#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:31:27 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/86/1548659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1548659
loop_
_publ_author_name
'Abubekerov, Mark'
'Wei, Junnian'
'Swartz, Kevin R.'
'Xie, Zhixin'
'Pei, Qibing'
'Diaconescu, Paula L.'
_publ_section_title
;
 Preparation of multiblock copolymers via step-wise addition of
 l-lactide and trimethylene carbonate.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2168
_journal_page_last               2178
_journal_paper_doi               10.1039/c7sc04507g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C78 H78 B2 Fe2 N8 O2 P2 Zn2'
_chemical_formula_weight         1485.48
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.648(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.855(4)
_cell_length_b                   9.378(2)
_cell_length_c                   30.742(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.27
_cell_volume                     3912.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39551
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9201
_exptl_absorpt_correction_T_min  0.7929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0879P)²+26.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                7205
_reflns_number_total             9416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc04507g2.cif
_cod_data_source_block           pld1506s
_cod_depositor_comments          'Adding full bibliography for 1548659.cif.'
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               1548659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.96293(4) 0.00520(6) 0.292021(18) 0.02037(16) Uani 1 1 d . . .
Fe1 Fe 0.65298(5) 0.27351(8) 0.34212(2) 0.02318(18) Uani 1 1 d . . .
P1 P 0.42583(11) 0.24363(17) 0.36937(6) 0.0377(4) Uani 1 1 d . B .
O1 O 0.9117(3) -0.0195(4) 0.22872(11) 0.0288(8) Uani 1 1 d . . .
B1 B 0.8590(4) 0.0881(7) 0.37472(19) 0.0259(12) Uani 1 1 d . . .
N1 N 0.9161(3) -0.1249(4) 0.33363(13) 0.0218(8) Uani 1 1 d . . .
N2 N 0.8858(3) -0.0744(5) 0.37059(14) 0.0244(9) Uani 1 1 d . . .
N3 N 0.9839(3) 0.1827(5) 0.32992(14) 0.0233(8) Uani 1 1 d . . .
N4 N 0.9497(3) 0.1814(5) 0.36917(14) 0.0255(9) Uani 1 1 d . . .
C1 C 0.8145(4) -0.0313(8) 0.2028(2) 0.0404(15) Uani 1 1 d . . .
H1A H 0.8178 -0.0322 0.1709 0.049 Uiso 1 1 calc R . .
H1B H 0.7757 0.0533 0.2081 0.049 Uiso 1 1 calc R . .
C2 C 0.7630(4) -0.1628(5) 0.21330(18) 0.0277(11) Uani 1 1 d . . .
C3 C 0.7584(5) -0.2920(7) 0.1911(3) 0.0576(16) Uani 1 1 d . . .
H3 H 0.7897 -0.3044 0.1665 0.069 Uiso 1 1 calc R . .
C4 C 0.7014(5) -0.4141(8) 0.2074(3) 0.0576(16) Uani 1 1 d . . .
H4 H 0.6974 -0.5062 0.1943 0.069 Uiso 1 1 calc R . .
C5 C 0.6573(7) -0.3828(10) 0.2414(3) 0.066(2) Uani 1 1 d . . .
H5 H 0.6199 -0.4571 0.2510 0.079 Uiso 1 1 calc R . .
C6 C 0.6599(6) -0.2629(9) 0.2626(3) 0.062(2) Uani 1 1 d . . .
H6 H 0.6270 -0.2505 0.2866 0.075 Uiso 1 1 calc R . .
C7 C 0.7127(4) -0.1552(7) 0.2484(2) 0.0376(13) Uani 1 1 d . . .
H7 H 0.7155 -0.0670 0.2639 0.045 Uiso 1 1 calc R . .
C8 C 0.7625(3) 0.1260(6) 0.33745(17) 0.0247(10) Uani 1 1 d . . .
C9 C 0.7489(4) 0.2237(6) 0.30089(16) 0.0244(10) Uani 1 1 d . . .
H9 H 0.8007 0.2887 0.2937 0.029 Uiso 1 1 calc R . .
