#------------------------------------------------------------------------------
#$Date: 2020-04-23 22:53:10 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134789.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_4134789
loop_
_publ_author_name
'Liu, Wenqi'
'Lin, Chenjian'
'Weber, Jacob Andrew'
'Stern, Charlotte L.'
'Young, Ryan M.'
'Wasielewski, Michael R.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Cyclophane-Sustained Ultrastable Porphyrins.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02311
_journal_year                    2020
_chemical_formula_moiety
'C96 H76 N8, C32 H20 N4 Zn, 8(F6 P), 4(C3 H6 O)'
_chemical_formula_sum            'C140 H120 F48 N12 O4 P8 Zn'
_chemical_formula_weight         3259.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                108.894(8)
_cell_angle_beta                 106.654(8)
_cell_angle_gamma                102.130(8)
_cell_formula_units_Z            1
_cell_length_a                   14.6658(16)
_cell_length_b                   17.540(2)
_cell_length_c                   19.0390(19)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      58.915
_cell_measurement_theta_min      2.825
_cell_volume                     4184.0(9)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.97
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18658
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        59.384
_diffrn_reflns_theta_max         59.384
_diffrn_reflns_theta_min         2.656
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1122 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.6972. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             1658
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         11339
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1557P)²+4.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2544
_refine_ls_wR_factor_ref         0.2863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7410
_reflns_number_total             11339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02311_si_003.cif
_cod_data_source_block           cx1631
_cod_database_code               4134789
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.507
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F22A-F21A \\sim F22A-F23A \\sim F21A-F24A \\sim F24A-F23A
 with sigma of 0.02
 F24-F21 \\sim F24-F23 \\sim F21-F22 \\sim F23-F22
 with sigma of 0.02
 P4A-F20 \\sim P4A-F19 \\sim P4A-F22A \\sim P4A-F21A \\sim P4A-F24A \\sim
P4A-F23A
 with sigma of 0.01
 P4-F20 \\sim P4-F19 \\sim P4-F24 \\sim P4-F21 \\sim P4-F23 \\sim P4-F22
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 P4, P4A, F21, F21A, F22, F22A, F23, F23A, F24, F24A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(P4A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(P4)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C24(H24A,H24B), C41(H41A,H41B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C29(H29), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C55(H55), C56(H56), C58(H58), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64)
5.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C)
;
_olex2_date_sample_data_collection 2019-09-16
_olex2_date_sample_submission    2019-09-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder with Paratone oil'
_olex2_submission_original_sample_id cx1631
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.4708(4) 0.4231(4) 0.7601(3) 0.0413(12) Uani 1 1 d . . . . .
N2 N 0.5047(3) 0.7630(3) 0.4459(3) 0.0376(11) Uani 1 1 d . . . . .
N3 N -0.1842(4) 0.4236(4) 0.0684(3) 0.0399(12) Uani 1 1 d . . . . .
N4 N -0.2457(4) 0.0664(3) 0.3603(3) 0.0438(12) Uani 1 1 d . . . . .
C1 C 0.3508(4) 0.4550(4) 0.5454(3) 0.0333(12) Uani 1 1 d . . . . .
C2 C 0.4065(4) 0.5188(4) 0.5309(3) 0.0340(13) Uani 1 1 d . . . . .
H2 H 0.473588 0.549327 0.565220 0.041 Uiso 1 1 calc R . . . .
C3 C 0.3643(4) 0.5377(4) 0.4665(3) 0.0350(13) Uani 1 1 d . . . . .
C4 C 0.2634(4) 0.4904(4) 0.4159(3) 0.0360(13) Uani 1 1 d . . . . .
H4 H 0.234242 0.502396 0.372254 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2048(4) 0.4264(4) 0.4280(3) 0.0358(13) Uani 1 1 d . . . . .
C6 C 0.2502(4) 0.4083(4) 0.4928(3) 0.0346(12) Uani 1 1 d . . . . .
H6 H 0.213210 0.364590 0.501275 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3957(4) 0.4428(4) 0.6199(3) 0.0357(13) Uani 1 1 d . . . . .
C8 C 0.3594(4) 0.3642(4) 0.6233(3) 0.0377(13) Uani 1 1 d . . . . .
H8 H 0.309794 0.318134 0.578134 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3983(5) 0.3558(4) 0.6951(4) 0.0434(14) Uani 1 1 d . . . . .
H9 H 0.374625 0.304062 0.698424 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5086(4) 0.4981(5) 0.7577(4) 0.0417(15) Uani 1 1 d . . . . .
H10 H 0.559754 0.542674 0.803120 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4716(4) 0.5093(4) 0.6877(3) 0.0400(14) Uani 1 1 d . . . . .
H11 H 0.497663 0.561587 0.686055 0.048 Uiso 1 1 calc R . . . .
C12 C 0.5030(4) 0.4167(5) 0.8397(3) 0.0429(15) Uani 1 1 d . . . . .
H12A H 0.573840 0.450052 0.871120 0.052 Uiso 1 1 calc R . . . .
H12B H 0.493758 0.357641 0.831582 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4386(4) 0.4508(5) 0.8837(3) 0.0430(16) Uani 1 1 d . . . . .
C14 C 0.3541(5) 0.3942(5) 0.8796(4) 0.0453(15) Uani 1 1 d . . . . .
H14 H 0.338781 0.335613 0.852747 0.054 Uiso 1 1 calc R . . . .
C15 C 0.2917(5) 0.4256(5) 0.9160(4) 0.0505(17) Uani 1 1 d . . . . .
H15 H 0.234363 0.387902 0.913153 0.061 Uiso 1 1 calc R . . . .
C16 C 0.3149(4) 0.5116(5) 0.9558(3) 0.0405(14) Uani 1 1 d . . . . .
C17 C 0.4013(5) 0.5692(4) 0.9623(3) 0.0411(14) Uani 1 1 d . . . . .
H17 H 0.417730 0.627811 0.990115 0.049 Uiso 1 1 calc R . . . .
C18 C 0.4631(4) 0.5359(5) 0.9254(3) 0.0443(15) Uani 1 1 d . . . . .
H18 H 0.521892 0.573020 0.929693 0.053 Uiso 1 1 calc R . . . .
