#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/94/1529428.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_1529428
loop_
_publ_author_name
'Windle, Christopher D.'
'George, Michael W.'
'Perutz, Robin N.'
'Summers, Peter A.'
'Sun, Xue Zhong'
'Whitwood, Adrian C.'
_publ_section_title
;
 Comparison of rhenium--porphyrin dyads for CO2photoreduction:
 photocatalytic studies and charge separation dynamics studied by
 time-resolved IR spectroscopy
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              6847
_journal_paper_doi               10.1039/C5SC02099A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C65 H44 N8 O4 Re Zn, 2(F3 P0.5), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C67.5 H49 Cl5 F6 N8 O4 P Re Zn'
_chemical_formula_weight         1609.93
_chemical_name_systematic
'5-{4-[Rhenium(I)tricarbonyl(3-picoline)-4-methyl-2,2?-bipyridine- 4?-carboxyamidyl]phenyl}-10,15,20-triphenylporphyrinatozinc(II) hexafluorophosphate'
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-06-10 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.752(3)
_cell_angle_beta                 92.264(3)
_cell_angle_gamma                106.821(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9474(5)
_cell_length_b                   15.8804(5)
_cell_length_c                   17.3277(6)
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      29.6540
_cell_measurement_theta_min      3.2910
_cell_volume                     3357.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    2.00   92.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9865   57.0000  -90.0000 90

  2 omega   25.00   69.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9865 -107.0000  143.0000 44

  3 omega   -7.00   49.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9865   77.0000    0.0000 56

  4 omega  -43.00   36.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9865  -57.0000   30.0000 79

  5 omega  -17.00   96.00   1.0000   65.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9865   19.0000 -150.0000 113
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0066577000
_diffrn_orient_matrix_UB_12      0.0061564000
_diffrn_orient_matrix_UB_13      -0.0393976000
_diffrn_orient_matrix_UB_21      -0.0570231000
_diffrn_orient_matrix_UB_22      -0.0153352000
_diffrn_orient_matrix_UB_23      -0.0087021000
_diffrn_orient_matrix_UB_31      -0.0022886000
_diffrn_orient_matrix_UB_32      0.0443829000
_diffrn_orient_matrix_UB_33      0.0100463000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.1612
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.0831
_refine_diff_density_max         4.118
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         14802
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1209P)²+7.5250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12030
_reflns_number_total             14802
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc02099a2.cif
_cod_data_source_block           rnp1309
_cod_depositor_comments
'Adding full bibliography for 1529427--1529428.cif.'
_cod_original_formula_sum        'C67.50 H49 Cl5 F6 N8 O4 P Re Zn'
_cod_database_code               1529428
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C67.5 H49 Cl5 F6 N8 O4 P1 Re1 Zn1'
_chemical_oxdiff_usercomment     'Christopher DYAD1'
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-F4 = P2-F5 = P2-F6 = P2-F7 = P2-F8 = P2-F9
 1.6 with sigma of 0.005
 C52A-C52
 1 with sigma of 0.02
 Cl5-C70 \\sim C70-Cl6
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F4-F7 \\sim F4-F8
 with sigma of 0.005
 F9-F5 \\sim F9-F6 \\sim F9-F7 \\sim F9-F8
 with sigma of 0.005
 F5-F6 \\sim F6-F7 \\sim F7-F8 \\sim F8-F5
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(F5) = Uanis(F7)
Uanis(F4) = Uanis(F9)
Uanis(F6) = Uanis(F8)
Uanis(C53) = Uanis(C53A)
Uanis(C52) = Uanis(C52A)
Uanis(C51) = Uanis(C51A)
Uanis(C50) = Uanis(C50A)
Uanis(C48) = Uanis(C48A)
Uanis(C49) = Uanis(C49A)
4. Others
 Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=1-FVAR(1)
 Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(H53)=FVAR(1)
 Fixed Sof: C70(0.5) H70A(0.5) H70B(0.5) Cl5(0.5) Cl6(0.5) F4(0.5) F5(0.5)
 F6(0.5) F7(0.5) F8(0.5) F9(0.5) P2(0.5)
5.a Riding coordinates:
 N4(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C70(H70A,H70B), C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C17(H17), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C35(H35), C36(H36), C40(H40), C41(H41), C45(H45), C46(H46), C49A(H49A),
 C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C49(H49), C50(H50), C51(H51),
 C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65)
5.d Fitted hexagon refined as free rotating group:
 C48A(C49A,C50A,C51A,C52A,C53A)
5.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C)
;
_olex2_date_sample_data_collection 2013-03-05
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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
C1 C 0.2640(6) 1.3938(4) 0.7944(4) 0.0374(14) Uani 1 1 d . . . . .