C10 C 0.6496(4) 0.2167(6) 0.27718(18) 0.0276(10) Uani 1 1 d . . .
H10 H 0.6201 0.2735 0.2502 0.033 Uiso 1 1 calc R . .
C11 C 0.5994(4) 0.1132(6) 0.29896(18) 0.0284(11) Uani 1 1 d . . .
H11 H 0.5287 0.0843 0.2898 0.034 Uiso 1 1 calc R . .
C12 C 0.6695(4) 0.0564(5) 0.33575(17) 0.0255(10) Uani 1 1 d . . .
H12 H 0.6555 -0.0176 0.3570 0.031 Uiso 1 1 calc R . .
C13 C 0.5434(4) 0.3335(5) 0.37433(18) 0.0284(11) Uani 1 1 d . . .
C14 C 0.5622(4) 0.4439(6) 0.34456(19) 0.0330(12) Uani 1 1 d . . .
H14 H 0.5131 0.4828 0.3189 0.040 Uiso 1 1 calc R . .
C15 C 0.6613(5) 0.4871(5) 0.3572(2) 0.0354(13) Uani 1 1 d . . .
H15 H 0.6944 0.5614 0.3420 0.042 Uiso 1 1 calc R . .
C16 C 0.7064(5) 0.4058(6) 0.39459(19) 0.0328(12) Uani 1 1 d . . .
H16 H 0.7768 0.4131 0.4104 0.039 Uiso 1 1 calc R . .
C17 C 0.6347(4) 0.3101(5) 0.40538(18) 0.0282(11) Uani 1 1 d . . .
H17 H 0.6459 0.2394 0.4302 0.034 Uiso 1 1 calc R . .
C18 C 0.9173(4) -0.2685(6) 0.33601(18) 0.0295(11) Uani 1 1 d . . .
C19 C 0.8867(4) -0.3118(6) 0.3742(2) 0.0353(13) Uani 1 1 d . . .
H19 H 0.8809 -0.4069 0.3841 0.042 Uiso 1 1 calc R . .
C20 C 0.8664(4) -0.1865(7) 0.39514(19) 0.0331(12) Uani 1 1 d . . .
C21 C 0.9467(5) -0.3562(6) 0.3004(2) 0.0379(13) Uani 1 1 d . . .
H21A H 0.9045 -0.3324 0.2718 0.057 Uiso 1 1 calc R . .
H21B H 0.9393 -0.4575 0.3068 0.057 Uiso 1 1 calc R . .
H21C H 1.0156 -0.3363 0.2993 0.057 Uiso 1 1 calc R . .
C22 C 0.8267(5) -0.1716(8) 0.4366(2) 0.0481(17) Uani 1 1 d . . .
H22A H 0.7623 -0.1244 0.4297 0.072 Uiso 1 1 calc R . .
H22B H 0.8723 -0.1144 0.4583 0.072 Uiso 1 1 calc R . .
H22C H 0.8195 -0.2663 0.4491 0.072 Uiso 1 1 calc R . .
C23 C 1.0542(4) 0.2832(6) 0.33372(19) 0.0301(11) Uani 1 1 d . . .
C24 C 1.0648(5) 0.3474(6) 0.3751(2) 0.0407(14) Uani 1 1 d . . .
H24 H 1.1088 0.4225 0.3864 0.049 Uiso 1 1 calc R . .
C25 C 0.9989(4) 0.2806(7) 0.39669(19) 0.0362(13) Uani 1 1 d . . .
C26 C 1.1088(4) 0.3144(6) 0.2973(2) 0.0375(13) Uani 1 1 d . . .
H26A H 1.0859 0.2498 0.2723 0.056 Uiso 1 1 calc R . .
H26B H 1.1796 0.3004 0.3084 0.056 Uiso 1 1 calc R . .
H26C H 1.0965 0.4133 0.2874 0.056 Uiso 1 1 calc R . .
C27 C 0.9846(6) 0.3052(8) 0.4432(2) 0.0514(18) Uani 1 1 d . . .
