7154 0.5478 0.0526 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6110(4) 0.4816(2) 0.07902(16) 0.0315(10) Uani 1 1 d . . . . .
C7 C 0.6098(4) 0.4976(2) 0.13102(17) 0.0335(11) Uani 1 1 d . . . . .
H7A H 0.6496 0.5310 0.1461 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5411(4) 0.4559(2) 0.15420(16) 0.0296(10) Uani 1 1 d . . . . .
H8A H 0.5250 0.4538 0.1889 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4969(4) 0.4153(2) 0.11604(15) 0.0262(10) Uani 1 1 d . . . . .
C10 C 0.4106(4) 0.3698(2) 0.12300(14) 0.0242(9) Uani 1 1 d . . . . .
C11 C 0.3732(4) 0.3573(2) 0.17566(14) 0.0257(9) Uani 1 1 d . . . . .
C12 C 0.2682(4) 0.3789(2) 0.19387(15) 0.0310(10) Uani 1 1 d . . . . .
H12A H 0.2186 0.4028 0.1731 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2338(5) 0.3659(2) 0.24298(16) 0.0382(12) Uani 1 1 d . . . . .
H13A H 0.1614 0.3811 0.2552 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3043(5) 0.3314(2) 0.27328(16) 0.0390(12) Uani 1 1 d . . . . .
H14A H 0.2802 0.3220 0.3063 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4103(5) 0.3102(3) 0.25565(17) 0.0420(13) Uani 1 1 d . . . . .
H15A H 0.4599 0.2871 0.2770 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4456(4) 0.3224(2) 0.20674(16) 0.0334(11) Uani 1 1 d . . . . .
H16A H 0.5183 0.3071 0.1947 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3565(4) 0.3358(2) 0.08546(14) 0.0257(9) Uani 1 1 d . . . . .
C18 C 0.2591(4) 0.2953(2) 0.09322(15) 0.0295(10) Uani 1 1 d . . . . .
H18A H 0.2211 0.2878 0.1241 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2308(4) 0.2697(2) 0.04912(15) 0.0323(11) Uani 1 1 d . . . . .
H19A H 0.1685 0.2418 0.0428 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3150(4) 0.2934(2) 0.01303(14) 0.0255(9) Uani 1 1 d . . . . .
C21 C 0.8227(4) 0.2231(2) 0.03832(14) 0.0270(10) Uani 1 1 d . . . . .
C22 C 0.4020(4) 0.3033(2) -0.07343(14) 0.0276(10) Uani 1 1 d . . . . .
C23 C 0.4040(5) 0.2902(2) -0.12649(16) 0.0378(12) Uani 1 1 d . . . . .
H23A H 0.3512 0.2637 -0.1441 0.045 Uiso 1 1 d R U . . .
C24 C 0.4928(5) 0.3227(2) -0.14606(16) 0.0378(12) Uani 1 1 d . . . . .
H24A H 0.5166 0.3226 -0.1800 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5453(4) 0.3578(2) -0.10642(15) 0.0282(10) Uani 1 1 d . . . . .
C26 C 0.6366(4) 0.3998(2) -0.11317(15) 0.0291(10) Uani 1 1 d . . . . .
C27 C 0.6962(6) 0.4007(3) -0.1632(2) 0.0627(8) Uani 1 1 d . . . . .
C28 C 0.7002(6) 0.4521(3) -0.1930(2) 0.0627(8) Uani 1 1 d . . . . .
H28A H 0.6614 0.4883 -0.1823 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7597(6) 0.4523(3) -0.2382(2) 0.0627(8) Uani 1 1 d . . . . .
H29A H 0.7622 0.4885 -0.2578 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8136(6) 0.4012(3) -0.2542(2) 0.0627(8) Uani 1 1 d . . . . .
H30A H 0.8516 0.4006 -0.2857 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8133(6) 0.3495(3) -0.2243(2) 0.0627(8) Uani 1 1 d . . . . .
H31A H 0.8550 0.3139 -0.2345 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7523(6) 0.3492(3) -0.1793(2) 0.0627(8) Uani 1 1 d . . . . .
H32A H 0.7498 0.3129 -0.1598 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8987(5) 0.3615(3) 0.07166(19) 0.0485(14) Uani 1 1 d . . . . .
H33A H 0.8655 0.3933 0.0494 0.058 Uiso 1 1 calc R U . . .
H33B H 0.9491 0.3340 0.0516 0.058 Uiso 1 1 calc R U . . .
C34 C 0.9701(5) 0.3915(3) 0.1135(2) 0.0477(14) Uani 1 1 d . . . . .
H34A H 0.9920 0.3597 0.1382 0.057 Uiso 1 1 calc R U . . .
H34B H 1.0434 0.4084 0.0993 0.057 Uiso 1 1 calc R U . . .
C35 C 0.9051(5) 0.4420(3) 0.1397(2) 0.0466(13) Uani 1 1 d . . . . .
H35A H 0.8284 0.4263 0.1512 0.056 Uiso 1 1 calc R U . . .
H35B H 0.8902 0.4758 0.1159 0.056 Uiso 1 1 calc R U . . .
C36 C 0.9739(5) 0.4670(3) 0.1845(2) 0.0533(15) Uani 1 1 d . . . . .
H36A H 0.9288 0.4997 0.2005 0.080 Uiso 1 1 calc R U . . .
H36B H 0.9876 0.4338 0.2084 0.080 Uiso 1 1 calc R U . . .
H36C H 1.0493 0.4833 0.1731 0.080 Uiso 1 1 calc R U . . .
C37 C 0.5553(8) 0.2134(4) 0.0906(4) 0.1009(17) Uani 1 1 d . . . . .
H37A H 0.4810 0.2270 0.1062 0.121 Uiso 1 1 d R U . . .
H37B H 0.5451 0.2147 0.0540 0.121 Uiso 1 1 d R U . . .
C38 C 0.5813(9) 0.1524(4) 0.1059(4) 0.1009(17) Uani 1 1 d . . . . .
C39A C 0.4833(14) 0.1100(7) 0.0909(6) 0.1009(17) Uani 0.6 1 d . . P A .