C19 C 0.4200(4) 0.6116(4) 0.4563(3) 0.0369(13) Uani 1 1 d . . . . .
C20 C 0.5038(4) 0.6757(4) 0.5186(3) 0.0402(14) Uani 1 1 d . . . . .
H20 H 0.533421 0.668512 0.565161 0.048 Uiso 1 1 calc R . . . .
C21 C 0.5435(4) 0.7499(4) 0.5122(4) 0.0430(15) Uani 1 1 d . . . . .
H21 H 0.599367 0.792742 0.555241 0.052 Uiso 1 1 calc R . . . .
C22 C 0.4279(4) 0.6979(4) 0.3816(3) 0.0386(14) Uani 1 1 d . . . . .
H22 H 0.403622 0.705027 0.334168 0.046 Uiso 1 1 calc R . . . .
C23 C 0.3844(4) 0.6217(4) 0.3838(3) 0.0357(13) Uani 1 1 d . . . . .
H23 H 0.332609 0.577620 0.338499 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5314(5) 0.8505(4) 0.4492(4) 0.0397(13) Uani 1 1 d . . . . .
H24A H 0.511035 0.848569 0.395295 0.048 Uiso 1 1 calc R . . . .
H24B H 0.603728 0.879534 0.476676 0.048 Uiso 1 1 calc R . . . .
C25 C 0.4767(4) 0.8963(4) 0.4940(3) 0.0354(12) Uani 1 1 d . . . . .
C26 C 0.5212(4) 0.9389(4) 0.5759(3) 0.0399(13) Uani 1 1 d . . . . .
H26 H 0.587420 0.943844 0.602880 0.048 Uiso 1 1 calc R . . . .
C27 C 0.4668(5) 0.9752(4) 0.6192(4) 0.0438(14) Uani 1 1 d . . . . .
H27 H 0.497134 1.004886 0.674823 0.053 Uiso 1 1 calc R . . . .
C28 C 0.3684(4) 0.9667(4) 0.5791(4) 0.0401(13) Uani 1 1 d . . . . .
C29 C 0.3245(5) 0.9266(4) 0.4971(4) 0.0447(14) Uani 1 1 d . . . . .
H29 H 0.259379 0.924339 0.470212 0.054 Uiso 1 1 calc R . . . .
C30 C -0.0478(4) 0.3524(4) 0.2542(3) 0.0362(13) Uani 1 1 d . . . . .
C31 C -0.0669(4) 0.2691(4) 0.3307(3) 0.0351(13) Uani 1 1 d . . . . .
C32 C -0.1058(4) 0.2898(4) 0.2664(3) 0.0382(14) Uani 1 1 d . . . . .
H32 H -0.172593 0.260470 0.230898 0.046 Uiso 1 1 calc R . . . .
C33 C 0.0957(4) 0.3783(4) 0.3724(3) 0.0362(13) Uani 1 1 d . . . . .
C34 C -0.0916(4) 0.3765(4) 0.1869(3) 0.0371(13) Uani 1 1 d . . . . .
C35 C -0.1295(4) 0.1989(4) 0.3416(3) 0.0390(14) Uani 1 1 d . . . . .
C36 C -0.0560(4) 0.4584(4) 0.1937(3) 0.0400(14) Uani 1 1 d . . . . .
H36 H -0.000057 0.498227 0.238745 0.048 Uiso 1 1 calc R . . . .
C37 C 0.3778(5) 0.8888(4) 0.4534(4) 0.0410(13) Uani 1 1 d . . . . .
H37 H 0.347089 0.859016 0.397805 0.049 Uiso 1 1 calc R . . . .
C38 C 0.0524(4) 0.3963(4) 0.3068(3) 0.0361(13) Uani 1 1 d . . . . .
H38 H 0.091515 0.438614 0.297963 0.043 Uiso 1 1 calc R . . . .
C39 C 0.0341(4) 0.3140(4) 0.3831(3) 0.0366(13) Uani 1 1 d . . . . .
H39 H 0.060913 0.300666 0.426384 0.044 Uiso 1 1 calc R . . . .
C40 C -0.2169(5) 0.3441(5) 0.0589(3) 0.0443(15) Uani 1 1 d . . . . .
H40 H -0.271634 0.305093 0.012477 0.053 Uiso 1 1 calc R . . . .
C41 C 0.3107(5) 1.0047(4) 0.6287(4) 0.0467(15) Uani 1 1 d . . . . .
H41A H 0.357801 1.048667 0.680697 0.056 Uiso 1 1 calc R . . . .
H41B H 0.268649 1.030357 0.601270 0.056 Uiso 1 1 calc R . . . .
C42 C -0.1023(4) 0.4826(5) 0.1343(4) 0.0428(14) Uani 1 1 d . . . . .
H42 H -0.077959 0.538272 0.139190 0.051 Uiso 1 1 calc R . . . .
C43 C -0.1725(4) 0.3165(5) 0.1161(4) 0.0455(15) Uani 1 1 d . . . . .
H43 H -0.195655 0.259472 0.107923 0.055 Uiso 1 1 calc R . . . .
C44 C -0.2411(4) 0.4544(4) 0.0110(3) 0.0391(13) Uani 1 1 d . . . . .
H44A H -0.277628 0.407824 -0.041825 0.047 Uiso 1 1 calc R . . . .
H44B H -0.194947 0.499352 0.006470 0.047 Uiso 1 1 calc R . . . .
C45 C -0.2891(5) 0.0959(5) 0.3073(4) 0.063(2) Uani 1 1 d . . . . .
H45 H -0.358014 0.070949 0.276533 0.075 Uiso 1 1 calc R . . . .
C46 C -0.2338(5) 0.1620(5) 0.2978(4) 0.0569(18) Uani 1 1 d . . . . .
H46 H -0.265606 0.182657 0.261983 0.068 Uiso 1 1 calc R . . . .
C47 C -0.1472(5) 0.1013(5) 0.4045(5) 0.0563(18) Uani 1 1 d . . . . .
H47 H -0.117640 0.080669 0.441282 0.068 Uiso 1 1 calc R . . . .