H27A H 1.0105 0.3992 0.4534 0.077 Uiso 1 1 calc R . .
H27B H 1.0197 0.2315 0.4628 0.077 Uiso 1 1 calc R . .
H27C H 0.9142 0.3009 0.4437 0.077 Uiso 1 1 calc R . .
C28 C 0.4635(4) 0.0638(6) 0.39070(18) 0.0279(11) Uani 1 1 d . . .
C29 C 0.4476(4) -0.0474(7) 0.3603(2) 0.0369(13) Uani 1 1 d . . .
H29 H 0.4134 -0.0298 0.3308 0.044 Uiso 1 1 calc R . .
C30 C 0.4815(5) -0.1847(7) 0.3726(2) 0.0438(15) Uani 1 1 d . . .
H30 H 0.4712 -0.2597 0.3513 0.053 Uiso 1 1 calc R . .
C31 C 0.5298(5) -0.2110(6) 0.4155(2) 0.0425(15) Uani 1 1 d . . .
H31 H 0.5537 -0.3040 0.4238 0.051 Uiso 1 1 calc R . .
C32 C 0.5438(4) -0.1007(6) 0.4469(2) 0.0355(13) Uani 1 1 d . . .
H32 H 0.5767 -0.1190 0.4766 0.043 Uiso 1 1 calc R . .
C33 C 0.5095(4) 0.0354(5) 0.43437(18) 0.0277(11) Uani 1 1 d . . .
H33 H 0.5176 0.1097 0.4558 0.033 Uiso 1 1 calc R . .
C34 C 0.3804(5) 0.3192(7) 0.4165(3) 0.053(2) Uani 1 1 d . . .
C38 C 0.2669(5) 0.3129(14) 0.4666(2) 0.076(3) Uani 1 1 d . . .
H38 H 0.2122 0.2671 0.4750 0.091 Uiso 1 1 calc R B .
C39 C 0.3057(6) 0.2569(14) 0.4317(2) 0.081(3) Uani 1 1 d . B .
H39 H 0.2783 0.1712 0.4179 0.097 Uiso 1 1 calc R . .
C41 C 0.3041(9) 0.4263(11) 0.4880(4) 0.096(4) Uani 1 1 d . B .
H41 H 0.2634 0.4811 0.5031 0.115 Uiso 1 1 calc R A 1
C37 C 0.4094(10) 0.4754(13) 0.4900(4) 0.040(3) Uani 0.498(13) 1 d P B 1
H37 H 0.4452 0.5344 0.5128 0.048 Uiso 0.498(13) 1 calc PR B 1
C43 C 0.4467(8) 0.4234(12) 0.4544(4) 0.033(3) Uani 0.498(13) 1 d P B 1
H43 H 0.5118 0.4484 0.4518 0.040 Uiso 0.498(13) 1 calc PR B 1
C45 C 0.3808(10) 0.4505(14) 0.4207(5) 0.044(4) Uani 0.502(13) 1 d P B 2
H45 H 0.4089 0.5099 0.4016 0.052 Uiso 0.502(13) 1 calc PR B 2
C42 C 0.3383(10) 0.5097(16) 0.4547(6) 0.056(5) Uani 0.502(13) 1 d P B 2
H42 H 0.3318 0.6105 0.4557 0.067 Uiso 0.502(13) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 N1 118.30(17) . .
O1 Zn1 O1 80.26(16) . 2_755
N1 Zn1 O1 124.20(16) . 2_755
O1 Zn1 N3 130.99(17) . .
N1 Zn1 N3 99.42(17) . .
O1 Zn1 N3 104.41(16) 2_755 .
O1 Zn1 Zn1 41.38(10) . 2_755
N1 Zn1 Zn1 141.52(12) . 2_755
O1 Zn1 Zn1 40.49(10) 2_755 2_755
N3 Zn1 Zn1 117.90(12) . 2_755
C17 Fe1 C11 130.1(2) . .
C17 Fe1 C14 68.8(2) . .
C11 Fe1 C14 117.0(2) . .
C17 Fe1 C16 40.8(2) . .