H39A H 0.4718 0.0781 0.1167 0.121 Uiso 0.6 1 calc R U P . .
H39B H 0.4094 0.1333 0.0874 0.121 Uiso 0.6 1 calc R U P . .
C40A C 0.5141(14) 0.0818(7) 0.0440(6) 0.1009(17) Uani 0.6 1 d . . P . .
H40A H 0.4538 0.0518 0.0348 0.151 Uiso 0.6 1 calc R U P A .
H40B H 0.5898 0.0610 0.0473 0.151 Uiso 0.6 1 calc R U P . .
H40C H 0.5194 0.1134 0.0182 0.151 Uiso 0.6 1 calc R U P . .
C39B C 0.622(2) 0.1260(10) 0.1426(9) 0.1009(17) Uani 0.4 1 d . . P A 2
H39C H 0.7053 0.1379 0.1475 0.121 Uiso 0.4 1 calc R U P A 2
H39D H 0.6188 0.0810 0.1379 0.121 Uiso 0.4 1 calc R U P A 2
C40B C 0.555(2) 0.1436(10) 0.1839(9) 0.1009(17) Uani 0.4 1 d . . P A 2
H40D H 0.6002 0.1369 0.2145 0.151 Uiso 0.4 1 calc R U P A 2
H40E H 0.4832 0.1189 0.1851 0.151 Uiso 0.4 1 calc R U P A 2
H40F H 0.5345 0.1871 0.1811 0.151 Uiso 0.4 1 calc R U P A 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 N4 2.062(3) . ?
Zn1 N3 2.064(4) . ?
Zn1 N2 2.067(3) . ?
Zn1 N1 2.068(4) . ?
Zn1 O1 2.113(3) . ?
P1 O1 1.475(3) . ?
P1 O2 1.569(3) . ?
P1 O3 1.575(3) . ?
P1 C21 1.808(4) . ?
O2 C33 1.443(6) . ?
O3 C37 1.481(9) . ?
N1 C1 1.365(5) . ?
N1 C4 1.371(6) . ?
N2 C9 1.361(5) . ?
N2 C6 1.363(6) . ?
N3 C20 1.368(5) . ?
N3 C17 1.388(5) . ?
N4 C22 1.363(6) . ?
N4 C25 1.378(5) . ?
C1 C26 1.413(7) . ?
C1 C2 1.453(7) . ?
C2 C3 1.342(8) . ?
C3 C4 1.436(7) . ?
C4 C5 1.391(6) . ?
C5 C6 1.386(6) . ?
C6 C7 1.439(6) . ?
C7 C8 1.351(6) . ?
C8 C9 1.445(6) . ?
C9 C10 1.411(6) . ?
C10 C17 1.394(6) . ?
C10 C11 1.501(5) . ?
C11 C12 1.378(6) . ?
C11 C16 1.399(6) . ?
C12 C13 1.404(6) . ?
C13 C14 1.369(7) . ?
C14 C15 1.379(7) . ?
C15 C16 1.399(6) . ?
C17 C18 1.436(6) . ?
C18 C19 1.348(6) . ?
C19 C20 1.460(6) . ?
C20 C21 1.427(5) 4_455 ?
C21 C20 1.427(5) 4 ?
C21 C22 1.428(6) 4 ?
C22 C21 1.428(6) 4_455 ?
C22 C23 1.453(6) . ?
C23 C24 1.343(7) . ?
C24 C25 1.441(6) . ?
C25 C26 1.398(7) . ?
C26 C27 1.505(6) . ?
C27 C32 1.363(8) . ?
C27 C28 1.376(8) . ?
C28 C29 1.392(7) . ?
C29 C30 1.342(8) . ?
C30 C31 1.383(8) . ?
C31 C32 1.395(7) . ?
C33 C34 1.535(8) . ?
C34 C35 1.502(8) . ?
C35 C36 1.536(8) . ?
C37 C38 1.422(12) . ?
C38 C39B 1.23(2) . ?
C38 C39A 1.507(17) . ?
C39A C40A 1.44(2) . ?
C39B C40B 1.40(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
N4 Zn1 N3 88.35(13) . . ?
N4 Zn1 N2 165.84(14) . . ?
N3 Zn1 N2 89.46(13) . . ?
N4 Zn1 N1 88.79(14) . . ?
N3 Zn1 N1 162.69(15) . . ?
N2 Zn1 N1 89.16(14) . . ?
N4 Zn1 O1 96.75(13) . . ?
N3 Zn1 O1 98.39(14) . . ?
N2 Zn1 O1 97.41(13) . . ?
N1 Zn1 O1 98.90(14) . . ?
O1 P1 O2 113.14(19) . . ?
O1 P1 O3 114.4(2) . . ?
O2 P1 O3 97.93(18) . . ?
O1 P1 C21 113.53(18) . . ?
O2 P1 C21 108.0(2) . . ?
O3 P1 C21 108.6(2) . . ?
P1 O1 Zn1 147.42(19) . . ?
C33 O2 P1 119.0(3) . . ?
C37 O3 P1 117.1(4) . . ?
C1 N1 C4 106.9(4) . . ?
C1 N1 Zn1 126.7(3) . . ?
C4 N1 Zn1 125.8(3) . . ?
C9 N2 C6 106.6(4) . . ?
C9 N2 Zn1 125.8(3) . . ?
C6 N2 Zn1 126.9(3) . . ?
C20 N3 C17 106.2(3) . . ?
C20 N3 Zn1 129.2(3) . . ?
C17 N3 Zn1 124.4(3) . . ?
C22 N4 C25 107.2(3) . . ?
C22 N4 Zn1 127.8(3) . . ?
C25 N4 Zn1 125.0(3) . . ?
N1 C1 C26 124.6(4) . . ?
N1 C1 C2 108.7(4) . . ?
C26 C1 C2 126.7(4) . . ?
C3 C2 C1 107.7(5) . . ?
C2 C3 C4 106.8(5) . . ?
N1 C4 C5 125.9(4) . . ?
N1 C4 C3 109.9(4) . . ?
C5 C4 C3 124.1(5) . . ?