C48 C -0.0893(5) 0.1670(5) 0.3962(4) 0.0539(18) Uani 1 1 d . . . . .
H48 H -0.020792 0.191126 0.428309 0.065 Uiso 1 1 calc R . . . .
Zn1 Zn 0.000000 0.500000 0.500000 0.0561(4) Uani 1 2 d S T P . .
N5 N 0.1248(4) 0.5975(4) 0.5190(4) 0.0572(16) Uani 1 1 d . . . . .
N6 N -0.0829(4) 0.5249(4) 0.4087(4) 0.0619(17) Uani 1 1 d . . . . .
C49 C 0.2162(5) 0.6220(5) 0.5776(4) 0.0551(18) Uani 1 1 d . . . . .
C50 C 0.2845(6) 0.6919(6) 0.5733(5) 0.066(2) Uani 1 1 d . . . . .
H50 H 0.351970 0.721183 0.607135 0.080 Uiso 1 1 calc R . . . .
C51 C 0.2317(6) 0.7064(5) 0.5109(5) 0.064(2) Uani 1 1 d . . . . .
H51 H 0.255409 0.747138 0.493176 0.076 Uiso 1 1 calc R . . . .
C52 C 0.1282(5) 0.6440(5) 0.4764(4) 0.058(2) Uani 1 1 d . . . . .
C53 C 0.0493(5) 0.6415(5) 0.4131(4) 0.0581(19) Uani 1 1 d . . . . .
C54 C -0.0501(5) 0.5863(5) 0.3822(4) 0.0560(18) Uani 1 1 d . . . . .
C55 C -0.1351(6) 0.5793(6) 0.3156(5) 0.063(2) Uani 1 1 d . . . . .
H55 H -0.134933 0.614283 0.287849 0.076 Uiso 1 1 calc R . . . .
C56 C -0.2141(5) 0.5131(5) 0.3011(5) 0.061(2) Uani 1 1 d . . . . .
H56 H -0.277633 0.493040 0.260382 0.073 Uiso 1 1 calc R . . . .
C57 C -0.1834(5) 0.4789(5) 0.3595(4) 0.0555(19) Uani 1 1 d . . . . .
C58 C -0.2430(5) 0.4113(5) 0.3655(4) 0.059(2) Uani 1 1 d . . . . .
H58 H -0.308679 0.384984 0.327209 0.070 Uiso 1 1 calc R . . . .
C59 C 0.0710(5) 0.7006(6) 0.3738(4) 0.066(2) Uani 1 1 d . . . . .
C60 C 0.1317(6) 0.6888(6) 0.3279(4) 0.070(2) Uani 1 1 d . . . . .
H60 H 0.158442 0.644626 0.323208 0.084 Uiso 1 1 calc R . . . .
C61 C 0.1515(7) 0.7406(7) 0.2909(5) 0.077(3) Uani 1 1 d . . . . .
H61 H 0.192003 0.731724 0.261385 0.092 Uiso 1 1 calc R . . . .
C62 C 0.1121(8) 0.8070(8) 0.2963(6) 0.097(3) Uani 1 1 d . . . . .
H62 H 0.125389 0.841832 0.270104 0.117 Uiso 1 1 calc R . . . .
C63 C 0.0523(8) 0.8207(8) 0.3417(6) 0.093(3) Uani 1 1 d . . . . .
H63 H 0.026655 0.865455 0.346524 0.111 Uiso 1 1 calc R . . . .
C64 C 0.0318(7) 0.7680(6) 0.3789(5) 0.073(2) Uani 1 1 d . . . . .
H64 H -0.008992 0.776880 0.408112 0.087 Uiso 1 1 calc R . . . .
P1 P 0.40291(14) 0.79148(12) 0.19130(9) 0.0518(5) Uani 1 1 d . . . . .
F1 F 0.4325(3) 0.7404(3) 0.1196(2) 0.0602(10) Uani 1 1 d . . . . .
F2 F 0.3751(4) 0.8422(3) 0.2638(2) 0.0676(11) Uani 1 1 d . . . . .
F3 F 0.4702(4) 0.8799(3) 0.1983(2) 0.0683(12) Uani 1 1 d . . . . .
F4 F 0.3065(4) 0.7922(4) 0.1289(3) 0.0878(16) Uani 1 1 d . . . . .
F5 F 0.3403(5) 0.7024(3) 0.1861(3) 0.0945(17) Uani 1 1 d . . . . .
F6 F 0.5012(4) 0.7896(4) 0.2556(2) 0.0810(14) Uani 1 1 d . . . . .
P2 P 0.20189(12) 0.45379(12) 0.15900(9) 0.0460(4) Uani 1 1 d . . . . .
F7 F 0.2366(4) 0.3999(4) 0.0928(3) 0.0799(14) Uani 1 1 d . . . . .
F8 F 0.1684(3) 0.5085(2) 0.22704(19) 0.0458(8) Uani 1 1 d . . . . .
F9 F 0.2950(3) 0.5387(3) 0.1861(3) 0.0596(10) Uani 1 1 d . . . . .
F10 F 0.1327(3) 0.4785(4) 0.0960(2) 0.0749(14) Uani 1 1 d . . . . .
F11 F 0.1106(3) 0.3712(3) 0.1359(2) 0.0656(11) Uani 1 1 d . . . . .
F12 F 0.2716(3) 0.4294(3) 0.2246(2) 0.0576(10) Uani 1 1 d . . . . .
P3 P 0.44336(17) 0.75733(18) 0.87509(14) 0.0781(7) Uani 1 1 d . . . . .
F13 F 0.4496(6) 0.7430(6) 0.7896(4) 0.155(4) Uani 1 1 d . . . . .
F14 F 0.4373(5) 0.7714(5) 0.9586(3) 0.106(2) Uani 1 1 d . . . . .
F15 F 0.5374(4) 0.8415(4) 0.9142(3) 0.0879(15) Uani 1 1 d . . . . .
F16 F 0.3683(5) 0.8078(6) 0.8605(6) 0.134(3) Uani 1 1 d . . . . .
F17 F 0.3498(5) 0.6715(5) 0.8355(4) 0.130(3) Uani 1 1 d . . . . .