C11 Fe1 C16 169.1(2) . .
C14 Fe1 C16 68.0(2) . .
C17 Fe1 C13 41.2(2) . .
C11 Fe1 C13 107.9(2) . .
C14 Fe1 C13 41.17(19) . .
C16 Fe1 C13 68.9(2) . .
C17 Fe1 C15 68.5(2) . .
C11 Fe1 C15 149.4(2) . .
C14 Fe1 C15 40.2(2) . .
C16 Fe1 C15 40.4(2) . .
C13 Fe1 C15 68.7(2) . .
C17 Fe1 C10 170.2(2) . .
C11 Fe1 C10 41.0(2) . .
C14 Fe1 C10 110.1(2) . .
C16 Fe1 C10 148.6(2) . .
C13 Fe1 C10 131.7(2) . .
C15 Fe1 C10 117.4(2) . .
C17 Fe1 C12 107.1(2) . .
C11 Fe1 C12 40.9(2) . .
C14 Fe1 C12 148.9(2) . .
C16 Fe1 C12 130.0(2) . .
C13 Fe1 C12 115.1(2) . .
C15 Fe1 C12 169.1(2) . .
C10 Fe1 C12 68.5(2) . .
C17 Fe1 C9 147.3(2) . .
C11 Fe1 C9 68.3(2) . .
C14 Fe1 C9 132.5(2) . .
C16 Fe1 C9 116.4(2) . .
C13 Fe1 C9 171.2(2) . .
C15 Fe1 C9 110.2(2) . .
C10 Fe1 C9 40.36(19) . .
C12 Fe1 C9 67.8(2) . .
C17 Fe1 C8 114.2(2) . .
C11 Fe1 C8 68.9(2) . .
C14 Fe1 C8 170.2(2) . .
C16 Fe1 C8 107.7(2) . .
C13 Fe1 C8 146.8(2) . .
C15 Fe1 C8 131.0(2) . .
C10 Fe1 C8 68.6(2) . .
C12 Fe1 C8 40.6(2) . .
C9 Fe1 C8 40.43(19) . .
C13 P1 C34 101.5(3) . .
C13 P1 C28 102.2(2) . .
C34 P1 C28 100.9(3) . .
C1 O1 Zn1 133.0(3) . .
C1 O1 Zn1 128.3(3) . 2_755
Zn1 O1 Zn1 98.13(15) . 2_755
N4 B1 N2 108.9(4) . .
N4 B1 C8 111.5(4) . .
N2 B1 C8 109.2(4) . .
C18 N1 N2 107.6(4) . .
C18 N1 Zn1 130.6(4) . .
N2 N1 Zn1 121.3(3) . .
C20 N2 N1 108.8(4) . .
C20 N2 B1 129.0(4) . .
N1 N2 B1 121.0(4) . .
C23 N3 N4 107.5(4) . .
C23 N3 Zn1 130.2(4) . .
N4 N3 Zn1 117.5(3) . .
C25 N4 N3 108.9(4) . .
C25 N4 B1 129.2(5) . .
N3 N4 B1 121.5(4) . .
O1 C1 C2 112.5(5) . .
O1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
O1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C3 C2 C7 116.4(6) . .
C3 C2 C1 126.3(6) . .
C7 C2 C1 117.3(5) . .
C2 C3 C4 117.9(7) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 115.8(7) . .
C5 C4 H4 122.1 . .
C3 C4 H4 122.1 . .
C6 C5 C4 127.5(10) . .
C6 C5 H5 116.2 . .
C4 C5 H5 116.2 . .
C5 C6 C7 116.3(9) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C6 C7 C2 126.1(7) . .
C6 C7 H7 117.0 . .
C2 C7 H7 117.0 . .
C9 C8 C12 106.7(4) . .
C9 C8 B1 131.0(5) . .
C12 C8 B1 122.3(5) . .
C9 C8 Fe1 69.3(3) . .
C12 C8 Fe1 69.1(3) . .
B1 C8 Fe1 127.5(3) . .
C10 C9 C8 109.4(4) . .