H1 H 0.2572 1.4029 0.8480 0.045 Uiso 1 1 calc R . . . .
C2 C 0.3055(6) 1.3264(4) 0.7633(4) 0.0377(15) Uani 1 1 d . . . . .
H2 H 0.3233 1.2893 0.7947 0.045 Uiso 1 1 calc R . . . .
C3 C 0.3200(5) 1.3156(4) 0.6841(4) 0.0286(12) Uani 1 1 d . . . . .
C4 C 0.2853(5) 1.3679(4) 0.6381(4) 0.0305(12) Uani 1 1 d . . . . .
H4 H 0.2917 1.3600 0.5844 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2412(5) 1.4320(4) 0.6729(4) 0.0315(13) Uani 1 1 d . . . . .
C6 C 0.2017(5) 1.4906(4) 0.6294(4) 0.0369(14) Uani 1 1 d . . . . .
C7 C 0.1937(6) 1.4816(5) 0.5488(5) 0.0439(16) Uani 1 1 d . . . . .
H7 H 0.2109 1.4341 0.5196 0.053 Uiso 1 1 calc R . . . .
C8 C 0.1610(6) 1.5405(5) 0.5097(5) 0.0512(19) Uani 1 1 d . . . . .
C9 C 0.1377(7) 1.6117(6) 0.5586(6) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.1186 1.6551 0.5358 0.066 Uiso 1 1 calc R . . . .
C10 C 0.1425(6) 1.6185(5) 0.6390(5) 0.0437(17) Uani 1 1 d . . . . .
H10 H 0.1248 1.6653 0.6689 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3735(5) 1.2488(4) 0.6495(4) 0.0268(11) Uani 1 1 d . . . . .
C12 C 0.1547(7) 1.5318(6) 0.4234(5) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.1089 1.5648 0.4068 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.1252 1.4700 0.4002 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.2259 1.5550 0.4071 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.3529(9) 1.7067(7) 0.8886(7) 0.078(3) Uani 1 1 d . . . . .
H13 H 0.3024 1.7007 0.9257 0.093 Uiso 1 1 calc R . . . .
C14 C 0.4464(9) 1.7763(9) 0.9057(8) 0.089(4) Uani 1 1 d . . . . .
H14 H 0.4615 1.8139 0.9541 0.107 Uiso 1 1 calc R . . . .
C15 C 0.5183(10) 1.7886(10) 0.8472(8) 0.098(4) Uani 1 1 d . . . . .
H15 H 0.5807 1.8371 0.8550 0.118 Uiso 1 1 calc R . . . .
C16 C 0.4954(9) 1.7267(9) 0.7765(9) 0.088(4) Uani 1 1 d . . . . .
C17 C 0.3973(7) 1.6588(6) 0.7652(7) 0.068(3) Uani 1 1 d . . . . .
H17 H 0.3790 1.6212 0.7168 0.081 Uiso 1 1 calc R . . . .
C18 C 0.5655(12) 1.7388(11) 0.7091(11) 0.140(8) Uani 1 1 d . . . . .
H18A H 0.6207 1.7100 0.7142 0.210 Uiso 1 1 calc GR . . . .
H18B H 0.5988 1.8013 0.7096 0.210 Uiso 1 1 calc GR . . . .
H18C H 0.5216 1.7126 0.6605 0.210 Uiso 1 1 calc GR . . . .
C19 C 0.1642(6) 1.5296(5) 0.9035(5) 0.0481(18) Uani 1 1 d . . . . .
C20 C 0.0158(6) 1.4732(4) 0.7715(4) 0.0368(14) Uani 1 1 d . . . . .
C21 C 0.0985(8) 1.6414(6) 0.8333(5) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.5205(5) 1.2304(4) 0.5702(4) 0.0305(13) Uani 1 1 d . . . . .
C23 C 0.4716(5) 1.1569(4) 0.5139(4) 0.0324(13) Uani 1 1 d . . . . .
H23 H 0.3969 1.1390 0.5023 0.039 Uiso 1 1 calc R . . . .
C24 C 0.5346(5) 1.1091(4) 0.4743(4) 0.0309(12) Uani 1 1 d . . . . .
H24 H 0.5015 1.0596 0.4361 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6457(5) 1.1349(4) 0.4914(4) 0.0283(12) Uani 1 1 d . . . . .