F18 F 0.5181(7) 0.7077(5) 0.8917(8) 0.167(4) Uani 1 1 d . . . . .
P4 P 0.1662(4) 0.1125(3) 0.4807(3) 0.072(2) Uani 0.505(10) 1 d D U . A 1
P4A P 0.1548(4) 0.1221(4) 0.4887(4) 0.095(3) Uani 0.495(10) 1 d D U . A 2
F19 F 0.0664(4) 0.0706(5) 0.4012(4) 0.119(2) Uani 1 1 d D . . . .
F20 F 0.2564(3) 0.1618(3) 0.5675(3) 0.0911(17) Uani 1 1 d D . . . .
F21 F 0.0810(7) 0.1284(8) 0.5152(7) 0.091(3) Uani 0.505(10) 1 d D U . A 1
F21A F 0.1393(6) 0.2116(6) 0.5255(7) 0.085(3) Uani 0.495(10) 1 d D U . A 2
F22 F 0.1697(8) 0.1945(6) 0.4596(7) 0.090(3) Uani 0.505(10) 1 d D U . A 1
F22A F 0.2353(7) 0.1681(7) 0.4619(7) 0.089(3) Uani 0.495(10) 1 d D U . A 2
F23 F 0.2283(7) 0.0848(7) 0.4258(7) 0.091(3) Uani 0.505(10) 1 d D U . A 1
F23A F 0.1968(9) 0.0452(7) 0.4741(8) 0.103(4) Uani 0.495(10) 1 d D U . A 2
F24 F 0.1427(8) 0.0208(5) 0.4840(7) 0.079(3) Uani 0.505(10) 1 d D U . A 1
F24A F 0.1007(10) 0.0896(8) 0.5395(10) 0.121(5) Uani 0.495(10) 1 d D U . A 2
O1 O 0.3758(5) 0.3236(5) 0.3108(4) 0.103(2) Uani 1 1 d . . . . .
C65 C 0.2979(8) 0.2714(7) 0.2567(6) 0.087(3) Uani 1 1 d . . . . .
C66 C 0.2838(9) 0.2369(8) 0.1665(7) 0.104(3) Uani 1 1 d . . . . .
H66A H 0.228128 0.248928 0.136462 0.156 Uiso 1 1 calc GR . . . .
H66B H 0.270276 0.176220 0.145954 0.156 Uiso 1 1 calc GR . . . .
H66C H 0.344212 0.264167 0.161639 0.156 Uiso 1 1 calc GR . . . .
C67 C 0.2041(10) 0.2415(10) 0.2673(10) 0.133(5) Uani 1 1 d . . . . .
H67A H 0.217708 0.258271 0.323528 0.199 Uiso 1 1 calc GR . . . .
H67B H 0.176142 0.180317 0.239957 0.199 Uiso 1 1 calc GR . . . .
H67C H 0.156774 0.266216 0.245352 0.199 Uiso 1 1 calc GR . . . .
O2 O -0.0604(4) 0.6618(4) 0.1094(3) 0.0666(14) Uani 1 1 d . . . . .
C68 C -0.0054(6) 0.6892(6) 0.0808(4) 0.065(2) Uani 1 1 d . . . . .
C69 C 0.0653(7) 0.6454(10) 0.0598(7) 0.126(5) Uani 1 1 d . . . . .
H69A H 0.132278 0.676916 0.099889 0.189 Uiso 1 1 calc GR . . . .
H69B H 0.064658 0.642115 0.008388 0.189 Uiso 1 1 calc GR . . . .
H69C H 0.044712 0.588693 0.057713 0.189 Uiso 1 1 calc GR . . . .
C70 C -0.0033(15) 0.7659(9) 0.0652(8) 0.141(6) Uani 1 1 d . . . . .
H70A H -0.053356 0.750508 0.013123 0.212 Uiso 1 1 calc GR . . . .
H70B H 0.062287 0.791855 0.066908 0.212 Uiso 1 1 calc GR . . . .
H70C H -0.017363 0.805751 0.105451 0.212 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C12 119.1(6) . . ?
C10 N1 C9 122.2(5) . . ?
C10 N1 C12 118.4(6) . . ?
C21 N2 C22 118.2(6) . . ?
C21 N2 C24 119.9(5) . . ?
C22 N2 C24 120.7(5) . . ?
C40 N3 C42 121.2(5) . . ?
C40 N3 C44 120.8(5) . . ?
C42 N3 C44 117.7(6) . . ?
C45 N4 C41 119.3(5) . 2_566 ?
C47 N4 C41 120.5(6) . 2_566 ?
C47 N4 C45 120.2(6) . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 C7 121.0(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 117.8(6) . . ?
C2 C3 C19 121.3(5) . . ?
C4 C3 C19 120.6(5) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.9(5) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C33 120.7(5) . . ?
C6 C5 C33 121.6(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 120.2(5) . . ?
C11 C7 C1 120.9(6) . . ?
C11 C7 C8 118.9(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 119.7(6) . . ?
N1 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C10 H10 120.1 . . ?
N1 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C7 C11 H11 120.0 . . ?
C10 C11 C7 120.1(6) . . ?
C10 C11 H11 120.0 . . ?
N1 C12 H12A 110.1 . . ?
N1 C12 H12B 110.1 . . ?
N1 C12 C13 108.1(4) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C14 C13 C12 119.4(7) . . ?
C18 C13 C12 120.3(6) . . ?
C18 C13 C14 120.3(6) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 C44 119.6(6) . 2_566 ?
C17 C16 C44 119.2(6) . 2_566 ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.7(7) . . ?
C18 C17 H17 121.2 . . ?
C13 C18 C17 121.3(6) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C3 121.4(5) . . ?
C20 C19 C23 117.7(6) . . ?
C23 C19 C3 120.7(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
N2 C21 C20 122.3(6) . . ?
N2 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N2 C22 H22 118.8 . . ?
N2 C22 C23 122.4(5) . . ?
C23 C22 H22 118.8 . . ?
C19 C23 H23 120.6 . . ?
C22 C23 C19 118.7(5) . . ?
C22 C23 H23 120.6 . . ?
N2 C24 H24A 110.3 . . ?
N2 C24 H24B 110.3 . . ?