C6 C5 C4 126.7(5) . . ?
N2 C6 C5 124.9(4) . . ?
N2 C6 C7 110.0(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 106.8(4) . . ?
C7 C8 C9 106.7(4) . . ?
N2 C9 C10 124.4(4) . . ?
N2 C9 C8 109.8(4) . . ?
C10 C9 C8 125.5(4) . . ?
C17 C10 C9 125.9(4) . . ?
C17 C10 C11 117.3(4) . . ?
C9 C10 C11 116.8(4) . . ?
C12 C11 C16 119.2(4) . . ?
C12 C11 C10 121.3(4) . . ?
C16 C11 C10 119.5(4) . . ?
C11 C12 C13 120.4(4) . . ?
C14 C13 C12 120.3(5) . . ?
C13 C14 C15 119.7(4) . . ?
C14 C15 C16 120.8(5) . . ?
C15 C16 C11 119.5(5) . . ?
N3 C17 C10 126.3(4) . . ?
N3 C17 C18 109.3(4) . . ?
C10 C17 C18 124.4(4) . . ?
C19 C18 C17 108.2(4) . . ?
C18 C19 C20 106.2(4) . . ?
N3 C20 C21 123.7(4) . 4_455 ?
N3 C20 C19 110.0(3) . . ?
C21 C20 C19 126.3(4) 4_455 . ?
C20 C21 C22 125.1(4) 4 4 ?
C20 C21 P1 119.4(3) 4 . ?
C22 C21 P1 115.5(3) 4 . ?
N4 C22 C21 125.5(4) . 4_455 ?
N4 C22 C23 109.3(4) . . ?
C21 C22 C23 125.2(4) 4_455 . ?
C24 C23 C22 106.9(4) . . ?
C23 C24 C25 107.8(4) . . ?
N4 C25 C26 126.9(4) . . ?
N4 C25 C24 108.8(4) . . ?
C26 C25 C24 124.2(4) . . ?
C25 C26 C1 124.8(4) . . ?
C25 C26 C27 117.4(5) . . ?
C1 C26 C27 117.7(5) . . ?
C32 C27 C28 118.1(5) . . ?
C32 C27 C26 119.0(5) . . ?
C28 C27 C26 122.9(5) . . ?
C27 C28 C29 121.7(6) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C31 119.3(5) . . ?
C30 C31 C32 120.5(6) . . ?
C27 C32 C31 120.4(5) . . ?
O2 C33 C34 107.0(4) . . ?
C35 C34 C33 113.1(5) . . ?
C34 C35 C36 111.9(5) . . ?
C38 C37 O3 110.3(8) . . ?
C39B C38 C37 138.2(15) . . ?
C39B C38 C39A 102.0(14) . . ?
C37 C38 C39A 110.0(10) . . ?
C40A C39A C38 108.3(12) . . ?
C38 C39B C40B 107(2) . . ?

_refine_diff_density_max         1.634
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_mznCN
_database_code_depnum_ccdc_archive 'CCDC 1844991'
loop_
_audit_author_name
_audit_author_address
'Sergey E. Nefedov'
;IGIC
Russia
;
_audit_update_record             
;
2018-05-23 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 N5 O4 P Zn'
_chemical_formula_weight         713.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.220(5)
_cell_length_b                   10.1145(15)
_cell_length_c                   23.218(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.342(2)
_cell_angle_gamma                90
_cell_volume                     6929.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2392
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.44

_exptl_crystal_description       prizm
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            39845
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_av_R_equivalents  0.1455
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10104
_reflns_number_gt                4945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10104
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_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 0.19440(2) 0.29102(4) 0.10476(2) 0.02388(12) Uani 1 1 d . . . . .
P1 P 0.19293(3) 0.44729(9) 0.22927(5) 0.0273(2) Uani 1 1 d . . . . .
O1 O 0.20623(8) 0.4281(3) 0.17765(12) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.18998(12) 0.3157(3) 0.26126(14) 0.0619(10) Uani 1 1 d . . . . .
O3 O 0.14326(8) 0.4978(3) 0.20120(14) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.18836(9) 0.1238(3) 0.15141(14) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.12424(9) 0.3025(3) 0.05608(14) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.19689(9) 0.4119(3) 0.03431(14) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.26078(9) 0.2355(3) 0.13184(14) 0.0250(7) Uani 1 1 d . . . . .
N5 N -0.05044(14) -0.1993(5) 0.1761(2) 0.0751(14) Uani 1 1 d . . . . .
N6 N 0.44748(12) 0.7281(4) 0.0353(2) 0.0538(10) Uani 1 1 d . . . . .
C1 C 0.22254(11) 0.0461(4) 0.19376(18) 0.0299(9) Uani 1 1 d . . . . .
C2 C 0.20361(13) -0.0510(5) 0.2211(2) 0.0506(13) Uani 1 1 d . . . . .
H2A H 0.2199 -0.1182 0.2515 0.061 Uiso 1 1 calc R U . . .
C3 C 0.15929(13) -0.0277(4) 0.1956(2) 0.0416(11) Uani 1 1 d . . . . .
H3A H 0.1381 -0.0756 0.2045 0.050 Uiso 1 1 calc R U . . .
C4 C 0.14919(11) 0.0826(4) 0.15231(17) 0.0270(8) Uani 1 1 d . . . . .
C5 C 0.10626(11) 0.1378(4) 0.11777(17) 0.0276(8) Uani 1 1 d . . . . .
C6 C 0.06900(11) 0.0752(4) 0.12812(17) 0.0280(8) Uani 1 1 d . . . . .
C7 C 0.06513(16) 0.0998(5) 0.1839(2) 0.0614(15) Uani 1 1 d . . . . .
H7A H 0.0845 0.1628 0.2144 0.074 Uiso 1 1 calc R U . . .
C8 C 0.03340(16) 0.0336(6) 0.1956(2) 0.0687(17) Uani 1 1 d . . . . .
H8A H 0.0306 0.0525 0.2337 0.082 Uiso 1 1 calc R U . . .
C9 C 0.00557(12) -0.0601(4) 0.1523(2) 0.0367(10) Uani 1 1 d . . . . .