C10 C9 Fe1 69.5(3) . .
C8 C9 Fe1 70.3(3) . .
C10 C9 H9 125.3 . .
C8 C9 H9 125.3 . .
Fe1 C9 H9 125.3 . .
C9 C10 C11 107.6(5) . .
C9 C10 Fe1 70.2(3) . .
C11 C10 Fe1 69.0(3) . .
C9 C10 H10 126.2 . .
C11 C10 H10 126.2 . .
Fe1 C10 H10 126.2 . .
C10 C11 C12 107.7(4) . .
C10 C11 Fe1 70.0(3) . .
C12 C11 Fe1 70.3(3) . .
C10 C11 H11 126.2 . .
C12 C11 H11 126.2 . .
Fe1 C11 H11 126.2 . .
C8 C12 C11 108.6(4) . .
C8 C12 Fe1 70.4(3) . .
C11 C12 Fe1 68.8(3) . .
C8 C12 H12 125.7 . .
C11 C12 H12 125.7 . .
Fe1 C12 H12 125.7 . .
C17 C13 C14 106.4(5) . .
C17 C13 P1 129.8(4) . .
C14 C13 P1 123.8(4) . .
C17 C13 Fe1 68.9(3) . .
C14 C13 Fe1 69.1(3) . .
P1 C13 Fe1 124.9(3) . .
C15 C14 C13 108.9(5) . .
C15 C14 Fe1 70.2(3) . .
C13 C14 Fe1 69.7(3) . .
C15 C14 H14 125.6 . .
C13 C14 H14 125.6 . .
Fe1 C14 H14 125.6 . .
C14 C15 C16 108.3(5) . .
C14 C15 Fe1 69.5(3) . .
C16 C15 Fe1 69.7(3) . .
C14 C15 H15 125.8 . .
C16 C15 H15 125.8 . .
Fe1 C15 H15 125.8 . .
C15 C16 C17 108.3(5) . .
C15 C16 Fe1 69.9(3) . .
C17 C16 Fe1 69.2(3) . .
C15 C16 H16 125.9 . .
C17 C16 H16 125.9 . .
Fe1 C16 H16 125.9 . .
C16 C17 C13 108.1(5) . .
C16 C17 Fe1 70.0(3) . .
C13 C17 Fe1 69.9(3) . .
C16 C17 H17 126.0 . .
C13 C17 H17 126.0 . .
Fe1 C17 H17 126.0 . .
N1 C18 C19 109.6(5) . .
N1 C18 C21 120.9(5) . .
C19 C18 C21 129.5(5) . .
C18 C19 C20 105.6(5) . .
C18 C19 H19 127.2 . .
C20 C19 H19 127.2 . .
N2 C20 C19 108.4(5) . .
N2 C20 C22 123.6(6) . .
C19 C20 C22 128.0(5) . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 C24 109.0(5) . .
N3 C23 C26 122.5(5) . .
C24 C23 C26 128.5(5) . .
C25 C24 C23 106.6(5) . .
C25 C24 H24 126.7 . .
C23 C24 H24 126.7 . .
N4 C25 C24 108.1(5) . .
N4 C25 C27 123.9(6) . .
C24 C25 C27 127.9(6) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 119.1(5) . .
C29 C28 P1 116.9(4) . .
C33 C28 P1 124.0(4) . .
C28 C29 C30 120.8(6) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 119.8(6) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 120.1(5) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 119.7(6) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C28 120.5(5) . .
C32 C33 H33 119.7 . .
C28 C33 H33 119.7 . .
C45 C34 C39 112.5(9) . .
C45 C34 C43 49.3(9) . .
C39 C34 C43 111.7(7) . .
C45 C34 P1 118.1(7) . .
C39 C34 P1 120.9(7) . .
C43 C34 P1 123.7(5) . .
C41 C38 C39 121.4(8) . .
C41 C38 H38 119.3 . .
C39 C38 H38 119.3 . .
C34 C39 C38 122.9(10) . .
C34 C39 H39 118.6 . .
C38 C39 H39 118.6 . .
C38 C41 C42 103.8(11) . .