N2 C24 C25 107.0(4) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 C37 120.3(5) . . ?
C37 C25 C24 119.9(5) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C41 118.1(6) . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 C41 121.3(6) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C37 120.0(6) . . ?
C37 C29 H29 120.0 . . ?
C32 C30 C34 120.8(5) . . ?
C32 C30 C38 119.7(5) . . ?
C38 C30 C34 119.4(5) . . ?
C32 C31 C35 120.8(5) . . ?
C32 C31 C39 118.3(5) . . ?
C39 C31 C35 120.9(5) . . ?
C30 C32 C31 121.3(5) . . ?
C30 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C38 C33 C5 120.5(5) . . ?
C38 C33 C39 117.2(5) . . ?
C39 C33 C5 122.3(5) . . ?
C36 C34 C30 120.9(6) . . ?
C36 C34 C43 118.4(6) . . ?
C43 C34 C30 120.7(6) . . ?
C46 C35 C31 121.8(6) . . ?
C48 C35 C31 122.4(5) . . ?
C48 C35 C46 115.8(6) . . ?
C34 C36 H36 119.6 . . ?
C34 C36 C42 120.8(6) . . ?
C42 C36 H36 119.6 . . ?
C25 C37 C29 119.4(6) . . ?
C25 C37 H37 120.3 . . ?
C29 C37 H37 120.3 . . ?
C30 C38 C33 121.6(6) . . ?
C30 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C31 C39 H39 119.0 . . ?
C33 C39 C31 121.9(5) . . ?
C33 C39 H39 119.0 . . ?
N3 C40 H40 119.1 . . ?
N3 C40 C43 121.9(6) . . ?
C43 C40 H40 119.1 . . ?
N4 C41 C28 108.4(5) 2_566 . ?
N4 C41 H41A 110.0 2_566 . ?
N4 C41 H41B 110.0 2_566 . ?
C28 C41 H41A 110.0 . . ?
C28 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
N3 C42 C36 119.1(6) . . ?
N3 C42 H42 120.5 . . ?
C36 C42 H42 120.5 . . ?
C34 C43 H43 120.8 . . ?
C40 C43 C34 118.5(7) . . ?
C40 C43 H43 120.8 . . ?
N3 C44 C16 107.2(4) . 2_566 ?
N3 C44 H44A 110.3 . . ?
N3 C44 H44B 110.3 . . ?
C16 C44 H44A 110.3 2_566 . ?
C16 C44 H44B 110.3 2_566 . ?
H44A C44 H44B 108.5 . . ?
N4 C45 H45 119.5 . . ?
N4 C45 C46 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C35 C46 H46 119.7 . . ?
C45 C46 C35 120.6(7) . . ?
C45 C46 H46 119.7 . . ?
N4 C47 H47 119.8 . . ?
N4 C47 C48 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C35 C48 H48 119.0 . . ?
C47 C48 C35 121.9(6) . . ?
C47 C48 H48 119.0 . . ?
N5 Zn1 N5 180.0(4) 2_566 . ?
N6 Zn1 N5 91.5(3) 2_566 . ?
N6 Zn1 N5 91.5(3) . 2_566 ?
N6 Zn1 N5 88.5(3) . . ?
N6 Zn1 N5 88.5(3) 2_566 2_566 ?
N6 Zn1 N6 180.0(3) . 2_566 ?
C49 N5 Zn1 123.7(6) . . ?
C52 N5 Zn1 126.4(5) . . ?
C52 N5 C49 109.9(6) . . ?
C54 N6 Zn1 127.7(5) . . ?
C54 N6 C57 107.6(7) . . ?
C57 N6 Zn1 124.6(6) . . ?
N5 C49 C50 108.5(7) . . ?
N5 C49 C58 127.2(7) . 2_566 ?
C58 C49 C50 124.3(7) 2_566 . ?
C49 C50 H50 126.4 . . ?
C51 C50 C49 107.2(7) . . ?
C51 C50 H50 126.4 . . ?
C50 C51 H51 127.0 . . ?
C50 C51 C52 106.0(8) . . ?
C52 C51 H51 127.0 . . ?
N5 C52 C51 108.4(7) . . ?
N5 C52 C53 128.1(7) . . ?
C53 C52 C51 123.4(8) . . ?
C52 C53 C54 124.5(8) . . ?
C52 C53 C59 118.7(7) . . ?
C54 C53 C59 116.8(7) . . ?
N6 C54 C53 124.7(7) . . ?
N6 C54 C55 108.0(6) . . ?
C53 C54 C55 127.2(8) . . ?
C54 C55 H55 126.2 . . ?
C56 C55 C54 107.7(8) . . ?
C56 C55 H55 126.2 . . ?
C55 C56 H56 125.9 . . ?
C55 C56 C57 108.1(7) . . ?
C57 C56 H56 125.9 . . ?
N6 C57 C56 108.5(7) . . ?
C58 C57 N6 125.5(8) . . ?
C58 C57 C56 125.9(6) . . ?
C49 C58 H58 116.3 2_566 . ?
C57 C58 C49 127.3(6) . 2_566 ?
C57 C58 H58 116.3 . . ?
C60 C59 C53 120.0(8) . . ?
C64 C59 C53 122.7(7) . . ?
C64 C59 C60 117.3(9) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.3(9) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.8(9) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(11) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(11) . . ?
C64 C63 H63 120.1 . . ?
C59 C64 H64 119.3 . . ?
C63 C64 C59 121.4(9) . . ?
C63 C64 H64 119.3 . . ?
F1 P1 F6 89.8(2) . . ?
F2 P1 F1 179.0(3) . . ?
F2 P1 F3 89.9(2) . . ?
F2 P1 F6 89.2(2) . . ?
F3 P1 F1 90.1(2) . . ?
F3 P1 F6 88.7(3) . . ?
F4 P1 F1 90.3(2) . . ?
F4 P1 F2 90.7(3) . . ?
F4 P1 F3 92.1(3) . . ?
F4 P1 F5 90.4(4) . . ?
F4 P1 F6 179.2(4) . . ?
F5 P1 F1 89.1(3) . . ?
F5 P1 F2 90.8(3) . . ?
F5 P1 F3 177.4(4) . . ?