C10 C -0.02595(15) -0.1366(5) 0.1652(2) 0.0519(12) Uani 1 1 d . . . . .
C11 C 0.00802(13) -0.0803(4) 0.0960(2) 0.0384(10) Uani 1 1 d . . . . .
H11A H -0.0121 -0.1408 0.0647 0.046 Uiso 1 1 calc R U . . .
C12 C 0.03954(12) -0.0133(4) 0.08425(19) 0.0370(10) Uani 1 1 d . . . . .
H12A H 0.0409 -0.0286 0.0448 0.044 Uiso 1 1 calc R U . . .
C13 C 0.09471(11) 0.2419(4) 0.07342(17) 0.0260(8) Uani 1 1 d . . . . .
C14 C 0.05035(12) 0.2997(4) 0.03786(19) 0.0349(9) Uani 1 1 d . . . . .
H14A H 0.0239 0.2761 0.0415 0.042 Uiso 1 1 calc R U . . .
C15 C 0.05316(12) 0.3936(4) -0.00150(19) 0.0375(10) Uani 1 1 d . . . . .
H15A H 0.0293 0.4481 -0.0310 0.045 Uiso 1 1 calc R U . . .
C16 C 0.09971(12) 0.3943(4) 0.01038(18) 0.0323(9) Uani 1 1 d . . . . .
C17 C 0.11728(12) 0.4783(4) -0.01993(19) 0.0362(10) Uani 1 1 d . . . . .
H17A H 0.0964 0.5366 -0.0516 0.043 Uiso 1 1 calc R U . . .
C18 C 0.16186(12) 0.4863(4) -0.00905(18) 0.0330(9) Uani 1 1 d . . . . .
C19 C 0.17862(13) 0.5791(4) -0.03977(19) 0.0408(10) Uani 1 1 d . . . . .
H19A H 0.1612 0.6429 -0.0715 0.049 Uiso 1 1 calc R U . . .
C20 C 0.22319(13) 0.5590(4) -0.01544(18) 0.0370(10) Uani 1 1 d . . . . .
H20A H 0.2434 0.6054 -0.0267 0.044 Uiso 1 1 calc R U . . .
C21 C 0.23469(12) 0.4533(4) 0.03114(18) 0.0297(8) Uani 1 1 d . . . . .
C22 C 0.27847(12) 0.4012(4) 0.06846(18) 0.0276(8) Uani 1 1 d . . . . .
C23 C 0.31671(12) 0.4653(4) 0.06161(18) 0.0296(8) Uani 1 1 d . . . . .
C24 C 0.31718(13) 0.4699(4) 0.0021(2) 0.0370(10) Uani 1 1 d . . . . .
H24A H 0.2937 0.4279 -0.0346 0.044 Uiso 1 1 calc R U . . .
C25 C 0.35174(14) 0.5355(4) -0.0043(2) 0.0398(10) Uani 1 1 d . . . . .
H25A H 0.3522 0.5369 -0.0449 0.048 Uiso 1 1 calc R U . . .
C26 C 0.38533(13) 0.5984(4) 0.0487(2) 0.0348(9) Uani 1 1 d . . . . .
C27 C 0.42043(14) 0.6702(4) 0.0417(2) 0.0395(10) Uani 1 1 d . . . . .
C28 C 0.38560(13) 0.5929(4) 0.1079(2) 0.0388(10) Uani 1 1 d . . . . .
H28A H 0.4093 0.6341 0.1446 0.047 Uiso 1 1 calc R U . . .
C29 C 0.35141(12) 0.5274(4) 0.11421(19) 0.0378(10) Uani 1 1 d . . . . .
H29A H 0.3516 0.5249 0.1553 0.045 Uiso 1 1 calc R U . . .
C30 C 0.28977(12) 0.2970(4) 0.11237(18) 0.0284(8) Uani 1 1 d . . . . .
C31 C 0.33314(13) 0.2345(4) 0.1433(2) 0.0376(10) Uani 1 1 d . . . . .
H31A H 0.3589 0.2567 0.1377 0.045 Uiso 1 1 calc R U . . .
C32 C 0.33098(12) 0.1387(4) 0.18193(19) 0.0360(10) Uani 1 1 d . . . . .
H32A H 0.3549 0.0810 0.2084 0.043 Uiso 1 1 calc R U . . .
C33 C 0.28574(12) 0.1394(4) 0.17590(17) 0.0277(8) Uani 1 1 d . . . . .
C34 C 0.2003(3) 0.2862(7) 0.3244(3) 0.0544(18) Uani 0.7 1 d . . P A 1
H34A H 0.1770 0.2244 0.3237 0.065 Uiso 0.7 1 calc R U P A 1
H34B H 0.1979 0.3686 0.3456 0.065 Uiso 0.7 1 calc R U P A 1
C34A C 0.2199(5) 0.2299(15) 0.2975(7) 0.044(4) Uani 0.3 1 d . . P A 2
H34C H 0.2429 0.2279 0.2817 0.052 Uiso 0.3 1 calc R U P A 2
H34D H 0.2043 0.1433 0.2858 0.052 Uiso 0.3 1 calc R U P A 2
C35 C 0.2440(2) 0.2290(6) 0.3641(3) 0.098(2) Uani 1 1 d . . . . .
H35D H 0.2476 0.2122 0.4069 0.147 Uiso 0.5 1 d R U P A .
H35E H 0.2467 0.1474 0.3449 0.147 Uiso 0.5 1 d R U P . .
H35F H 0.2670 0.2894 0.3665 0.147 Uiso 0.5 1 d R U P . .
H35A H 0.2634 0.1529 0.3781 0.147 Uiso 0.5 1 d R U P . .
H35B H 0.2620 0.3078 0.3777 0.147 Uiso 0.5 1 d R U P . .
H35C H 0.2235 0.2269 0.3828 0.147 Uiso 0.5 1 d R U P . .
C36 C 0.12833(18) 0.6027(6) 0.1531(3) 0.0769(18) Uani 1 1 d . . . . .