C26 C 0.6953(5) 1.2090(4) 0.5495(4) 0.0322(13) Uani 1 1 d . . . . .
H26 H 0.7699 1.2262 0.5616 0.039 Uiso 1 1 calc R . . . .
C27 C 0.6328(5) 1.2568(4) 0.5892(4) 0.0336(13) Uani 1 1 d . . . . .
H27 H 0.6654 1.3059 0.6279 0.040 Uiso 1 1 calc R . . . .
C28 C 0.7108(5) 1.0810(4) 0.4467(4) 0.0258(11) Uani 1 1 d . . . . .
C29 C 0.7122(5) 1.0825(4) 0.3657(4) 0.0300(12) Uani 1 1 d . . . . .
C30 C 0.6716(5) 1.1410(4) 0.3253(4) 0.0364(14) Uani 1 1 d . . . . .
H30 H 0.6400 1.1834 0.3478 0.044 Uiso 1 1 calc R . . . .
C31 C 0.6880(6) 1.1231(5) 0.2490(4) 0.0386(15) Uani 1 1 d . . . . .
H31 H 0.6700 1.1506 0.2090 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7396(5) 1.0521(4) 0.2417(4) 0.0339(13) Uani 1 1 d . . . . .
C33 C 0.7714(6) 1.0143(5) 0.1713(4) 0.0372(14) Uani 1 1 d . . . . .
C34 C 0.8272(6) 0.9513(5) 0.1637(4) 0.0371(14) Uani 1 1 d . . . . .
C35 C 0.8697(8) 0.9215(5) 0.0925(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.8575 0.9356 0.0435 0.061 Uiso 1 1 calc R . . . .
C36 C 0.9300(8) 0.8699(5) 0.1097(4) 0.053(2) Uani 1 1 d . . . . .
H36 H 0.9698 0.8440 0.0752 0.064 Uiso 1 1 calc R . . . .
C37 C 0.9219(6) 0.8616(5) 0.1921(4) 0.0404(15) Uani 1 1 d . . . . .
C38 C 0.9697(6) 0.8134(4) 0.2325(4) 0.0360(14) Uani 1 1 d . . . . .
C39 C 0.9632(5) 0.8071(4) 0.3127(4) 0.0310(13) Uani 1 1 d . . . . .
C40 C 1.0029(5) 0.7484(4) 0.3527(4) 0.0330(13) Uani 1 1 d . . . . .
H40 H 1.0390 0.7089 0.3311 0.040 Uiso 1 1 calc R . . . .
C41 C 0.9778(5) 0.7612(4) 0.4277(4) 0.0315(13) Uani 1 1 d . . . . .
H41 H 0.9926 0.7317 0.4672 0.038 Uiso 1 1 calc R . . . .
C42 C 0.9236(4) 0.8297(4) 0.4348(4) 0.0267(11) Uani 1 1 d . . . . .
C43 C 0.8855(5) 0.8626(4) 0.5047(3) 0.0257(11) Uani 1 1 d . . . . .
C44 C 0.8375(5) 0.9314(4) 0.5136(3) 0.0251(11) Uani 1 1 d . . . . .
C45 C 0.8039(5) 0.9676(4) 0.5870(4) 0.0299(12) Uani 1 1 d . . . . .
H45 H 0.8135 0.9516 0.6357 0.036 Uiso 1 1 calc R . . . .
C46 C 0.7558(5) 1.0294(4) 0.5710(3) 0.0300(12) Uani 1 1 d . . . . .
H46 H 0.7263 1.0639 0.6067 0.036 Uiso 1 1 calc R . . . .
C47 C 0.7593(5) 1.0310(4) 0.4881(3) 0.0252(11) Uani 1 1 d . . . . .