F5 P1 F6 88.8(3) . . ?
F7 P2 F8 179.1(3) . . ?
F7 P2 F9 91.5(3) . . ?
F7 P2 F12 90.1(3) . . ?
F9 P2 F8 88.1(2) . . ?
F10 P2 F7 91.0(3) . . ?
F10 P2 F8 89.8(2) . . ?
F10 P2 F9 90.9(3) . . ?
F10 P2 F11 90.4(3) . . ?
F10 P2 F12 178.9(2) . . ?
F11 P2 F7 90.3(3) . . ?
F11 P2 F8 90.0(2) . . ?
F11 P2 F9 177.7(2) . . ?
F11 P2 F12 89.4(2) . . ?
F12 P2 F8 89.0(2) . . ?
F12 P2 F9 89.2(2) . . ?
F14 P3 F13 179.9(6) . . ?
F14 P3 F15 91.1(3) . . ?
F14 P3 F16 89.8(4) . . ?
F14 P3 F17 89.1(3) . . ?
F14 P3 F18 88.9(5) . . ?
F15 P3 F13 88.9(3) . . ?
F15 P3 F17 179.0(5) . . ?
F16 P3 F13 90.2(5) . . ?
F16 P3 F15 91.6(4) . . ?
F16 P3 F17 89.4(5) . . ?
F17 P3 F13 90.9(3) . . ?
F18 P3 F13 91.2(6) . . ?
F18 P3 F15 88.2(4) . . ?
F18 P3 F16 178.6(6) . . ?
F18 P3 F17 90.8(5) . . ?
F19 P4 F20 171.0(5) . . ?
F19 P4 F21 77.6(6) . . ?
F19 P4 F22 81.3(5) . . ?
F19 P4 F23 88.5(5) . . ?
F19 P4 F24 86.7(5) . . ?
F20 P4 F22 96.5(5) . . ?
F21 P4 F20 93.7(5) . . ?
F21 P4 F22 89.5(5) . . ?
F23 P4 F20 100.2(6) . . ?
F23 P4 F21 166.1(7) . . ?
F23 P4 F22 89.1(5) . . ?
F24 P4 F20 95.5(5) . . ?
F24 P4 F21 88.9(5) . . ?
F24 P4 F22 167.9(7) . . ?
F24 P4 F23 89.6(5) . . ?
F20 P4A F19 167.5(5) . . ?
F21A P4A F19 105.9(6) . . ?
F21A P4A F20 85.0(5) . . ?
F22A P4A F19 96.9(6) . . ?
F22A P4A F20 77.1(5) . . ?
F22A P4A F21A 87.7(5) . . ?
F23A P4A F19 89.7(6) . . ?
F23A P4A F20 79.3(6) . . ?
F23A P4A F21A 164.3(7) . . ?
F23A P4A F22A 89.0(6) . . ?
F23A P4A F24A 90.1(6) . . ?
F24A P4A F19 99.5(8) . . ?
F24A P4A F20 86.6(7) . . ?
F24A P4A F21A 88.7(6) . . ?
F24A P4A F22A 163.6(8) . . ?
O1 C65 C66 123.3(11) . . ?
O1 C65 C67 124.2(11) . . ?
C67 C65 C66 112.2(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O2 C68 C69 120.0(10) . . ?
O2 C68 C70 123.1(10) . . ?
C70 C68 C69 116.8(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.352(9) . ?
N1 C10 1.336(9) . ?
N1 C12 1.502(8) . ?
N2 C21 1.341(8) . ?
N2 C22 1.355(8) . ?
N2 C24 1.478(8) . ?
N3 C40 1.310(9) . ?
N3 C42 1.364(8) . ?
N3 C44 1.492(8) . ?
N4 C41 1.513(9) 2_566 ?
N4 C45 1.342(10) . ?
N4 C47 1.329(9) . ?
C1 C2 1.394(9) . ?
C1 C6 1.402(8) . ?
C1 C7 1.486(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(9) . ?
C3 C4 1.399(8) . ?
C3 C19 1.482(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(9) . ?
C5 C6 1.390(9) . ?
C5 C33 1.509(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(9) . ?
C7 C11 1.387(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.383(9) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(8) . ?
C13 C14 1.379(10) . ?
C13 C18 1.353(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(10) . ?
C16 C17 1.392(10) . ?
C16 C44 1.532(8) 2_566 ?
C17 H17 0.9300 . ?
C17 C18 1.406(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(9) . ?
C19 C23 1.410(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(10) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(9) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.496(8) . ?
C25 C26 1.369(8) . ?
C25 C37 1.389(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.405(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(9) . ?
C28 C29 1.367(9) . ?
C28 C41 1.530(8) . ?
C29 H29 0.9300 . ?
C29 C37 1.406(9) . ?
C30 C32 1.366(9) . ?
C30 C34 1.492(9) . ?
C30 C38 1.392(8) . ?
C31 C32 1.390(9) . ?
C31 C35 1.484(9) . ?
C31 C39 1.401(8) . ?
C32 H32 0.9300 . ?
C33 C38 1.395(9) . ?
C33 C39 1.400(9) . ?
C34 C36 1.372(9) . ?
C34 C43 1.404(9) . ?
C35 C46 1.398(9) . ?
C35 C48 1.380(10) . ?
C36 H36 0.9300 . ?
C36 C42 1.382(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C43 1.383(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C45 C46 1.362(11) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.364(11) . ?
C48 H48 0.9300 . ?
Zn1 N5 2.076(6) 2_566 ?
Zn1 N5 2.076(6) . ?
Zn1 N6 2.049(7) . ?
Zn1 N6 2.049(7) 2_566 ?
N5 C49 1.347(10) . ?
N5 C52 1.326(11) . ?
N6 C54 1.384(11) . ?
N6 C57 1.385(9) . ?
C49 C50 1.452(12) . ?
C49 C58 1.390(12) 2_566 ?
C50 H50 0.9300 . ?
C50 C51 1.352(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.483(11) . ?
C52 C53 1.392(11) . ?
C53 C54 1.399(10) . ?
C53 C59 1.494(13) . ?
C54 C55 1.451(11) . ?
C55 H55 0.9300 . ?