H36A H 0.1311 0.5740 0.1143 0.092 Uiso 1 1 calc R U . . .
H36B H 0.1473 0.6824 0.1711 0.092 Uiso 1 1 calc R U . . .
C37 C 0.0795(2) 0.6334(8) 0.1350(3) 0.128(3) Uani 1 1 d . . . . .
H37A H 0.0680 0.6994 0.1002 0.191 Uiso 1 1 calc R U . . .
H37B H 0.0775 0.6683 0.1730 0.191 Uiso 1 1 calc R U . . .
H37C H 0.0614 0.5525 0.1201 0.191 Uiso 1 1 calc R U . . .
C38 C 0.23136(11) 0.5553(4) 0.29198(18) 0.0275(8) 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 2.067(3) . ?
Zn1 N4 2.073(3) . ?
Zn1 N3 2.074(3) . ?
Zn1 N2 2.074(3) . ?
Zn1 O1 2.081(2) . ?
P1 O1 1.468(3) . ?
P1 O2 1.549(3) . ?
P1 O3 1.556(3) . ?
P1 C38 1.799(4) . ?
O2 C34A 1.296(15) . ?
O2 C34 1.376(7) . ?
O3 C36 1.452(6) . ?
N1 C1 1.360(4) . ?
N1 C4 1.376(4) . ?
N2 C16 1.363(4) . ?
N2 C13 1.365(4) . ?
N3 C21 1.358(4) . ?
N3 C18 1.363(4) . ?
N4 C33 1.378(4) . ?
N4 C30 1.385(4) . ?
N5 C10 1.147(5) . ?
N6 C27 1.138(5) . ?
C1 C38 1.413(5) 4_545 ?
C1 C2 1.459(5) . ?
C2 C3 1.332(5) . ?
C3 C4 1.435(5) . ?
C4 C5 1.392(5) . ?
C5 C13 1.397(5) . ?
C5 C6 1.505(5) . ?
C6 C12 1.371(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.376(6) . ?
C8 C9 1.383(6) . ?
C9 C11 1.362(5) . ?
C9 C10 1.441(6) . ?
C11 C12 1.376(5) . ?
C13 C14 1.441(5) . ?
C14 C15 1.350(5) . ?
C15 C16 1.441(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.386(5) . ?
C18 C19 1.437(5) . ?
C19 C20 1.336(5) . ?
C20 C21 1.441(5) . ?
C21 C22 1.409(5) . ?
C22 C30 1.393(5) . ?
C22 C23 1.498(5) . ?
C23 C29 1.386(5) . ?
C23 C24 1.391(5) . ?
C24 C25 1.391(5) . ?
C25 C26 1.379(5) . ?
C26 C28 1.373(5) . ?
C26 C27 1.444(5) . ?
C28 C29 1.379(5) . ?
C30 C31 1.428(5) . ?
C31 C32 1.343(5) . ?
C32 C33 1.444(5) . ?
C33 C38 1.411(5) 4_545 ?
C34 C35 1.436(9) . ?
C34A C35 1.375(14) . ?
C36 C37 1.509(7) . ?
C38 C33 1.411(5) 4 ?
C38 C1 1.413(5) 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 N4 88.02(11) . . ?
N1 Zn1 N3 160.76(12) . . ?
N4 Zn1 N3 88.66(11) . . ?
N1 Zn1 N2 88.63(11) . . ?
N4 Zn1 N2 162.30(11) . . ?
N3 Zn1 N2 88.80(11) . . ?
N1 Zn1 O1 98.42(11) . . ?
N4 Zn1 O1 99.00(10) . . ?
N3 Zn1 O1 100.82(11) . . ?
N2 Zn1 O1 98.69(10) . . ?
O1 P1 O2 112.73(17) . . ?
O1 P1 O3 111.13(16) . . ?
O2 P1 O3 101.23(19) . . ?
O1 P1 C38 111.91(16) . . ?
O2 P1 C38 108.16(17) . . ?
O3 P1 C38 111.19(16) . . ?
P1 O1 Zn1 137.47(16) . . ?
C34A O2 P1 133.5(8) . . ?
C34 O2 P1 131.1(4) . . ?
C36 O3 P1 118.9(3) . . ?
C1 N1 C4 107.1(3) . . ?
C1 N1 Zn1 127.0(2) . . ?
C4 N1 Zn1 125.2(2) . . ?
C16 N2 C13 106.4(3) . . ?
C16 N2 Zn1 125.6(2) . . ?
C13 N2 Zn1 126.4(2) . . ?
C21 N3 C18 106.7(3) . . ?
C21 N3 Zn1 126.7(2) . . ?
C18 N3 Zn1 125.3(2) . . ?
C33 N4 C30 106.7(3) . . ?
C33 N4 Zn1 127.5(2) . . ?
C30 N4 Zn1 125.6(2) . . ?
N1 C1 C38 125.9(3) . 4_545 ?
N1 C1 C2 108.7(3) . . ?
C38 C1 C2 125.4(3) 4_545 . ?
C3 C2 C1 107.3(4) . . ?
C2 C3 C4 107.7(3) . . ?
N1 C4 C5 126.5(3) . . ?
N1 C4 C3 109.2(3) . . ?
C5 C4 C3 124.3(3) . . ?
C4 C5 C13 126.0(3) . . ?
C4 C5 C6 116.1(3) . . ?
C13 C5 C6 117.9(3) . . ?
C12 C6 C7 118.2(3) . . ?
C12 C6 C5 121.0(3) . . ?
C7 C6 C5 120.8(3) . . ?
C8 C7 C6 120.4(4) . . ?
C7 C8 C9 120.4(4) . . ?
C11 C9 C8 119.1(4) . . ?
C11 C9 C10 119.3(4) . . ?
C8 C9 C10 121.6(4) . . ?
N5 C10 C9 178.7(6) . . ?
C9 C11 C12 120.2(4) . . ?
C6 C12 C11 121.5(4) . . ?
N2 C13 C5 124.4(3) . . ?
N2 C13 C14 109.5(3) . . ?
C5 C13 C14 126.2(3) . . ?
C15 C14 C13 107.6(3) . . ?