C48 C 0.7489(9) 1.0440(7) 0.0952(5) 0.034(2) Uani 0.801(14) 1 d . . . A 1
C48A C 0.739(4) 1.063(3) 0.106(2) 0.034(2) Uani 0.199(14) 1 d . . . A 2
C49A C 0.824(3) 1.119(5) 0.074(4) 0.0493(19) Uani 0.199(14) 1 d G . . A 2
H49A H 0.8949 1.1312 0.0957 0.059 Uiso 0.199(14) 1 calc R . . A 2
C50A C 0.803(3) 1.155(5) 0.009(4) 0.058(3) Uani 0.199(14) 1 d G . . A 2
H50A H 0.8603 1.1926 -0.0121 0.070 Uiso 0.199(14) 1 calc R . . A 2
C51A C 0.698(4) 1.137(3) -0.023(2) 0.057(3) Uani 0.199(14) 1 d G . . A 2
H51A H 0.6839 1.1614 -0.0664 0.069 Uiso 0.199(14) 1 calc R . . A 2
C52A C 0.613(3) 1.081(2) 0.0089(16) 0.077(4) Uani 0.199(14) 1 d DG . . A 2
H52A H 0.5421 1.0688 -0.0129 0.093 Uiso 0.199(14) 1 calc R . . A 2
C53A C 0.633(3) 1.045(2) 0.0735(19) 0.064(3) Uani 0.199(14) 1 d G . . A 2
H53A H 0.5766 1.0074 0.0949 0.077 Uiso 0.199(14) 1 calc R . . A 2
C49 C 0.8217(11) 1.1150(14) 0.0719(11) 0.0493(19) Uani 0.801(14) 1 d . . . A 1
H49 H 0.8867 1.1437 0.1023 0.059 Uiso 0.801(14) 1 calc R . . A 1
C50 C 0.8001(12) 1.1448(13) 0.0038(11) 0.058(3) Uani 0.801(14) 1 d . . . A 1
H50 H 0.8492 1.1950 -0.0095 0.070 Uiso 0.801(14) 1 calc R . . A 1
C51 C 0.7099(10) 1.1028(9) -0.0432(6) 0.057(3) Uani 0.801(14) 1 d . . . A 1
H51 H 0.6968 1.1228 -0.0893 0.069 Uiso 0.801(14) 1 calc R . . A 1
C52 C 0.6378(12) 1.0307(10) -0.0232(7) 0.077(4) Uani 0.801(14) 1 d D . . A 1
H52 H 0.5741 1.0019 -0.0551 0.093 Uiso 0.801(14) 1 calc R . . A 1
C53 C 0.6584(10) 0.9988(9) 0.0459(7) 0.064(3) Uani 0.801(14) 1 d . . . A 1
H53 H 0.6106 0.9472 0.0578 0.077 Uiso 0.801(14) 1 calc R . . A 1
C54 C 1.0389(6) 0.7635(4) 0.1886(4) 0.0432(17) Uani 1 1 d . . . . .
C55 C 1.1469(6) 0.7813(5) 0.2153(5) 0.0498(19) Uani 1 1 d . . . . .
H55 H 1.1758 0.8233 0.2602 0.060 Uiso 1 1 calc R . . . .
C56 C 1.2112(7) 0.7373(5) 0.1762(5) 0.054(2) Uani 1 1 d . . . . .
H56 H 1.2835 0.7493 0.1941 0.065 Uiso 1 1 calc R . . . .
C57 C 1.1667(8) 0.6745(6) 0.1094(6) 0.060(2) Uani 1 1 d . . . . .
H57 H 1.2109 0.6455 0.0826 0.072 Uiso 1 1 calc R . . . .
C58 C 1.0637(7) 0.6544(5) 0.0822(5) 0.051(2) Uani 1 1 d . . . . .
H58 H 1.0358 0.6110 0.0380 0.062 Uiso 1 1 calc R . . . .
C59 C 0.9979(7) 0.6998(5) 0.1217(4) 0.0457(17) Uani 1 1 d . . . . .
H59 H 0.9259 0.6872 0.1028 0.055 Uiso 1 1 calc R . . . .
C60 C 0.8957(5) 0.8180(4) 0.5733(4) 0.0277(12) Uani 1 1 d . . . . .
C61 C 0.9953(5) 0.8350(4) 0.6164(4) 0.0329(13) Uani 1 1 d . . . . .
H61 H 1.0559 0.8773 0.6040 0.040 Uiso 1 1 calc R . . . .
C62 C 1.0050(6) 0.7898(5) 0.6773(4) 0.0415(15) Uani 1 1 d . . . . .
H62 H 1.0711 0.8035 0.7067 0.050 Uiso 1 1 calc R . . . .
C63 C 0.9160(7) 0.7240(5) 0.6946(4) 0.0453(17) Uani 1 1 d . . . . .
H63 H 0.9231 0.6925 0.7346 0.054 Uiso 1 1 calc R . . . .
C64 C 0.8161(6) 0.7054(5) 0.6516(5) 0.0472(18) Uani 1 1 d . . . . .
H64 H 0.7564 0.6612 0.6627 0.057 Uiso 1 1 calc R . . . .
C65 C 0.8059(5) 0.7532(5) 0.5920(4) 0.0380(14) Uani 1 1 d . . . . .