C55 C56 1.346(12) . ?
C56 H56 0.9300 . ?
C56 C57 1.434(12) . ?
C57 C58 1.376(12) . ?
C58 H58 0.9300 . ?
C59 C60 1.415(11) . ?
C59 C64 1.408(13) . ?
C60 H60 0.9300 . ?
C60 C61 1.352(14) . ?
C61 H61 0.9300 . ?
C61 C62 1.393(16) . ?
C62 H62 0.9300 . ?
C62 C63 1.400(17) . ?
C63 H63 0.9300 . ?
C63 C64 1.370(15) . ?
C64 H64 0.9300 . ?
P1 F1 1.602(4) . ?
P1 F2 1.595(4) . ?
P1 F3 1.596(5) . ?
P1 F4 1.570(5) . ?
P1 F5 1.594(6) . ?
P1 F6 1.617(5) . ?
P2 F7 1.594(4) . ?
P2 F8 1.612(4) . ?
P2 F9 1.610(5) . ?
P2 F10 1.575(5) . ?
P2 F11 1.588(5) . ?
P2 F12 1.608(4) . ?
P3 F13 1.598(7) . ?
P3 F14 1.559(6) . ?
P3 F15 1.575(6) . ?
P3 F16 1.570(8) . ?
P3 F17 1.588(7) . ?
P3 F18 1.562(10) . ?
P4 F19 1.590(6) . ?
P4 F20 1.603(6) . ?
P4 F21 1.602(7) . ?
P4 F22 1.609(7) . ?
P4 F23 1.601(7) . ?
P4 F24 1.600(7) . ?
P4A F19 1.602(6) . ?
P4A F20 1.601(6) . ?
P4A F21A 1.594(7) . ?
P4A F22A 1.586(8) . ?
P4A F23A 1.574(7) . ?
P4A F24A 1.580(8) . ?
O1 C65 1.216(12) . ?
C65 C66 1.558(16) . ?
C65 C67 1.460(17) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O2 C68 1.199(9) . ?
C68 C69 1.483(14) . ?
C68 C70 1.465(17) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C10 C11 C7 -0.3(8) . . . . ?
N1 C12 C13 C14 96.5(7) . . . . ?
N1 C12 C13 C18 -82.4(7) . . . . ?
N2 C22 C23 C19 1.2(8) . . . . ?
N2 C24 C25 C26 88.6(6) . . . . ?
N2 C24 C25 C37 -85.3(6) . . . . ?
N3 C40 C43 C34 1.6(9) . . . . ?
N4 C45 C46 C35 2.0(12) . . . . ?
N4 C47 C48 C35 -1.0(11) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C19 173.2(5) . . . . ?
C1 C7 C8 C9 -176.2(5) . . . . ?
C1 C7 C11 C10 176.5(5) . . . . ?
C2 C1 C6 C5 -1.9(8) . . . . ?
C2 C1 C7 C8 -157.5(5) . . . . ?
C2 C1 C7 C11 24.6(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C2 C3 C19 C20 -15.9(8) . . . . ?
C2 C3 C19 C23 168.7(5) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C33 179.0(5) . . . . ?
C3 C19 C20 C21 -168.9(5) . . . . ?
C3 C19 C23 C22 168.9(5) . . . . ?
C4 C3 C19 C20 157.3(5) . . . . ?
C4 C3 C19 C23 -18.1(8) . . . . ?
C4 C5 C6 C1 1.9(8) . . . . ?
C4 C5 C33 C38 1.3(8) . . . . ?
C4 C5 C33 C39 -179.4(5) . . . . ?
C5 C33 C38 C30 179.5(5) . . . . ?
C5 C33 C39 C31 -179.3(5) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
C6 C1 C7 C8 27.9(7) . . . . ?
C6 C1 C7 C11 -150.0(5) . . . . ?
C6 C5 C33 C38 -178.6(5) . . . . ?
C6 C5 C33 C39 0.8(8) . . . . ?
C7 C1 C2 C3 -173.8(5) . . . . ?
C7 C1 C6 C5 172.8(5) . . . . ?
C7 C8 C9 N1 -0.4(8) . . . . ?
C8 C7 C11 C10 -1.4(8) . . . . ?
C9 N1 C10 C11 1.7(8) . . . . ?
C9 N1 C12 C13 -91.6(7) . . . . ?
C10 N1 C9 C8 -1.4(8) . . . . ?
C10 N1 C12 C13 82.5(7) . . . . ?
C11 C7 C8 C9 1.8(7) . . . . ?
C12 N1 C9 C8 172.5(5) . . . . ?
C12 N1 C10 C11 -172.1(5) . . . . ?
C12 C13 C14 C15 -176.3(5) . . . . ?
C12 C13 C18 C17 176.0(5) . . . . ?
C13 C14 C15 C16 -0.5(9) . . . . ?
C14 C13 C18 C17 -2.9(8) . . . . ?
C14 C15 C16 C17 -1.3(9) . . . . ?
C14 C15 C16 C44 174.5(5) . . . 2_566 ?
C15 C16 C17 C18 0.9(8) . . . . ?
C16 C17 C18 C13 1.1(8) . . . . ?
C18 C13 C14 C15 2.5(8) . . . . ?
C19 C3 C4 C5 -173.1(5) . . . . ?
C19 C20 C21 N2 -1.1(9) . . . . ?
C20 C19 C23 C22 -6.7(8) . . . . ?
C21 N2 C22 C23 4.4(8) . . . . ?
C21 N2 C24 C25 -73.3(6) . . . . ?
C22 N2 C21 C20 -4.5(8) . . . . ?
C22 N2 C24 C25 94.5(6) . . . . ?
C23 C19 C20 C21 6.7(8) . . . . ?
C24 N2 C21 C20 163.6(5) . . . . ?
C24 N2 C22 C23 -163.6(5) . . . . ?
C24 C25 C26 C27 -173.9(6) . . . . ?
C24 C25 C37 C29 175.0(5) . . . . ?
C25 C26 C27 C28 0.9(9) . . . . ?
C26 C25 C37 C29 1.1(9) . . . . ?
C26 C27 C28 C29 -3.0(10) . . . . ?