C38 C41 C37 123.3(8) . .
C42 C41 C37 54.1(9) . .
C38 C41 H41 118.4 . .
C42 C41 H41 111.4 . .
C37 C41 H41 118.4 . .
C43 C37 C41 111.6(11) . .
C43 C37 H37 124.2 . .
C41 C37 H37 124.2 . .
C37 C43 C34 121.3(9) . .
C37 C43 H43 119.3 . .
C34 C43 H43 119.3 . .
C34 C45 C42 118.3(13) . .
C34 C45 H45 120.8 . .
C42 C45 H45 120.8 . .
C45 C42 C41 123.9(13) . .
C45 C42 H42 118.1 . .
C41 C42 H42 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.946(3) .
Zn1 N1 1.970(4) .
Zn1 O1 1.981(4) 2_755
Zn1 N3 2.019(4) .
Zn1 Zn1 2.9667(12) 2_755
Fe1 C17 2.040(5) .
Fe1 C11 2.043(6) .
Fe1 C14 2.044(5) .
Fe1 C16 2.051(6) .
Fe1 C13 2.052(5) .
Fe1 C15 2.054(5) .
Fe1 C10 2.058(5) .
Fe1 C12 2.063(5) .
Fe1 C9 2.067(5) .
Fe1 C8 2.080(5) .
P1 C13 1.812(6) .
P1 C34 1.836(7) .
P1 C28 1.846(5) .
O1 C1 1.424(6) .
O1 Zn1 1.981(4) 2_755
B1 N4 1.569(7) .
B1 N2 1.579(7) .
B1 C8 1.615(7) .
N1 C18 1.349(7) .
N1 N2 1.372(6) .
N2 C20 1.352(6) .
N3 C23 1.343(7) .
N3 N4 1.382(6) .
N4 C25 1.346(7) .
C1 C2 1.492(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.386(8) .
C2 C7 1.400(8) .
C3 C4 1.532(12) .
C3 H3 0.9500 .
C4 C5 1.346(12) .
C4 H4 0.9500 .
C5 C6 1.297(12) .
C5 H5 0.9500 .
C6 C7 1.369(9) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.433(7) .
C8 C12 1.436(7) .
C9 C10 1.423(7) .
C9 H9 1.0000 .
C10 C11 1.436(7) .
C10 H10 1.0000 .
C11 C12 1.436(7) .
C11 H11 1.0000 .
C12 H12 1.0000 .
C13 C17 1.440(8) .
C13 C14 1.440(7) .
C14 C15 1.409(9) .
C14 H14 1.0000 .
C15 C16 1.416(8) .
C15 H15 1.0000 .
C16 C17 1.427(7) .
C16 H16 1.0000 .
C17 H17 1.0000 .
C18 C19 1.387(8) .
C18 C21 1.489(8) .
C19 C20 1.396(9) .
C19 H19 0.9500 .
C20 C22 1.493(8) .
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 C24 1.389(9) .
C23 C26 1.501(8) .
C24 C25 1.383(9) .
C24 H24 0.9500 .
C25 C27 1.499(9) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.388(8) .
C28 C33 1.391(8) .
C29 C30 1.395(9) .
C29 H29 0.9500 .
C30 C31 1.376(10) .
C30 H30 0.9500 .
C31 C32 1.402(9) .
C31 H31 0.9500 .
C32 C33 1.389(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C45 1.238(15) .
C34 C39 1.350(10) .
C34 C43 1.650(15) .
C38 C41 1.301(15) .
C38 C39 1.398(12) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C41 C42 1.443(19) .
C41 C37 1.519(17) .
C41 H41 0.9500 .
C37 C43 1.392(15) .
C37 H37 0.9500 .
C43 H43 0.9500 .
C45 C42 1.412(18) .
C45 H45 0.9500 .
C42 H42 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.168 0.153 -0.048 131 39 ' '
2 0.830 -0.154 0.048 130 39 ' '
3 0.168 -0.153 0.452 131 39 ' '
4 0.830 0.154 0.548 130 38 ' '