C14 C15 C16 106.0(3) . . ?
N2 C16 C17 124.8(3) . . ?
N2 C16 C15 110.6(3) . . ?
C17 C16 C15 124.7(4) . . ?
C18 C17 C16 127.2(4) . . ?
N3 C18 C17 125.5(3) . . ?
N3 C18 C19 109.5(3) . . ?
C17 C18 C19 125.0(3) . . ?
C20 C19 C18 107.3(3) . . ?
C19 C20 C21 106.9(3) . . ?
N3 C21 C22 124.8(3) . . ?
N3 C21 C20 109.7(3) . . ?
C22 C21 C20 125.6(3) . . ?
C30 C22 C21 126.0(3) . . ?
C30 C22 C23 116.7(3) . . ?
C21 C22 C23 117.3(3) . . ?
C29 C23 C24 118.4(3) . . ?
C29 C23 C22 120.3(3) . . ?
C24 C23 C22 121.1(3) . . ?
C23 C24 C25 120.5(4) . . ?
C26 C25 C24 119.7(4) . . ?
C28 C26 C25 120.3(3) . . ?
C28 C26 C27 119.9(4) . . ?
C25 C26 C27 119.8(4) . . ?
N6 C27 C26 178.7(5) . . ?
C26 C28 C29 119.9(4) . . ?
C28 C29 C23 121.1(4) . . ?
N4 C30 C22 125.8(3) . . ?
N4 C30 C31 109.2(3) . . ?
C22 C30 C31 125.0(3) . . ?
C32 C31 C30 107.7(3) . . ?
C31 C32 C33 107.7(3) . . ?
N4 C33 C38 124.5(3) . 4_545 ?
N4 C33 C32 108.7(3) . . ?
C38 C33 C32 126.8(3) 4_545 . ?
O2 C34 C35 117.0(6) . . ?
O2 C34A C35 127.7(12) . . ?
O3 C36 C37 108.0(5) . . ?
C33 C38 C1 124.9(3) 4 4 ?
C33 C38 P1 119.0(3) 4 . ?
C1 C38 P1 116.1(3) 4 . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_mZn4ome
_database_code_depnum_ccdc_archive 'CCDC 1844993'
loop_
_audit_author_name
_audit_author_address
'Sergey E. Nefedov'
;IGIC
Russia
;
_audit_update_record             
;
2018-05-23 deposited with the CCDC.	2019-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H140 N16 O20 P4 Zn4'
_chemical_formula_weight         2896.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   20.973(4)
_cell_length_b                   20.973(4)
_cell_length_c                   15.568(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6848(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3209
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.40

_exptl_crystal_description       prizm
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             3008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            52423
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_av_R_equivalents  0.2027
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7469
_reflns_number_gt                4099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7469
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2377
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26481(7) 0.05855(7) 0.01190(8) 0.0393(4) Uani 1 1 d . . . . .
P1 P 0.19546(18) -0.06217(19) -0.08496(19) 0.0524(10) Uani 1 1 d . . . . .
O1 O 0.2180(4) -0.0276(4) -0.0098(5) 0.053(2) Uani 1 1 d . . . . .
O2 O 0.1531(5) -0.0195(5) -0.1447(6) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.2481(5) -0.0791(4) -0.1503(5) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.2034(6) 0.1554(6) -0.5475(5) 0.078(3) Uani 1 1 d . . . . .
O5 O 0.2970(6) -0.0257(6) 0.5838(5) 0.078(3) Uani 1 1 d . . . . .
N1 N 0.3272(5) 0.0564(5) -0.0928(6) 0.042(3) Uani 1 1 d . . . . .
N2 N 0.3350(6) 0.0202(6) 0.0869(6) 0.049(3) Uani 1 1 d . . . . .
N3 N 0.2172(5) 0.0863(5) 0.1211(6) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.2093(5) 0.1223(5) -0.0566(5) 0.044(3) Uani 1 1 d . . . . .
C1 C 0.3815(6) 0.0206(6) -0.0967(7) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.4031(6) 0.0146(6) -0.1831(7) 0.041(3) Uani 1 1 d . . . . .
H2A H 0.4460 0.0335 -0.1895 0.050 Uiso 1 1 calc R U . . .
H2B H 0.4050 -0.0308 -0.2001 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3595(6) 0.0469(6) -0.2329(7) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.3397 0.0176 -0.2751 0.046 Uiso 1 1 calc R U . . .
H3B H 0.3807 0.0819 -0.2646 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3109(6) 0.0727(5) -0.1750(7) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.2616(6) 0.1094(6) -0.1984(7) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.2494(6) 0.1210(8) -0.2931(7) 0.053(4) Uani 1 1 d . . . . .
C7 C 0.2880(7) 0.1616(7) -0.3380(8) 0.054(4) Uani 1 1 d . . . . .
H7A H 0.3241 0.1806 -0.3113 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2732(8) 0.1750(8) -0.4262(8) 0.061(4) Uani 1 1 d . . . . .
H8A H 0.2990 0.2038 -0.4579 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2225(8) 0.1466(8) -0.4642(7) 0.057(4) Uani 1 1 d . . . . .
C10 C 0.2437(10) 0.1981(10) -0.5976(9) 0.098(7) Uani 1 1 d . . . . .
H10A H 0.2267 0.2018 -0.6560 0.147 Uiso 1 1 calc R U . . .
H10B H 0.2871 0.1809 -0.5999 0.147 Uiso 1 1 calc R U . . .
H10C H 0.2444 0.2403 -0.5705 0.147 Uiso 1 1 calc R U . . .
C11 C 0.1842(8) 0.1040(9) -0.4199(9) 0.070(5) Uani 1 1 d . . . . .
H11A H 0.1499 0.0827 -0.4475 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1978(8) 0.0937(8) -0.3344(9) 0.064(4) Uani 1 1 d . . . . .
H12A H 0.1704 0.0666 -0.3023 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2136(7) 0.1363(7) -0.1428(8) 0.048(3) Uani 1 1 d . . . . .
C14 C 0.1673(7) 0.1806(8) -0.1669(8) 0.063(5) Uani 1 1 d . . . . .