C26 C27 C28 C41 178.0(6) . . . . ?
C27 C28 C29 C37 4.1(10) . . . . ?
C27 C28 C41 N4 -98.7(7) . . . 2_566 ?
C28 C29 C37 C25 -3.1(9) . . . . ?
C29 C28 C41 N4 82.3(7) . . . 2_566 ?
C30 C34 C36 C42 -174.3(5) . . . . ?
C30 C34 C43 C40 173.6(5) . . . . ?
C31 C35 C46 C45 178.1(7) . . . . ?
C31 C35 C48 C47 -178.5(7) . . . . ?
C32 C30 C34 C36 149.3(6) . . . . ?
C32 C30 C34 C43 -28.6(8) . . . . ?
C32 C30 C38 C33 -0.4(8) . . . . ?
C32 C31 C35 C46 -12.2(9) . . . . ?
C32 C31 C35 C48 169.0(6) . . . . ?
C32 C31 C39 C33 0.0(8) . . . . ?
C33 C5 C6 C1 -178.2(5) . . . . ?
C34 C30 C32 C31 -177.5(5) . . . . ?
C34 C30 C38 C33 177.6(5) . . . . ?
C34 C36 C42 N3 -0.2(8) . . . . ?
C35 C31 C32 C30 -177.8(5) . . . . ?
C35 C31 C39 C33 177.6(5) . . . . ?
C36 C34 C43 C40 -4.4(8) . . . . ?
C37 C25 C26 C27 0.0(9) . . . . ?
C38 C30 C32 C31 0.4(9) . . . . ?
C38 C30 C34 C36 -28.6(8) . . . . ?
C38 C30 C34 C43 153.5(5) . . . . ?
C38 C33 C39 C31 0.0(8) . . . . ?
C39 C31 C32 C30 -0.2(8) . . . . ?
C39 C31 C35 C46 170.2(6) . . . . ?
C39 C31 C35 C48 -8.6(9) . . . . ?
C39 C33 C38 C30 0.1(8) . . . . ?
C40 N3 C42 C36 -2.8(8) . . . . ?
C40 N3 C44 C16 91.0(6) . . . 2_566 ?
C41 N4 C45 C46 177.6(7) 2_566 . . . ?
C41 N4 C47 C48 -178.0(6) 2_566 . . . ?
C41 C28 C29 C37 -176.9(6) . . . . ?
C42 N3 C40 C43 2.0(8) . . . . ?
C42 N3 C44 C16 -83.5(6) . . . 2_566 ?
C43 C34 C36 C42 3.7(8) . . . . ?
C44 N3 C40 C43 -172.2(5) . . . . ?
C44 N3 C42 C36 171.6(5) . . . . ?
C44 C16 C17 C18 -174.8(5) 2_566 . . . ?
C45 N4 C47 C48 -0.3(11) . . . . ?
C46 C35 C48 C47 2.6(10) . . . . ?
C47 N4 C45 C46 -0.2(11) . . . . ?
C48 C35 C46 C45 -3.0(10) . . . . ?
Zn1 N5 C49 C50 -179.6(4) . . . . ?
Zn1 N5 C49 C58 -0.6(9) . . . 2_566 ?
Zn1 N5 C52 C51 179.8(4) . . . . ?
Zn1 N5 C52 C53 3.8(9) . . . . ?
Zn1 N6 C54 C53 2.1(9) . . . . ?
Zn1 N6 C54 C55 179.2(4) . . . . ?
Zn1 N6 C57 C56 -177.9(4) . . . . ?
Zn1 N6 C57 C58 1.6(9) . . . . ?
N5 C49 C50 C51 -0.9(7) . . . . ?
N5 C52 C53 C54 -1.1(11) . . . . ?
N5 C52 C53 C59 179.8(6) . . . . ?
N6 C54 C55 C56 -2.7(7) . . . . ?
N6 C57 C58 C49 2.2(11) . . . 2_566 ?
C49 N5 C52 C51 -1.0(7) . . . . ?
C49 N5 C52 C53 -176.9(6) . . . . ?
C49 C50 C51 C52 0.3(7) . . . . ?
C50 C51 C52 N5 0.4(7) . . . . ?
C50 C51 C52 C53 176.6(6) . . . . ?
C51 C52 C53 C54 -176.6(6) . . . . ?
C51 C52 C53 C59 4.4(9) . . . . ?
C52 N5 C49 C50 1.1(7) . . . . ?
C52 N5 C49 C58 -179.9(6) . . . 2_566 ?
C52 C53 C54 N6 -2.1(10) . . . . ?
C52 C53 C54 C55 -178.6(6) . . . . ?
C52 C53 C59 C60 68.1(9) . . . . ?
C52 C53 C59 C64 -113.1(8) . . . . ?
C53 C54 C55 C56 174.3(6) . . . . ?
C53 C59 C60 C61 179.2(7) . . . . ?
C53 C59 C64 C63 -179.5(8) . . . . ?
C54 N6 C57 C56 -0.4(7) . . . . ?
C54 N6 C57 C58 179.1(6) . . . . ?
C54 C53 C59 C60 -111.0(7) . . . . ?
C54 C53 C59 C64 67.7(9) . . . . ?
C54 C55 C56 C57 2.4(7) . . . . ?
C55 C56 C57 N6 -1.3(7) . . . . ?
C55 C56 C57 C58 179.2(6) . . . . ?
C56 C57 C58 C49 -178.4(6) . . . 2_566 ?
C57 N6 C54 C53 -175.3(6) . . . . ?
C57 N6 C54 C55 1.9(7) . . . . ?
C58 C49 C50 C51 -179.8(6) 2_566 . . . ?
C59 C53 C54 N6 177.0(6) . . . . ?
C59 C53 C54 C55 0.4(10) . . . . ?
C59 C60 C61 C62 -0.4(12) . . . . ?
C60 C59 C64 C63 -0.7(12) . . . . ?
C60 C61 C62 C63 0.8(14) . . . . ?
C61 C62 C63 C64 -1.2(15) . . . . ?
C62 C63 C64 C59 1.1(14) . . . . ?
C64 C59 C60 C61 0.3(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.832 0.000 0.000 1032.2 279.1 ?