H14A H 0.1611 0.1979 -0.2227 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1344(8) 0.1935(8) -0.0982(9) 0.072(5) Uani 1 1 d . . . . .
H15A H 0.1000 0.2229 -0.0951 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1583(7) 0.1562(7) -0.0276(8) 0.059(4) Uani 1 1 d . . . . .
C17 C 0.1552(9) -0.1327(8) -0.0587(7) 0.071(5) Uani 1 1 d . . . . .
C18 C 0.1626(8) 0.1191(8) 0.1275(7) 0.063(5) Uani 1 1 d . . . . .
C19 C 0.1403(8) 0.1231(8) 0.2168(8) 0.064(5) Uani 1 1 d . . . . .
H19A H 0.1041 0.1454 0.2378 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1823(9) 0.0886(8) 0.2620(8) 0.074(5) Uani 1 1 d . . . . .
H20A H 0.1805 0.0810 0.3221 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2308(6) 0.0647(7) 0.2040(7) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.2819(7) 0.0256(7) 0.2261(8) 0.050(4) Uani 1 1 d . . . . .
C23 C 0.2849(7) 0.0072(6) 0.3214(7) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.2430(7) -0.0331(6) 0.3572(8) 0.050(4) Uani 1 1 d . . . . .
H24A H 0.2111 -0.0523 0.3225 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2457(8) -0.0469(8) 0.4443(8) 0.069(5) Uani 1 1 d . . . . .
H25A H 0.2161 -0.0759 0.4691 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2911(6) -0.0187(7) 0.4939(8) 0.049(3) Uani 1 1 d . . . . .
C27 C 0.2509(10) -0.0665(10) 0.6226(8) 0.099(7) Uani 1 1 d . . . . .
H27A H 0.2544 -0.0636 0.6853 0.149 Uiso 1 1 calc R U . . .
H27B H 0.2587 -0.1106 0.6045 0.149 Uiso 1 1 calc R U . . .
H27C H 0.2081 -0.0535 0.6048 0.149 Uiso 1 1 calc R U . . .
C28 C 0.3338(8) 0.0265(8) 0.4588(7) 0.065(5) Uani 1 1 d . . . . .
H28A H 0.3634 0.0489 0.4938 0.078 Uiso 1 1 calc R U . . .
C29 C 0.3306(7) 0.0366(9) 0.3716(8) 0.065(5) Uani 1 1 d . . . . .
H29A H 0.3605 0.0645 0.3453 0.078 Uiso 1 1 calc R U . . .
C30 C 0.3306(6) 0.0055(6) 0.1748(7) 0.036(3) Uani 1 1 d . . . . .
C31 C 0.3812(7) -0.0350(7) 0.1972(8) 0.054(4) Uani 1 1 d . . . . .
H31A H 0.3884 -0.0527 0.2526 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4184(6) -0.0451(8) 0.1262(8) 0.059(4) Uani 1 1 d . . . . .
H32A H 0.4564 -0.0697 0.1223 0.071 Uiso 1 1 calc R U . . .
C33 C 0.3879(6) -0.0108(7) 0.0604(8) 0.045(3) Uani 1 1 d . . . . .
C34 C 0.4103(7) -0.0090(6) -0.0268(7) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.4493 -0.0305 -0.0380 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0938(9) 0.0120(11) -0.1041(15) 0.103(5) Uani 1 1 d . . . . .
H35A H 0.0632 -0.0208 -0.0846 0.124 Uiso 1 1 calc R U . . .
H35B H 0.1062 0.0386 -0.0542 0.124 Uiso 1 1 calc R U . . .
C36 C 0.0646(9) 0.0530(10) -0.1741(15) 0.103(5) Uani 1 1 d . . . . .
H36A H 0.0206 0.0636 -0.1588 0.155 Uiso 1 1 calc R U . . .
H36B H 0.0650 0.0296 -0.2286 0.155 Uiso 1 1 calc R U . . .
H36C H 0.0894 0.0924 -0.1803 0.155 Uiso 1 1 calc R U . . .
C37 C 0.2981(9) -0.1245(8) -0.1262(10) 0.075(6) Uani 1 1 d . . . . .
H37A H 0.2897 -0.1401 -0.0672 0.091 Uiso 1 1 calc R U . . .
H37B H 0.3397 -0.1022 -0.1256 0.091 Uiso 1 1 calc R U . . .
C38 C 0.3024(11) -0.1799(9) -0.1846(12) 0.106(7) Uani 1 1 d . . . . .
H38A H 0.3443 -0.2002 -0.1782 0.159 Uiso 1 1 calc R U . . .
H38B H 0.2970 -0.1656 -0.2441 0.159 Uiso 1 1 calc R U . . .
H38C H 0.2689 -0.2107 -0.1703 0.159 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.043(11) . ?
Zn1 N3 2.056(9) . ?
Zn1 N4 2.069(10) . ?
Zn1 N1 2.090(10) . ?
Zn1 O1 2.083(8) . ?
P1 O1 1.456(9) . ?
P1 O3 1.543(10) . ?
P1 O2 1.566(11) . ?
P1 C17 1.750(15) . ?
O2 C35 1.54(2) . ?
O3 C37 1.47(2) . ?
O4 C9 1.370(14) . ?
O4 C10 1.458(19) . ?
O5 C26 1.413(15) . ?
O5 C27 1.43(2) . ?
N1 C1 1.366(16) . ?
N1 C4 1.369(15) . ?
N2 C33 1.351(16) . ?
N2 C30 1.407(13) . ?
N3 C18 1.338(17) . ?
N3 C21 1.398(14) . ?
N4 C16 1.361(16) . ?
N4 C13 1.377(14) . ?
C1 C34 1.390(17) . ?
C1 C2 1.424(14) . ?
C2 C3 1.377(17) . ?
C3 C4 1.464(15) . ?
C4 C5 1.340(17) . ?
C5 C13 1.441(17) . ?
C5 C6 1.516(15) . ?
C6 C7 1.367(19) . ?
C6 C12 1.38(2) . ?
C7 C8 1.435(17) . ?
C8 C9 1.35(2) . ?
C9 C11 1.39(2) . ?
C11 C12 1.379(19) . ?
C13 C14 1.395(19) . ?
C14 C15 1.302(19) . ?
C15 C16 1.440(18) . ?
C16 C17 1.447(16) 4 ?
C17 C16 1.447(16) 3 ?
C17 C18 1.454(17) 3 ?
C18 C17 1.454(17) 4 ?
C18 C19 1.469(16) . ?
C19 C20 1.340(19) . ?
C20 C21 1.450(18) . ?
C21 C22 1.392(19) . ?
C22 C30 1.362(17) . ?
C22 C23 1.534(15) . ?
C23 C24 1.340(18) . ?
C23 C29 1.381(19) . ?
C24 C25 1.388(17) . ?
C25 C26 1.362(19) . ?
C26 C28 1.41(2) . ?
C28 C29 1.375(16) . ?
C30 C31 1.404(17) . ?
C31 C32 1.371(18) . ?
C32 C33 1.405(17) . ?
C33 C34 1.438(16) . ?
C35 C36 1.52(3) . ?
C37 C38 1.48(2) . ?

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 N3 89.4(4) . . ?
N2 Zn1 N4 162.6(4) . . ?
N3 Zn1 N4 88.3(4) . . ?
N2 Zn1 N1 89.2(4) . . ?
N3 Zn1 N1 162.8(4) . . ?
N4 Zn1 N1 88.0(4) . . ?
N2 Zn1 O1 95.2(4) . . ?
N3 Zn1 O1 98.7(4) . . ?
N4 Zn1 O1 102.2(4) . . ?
N1 Zn1 O1 98.6(4) . . ?
O1 P1 O3 114.3(5) . . ?
O1 P1 O2 112.1(6) . . ?
O3 P1 O2 98.4(6) . . ?
O1 P1 C17 113.0(5) . . ?
O3 P1 C17 107.7(7) . . ?
O2 P1 C17 110.4(7) . . ?
P1 O1 Zn1 135.7(5) . . ?
C35 O2 P1 117.3(10) . . ?
C37 O3 P1 119.5(8) . . ?
C9 O4 C10 114.8(13) . . ?
C26 O5 C27 115.0(12) . . ?
C1 N1 C4 107.7(9) . . ?
C1 N1 Zn1 124.7(7) . . ?
C4 N1 Zn1 124.6(8) . . ?
C33 N2 C30 104.2(11) . . ?
C33 N2 Zn1 127.4(8) . . ?
C30 N2 Zn1 126.5(9) . . ?
C18 N3 C21 105.8(10) . . ?
C18 N3 Zn1 128.5(7) . . ?
C21 N3 Zn1 124.9(8) . . ?
C16 N4 C13 105.4(10) . . ?
C16 N4 Zn1 127.4(7) . . ?
C13 N4 Zn1 127.1(9) . . ?
N1 C1 C34 125.0(10) . . ?
N1 C1 C2 110.8(10) . . ?
C34 C1 C2 124.2(12) . . ?
C3 C2 C1 106.2(11) . . ?
C2 C3 C4 107.3(10) . . ?
C5 C4 N1 126.2(11) . . ?
C5 C4 C3 125.6(10) . . ?
N1 C4 C3 108.0(10) . . ?
C4 C5 C13 126.9(11) . . ?
C4 C5 C6 119.1(10) . . ?
C13 C5 C6 113.8(11) . . ?
C7 C6 C12 118.9(12) . . ?
C7 C6 C5 119.8(12) . . ?
C12 C6 C5 121.2(13) . . ?
C6 C7 C8 118.9(14) . . ?
C9 C8 C7 120.1(14) . . ?
C8 C9 O4 125.8(14) . . ?
C8 C9 C11 121.4(12) . . ?
O4 C9 C11 112.8(14) . . ?
C12 C11 C9 117.5(15) . . ?
C11 C12 C6 123.1(15) . . ?
N4 C13 C14 111.0(11) . . ?
N4 C13 C5 123.2(12) . . ?
C14 C13 C5 125.8(11) . . ?
C15 C14 C13 106.6(12) . . ?
C14 C15 C16 109.3(13) . . ?
N4 C16 C15 107.7(11) . . ?
N4 C16 C17 126.4(11) . 4 ?
C15 C16 C17 125.9(13) . 4 ?
C16 C17 C18 122.0(12) 3 3 ?
C16 C17 P1 121.6(9) 3 . ?
C18 C17 P1 116.4(10) 3 . ?
N3 C18 C17 125.6(12) . 4 ?
N3 C18 C19 111.9(10) . . ?
C17 C18 C19 121.9(13) 4 . ?
C20 C19 C18 104.9(12) . . ?
C19 C20 C21 108.7(11) . . ?
N3 C21 C22 125.2(10) . . ?
N3 C21 C20 108.6(11) . . ?
C22 C21 C20 126.2(11) . . ?
C30 C22 C21 127.9(11) . . ?
C30 C22 C23 117.3(12) . . ?
C21 C22 C23 114.7(11) . . ?
C24 C23 C29 120.1(11) . . ?
C24 C23 C22 122.2(12) . . ?
C29 C23 C22 117.6(12) . . ?
C23 C24 C25 120.8(14) . . ?
C26 C25 C24 119.5(14) . . ?
C25 C26 C28 121.0(11) . . ?
C25 C26 O5 125.3(13) . . ?
C28 C26 O5 113.4(12) . . ?
C29 C28 C26 117.0(14) . . ?
C28 C29 C23 121.6(15) . . ?
C22 C30 N2 123.5(11) . . ?
C22 C30 C31 127.5(11) . . ?
N2 C30 C31 108.9(11) . . ?
C32 C31 C30 108.9(12) . . ?
C31 C32 C33 104.5(12) . . ?
N2 C33 C32 113.5(11) . . ?
N2 C33 C34 122.9(12) . . ?
C32 C33 C34 123.6(12) . . ?
C1 C34 C33 127.5(13) . . ?
C36 C35 O2 105.9(16) . . ?
O3 C37 C38 113.4(15) . . ?

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.104