H65 H 0.7388 0.7419 0.5645 0.046 Uiso 1 1 calc R . . . .
F1 F 0.4013(4) 1.4106(3) 0.4756(3) 0.0591(13) Uani 1 1 d . . . . .
F2 F 0.5626(5) 1.4476(4) 0.5468(4) 0.0811(18) Uani 1 1 d . . . . .
F3 F 0.4463(5) 1.5254(4) 0.5775(4) 0.0797(18) Uani 1 1 d . . . . .
N1 N 0.2334(4) 1.4463(3) 0.7512(3) 0.0315(11) Uani 1 1 d . . . . .
N2 N 0.1728(5) 1.5579(4) 0.6755(4) 0.0415(14) Uani 1 1 d . . . . .
N3 N 0.3281(7) 1.6449(5) 0.8203(5) 0.0605(19) Uani 1 1 d . . . . .
N4 N 0.4586(4) 1.2809(3) 0.6090(3) 0.0332(12) Uani 1 1 d . . . . .
H4A H 0.4616 1.3309 0.6181 0.040 Uiso 1 1 d R . . . .
N5 N 0.7531(4) 1.0293(3) 0.3131(3) 0.0272(10) Uani 1 1 d . . . . .
N6 N 0.8577(5) 0.9131(3) 0.2224(3) 0.0348(12) Uani 1 1 d . . . . .
N7 N 0.9144(4) 0.8551(3) 0.3641(3) 0.0284(10) Uani 1 1 d . . . . .
N8 N 0.8111(4) 0.9729(3) 0.4550(3) 0.0250(9) Uani 1 1 d . . . . .
O1 O 0.3432(3) 1.1699(3) 0.6602(3) 0.0291(9) Uani 1 1 d . . . . .
O2 O 0.1645(5) 1.5108(4) 0.9671(4) 0.0589(15) Uani 1 1 d . . . . .
O3 O -0.0716(4) 1.4311(4) 0.7531(4) 0.0531(13) Uani 1 1 d . . . . .
O4 O 0.0522(8) 1.6921(6) 0.8509(5) 0.106(3) Uani 1 1 d . . . . .
P1 P 0.5000 1.5000 0.5000 0.0478(7) Uani 1 2 d S T P . .
Re1 Re 0.16305(2) 1.54999(2) 0.79757(2) 0.03681(11) Uani 1 1 d . . . . .
Zn1 Zn 0.81622(5) 0.92982(4) 0.33675(4) 0.02587(16) Uani 1 1 d . . . . .
C66 C 0.5127(8) 1.1006(6) 0.7340(6) 0.064(2) Uani 1 1 d . . . B 1
H66A H 0.4438 1.0649 0.7060 0.076 Uiso 1 1 calc R . . B 1
H66B H 0.5503 1.1413 0.7007 0.076 Uiso 1 1 calc R . . B 1
C70 C 0.726(4) 1.519(3) 0.797(3) 0.25(4) Uani 0.5 1 d D . . C 2
H70A H 0.6961 1.4764 0.8310 0.303 Uiso 0.5 1 calc R . . C 2
H70B H 0.7767 1.4955 0.7688 0.303 Uiso 0.5 1 calc R . . C 2
Cl1 Cl 0.58839(19) 1.03125(17) 0.75116(14) 0.0650(6) Uani 1 1 d . . . B 1
Cl2 Cl 0.4878(2) 1.1643(2) 0.82196(16) 0.0735(7) Uani 1 1 d . . . B 1
Cl5 Cl 0.6324(13) 1.4963(6) 0.7348(5) 0.168(6) Uani 0.5 1 d D . . C 2
Cl6 Cl 0.8025(7) 1.5930(6) 0.8562(5) 0.116(3) Uani 0.5 1 d D . . C 2
F4 F 0.5454(15) 1.4714(11) 0.6973(9) 0.216(13) Uani 0.5 1 d D . . D 1
F5 F 0.6717(14) 1.5813(5) 0.7896(13) 0.169(7) Uani 0.5 1 d D . . D 1
F6 F 0.7128(13) 1.4561(11) 0.7417(15) 0.278(16) Uani 0.5 1 d D . . D 1
F7 F 0.5602(15) 1.3732(6) 0.7839(12) 0.169(7) Uani 0.5 1 d D . . D 1
F8 F 0.5192(14) 1.4984(11) 0.8318(13) 0.278(16) Uani 0.5 1 d D . . D 1
F9 F 0.6748(14) 1.4824(10) 0.8611(9) 0.216(13) Uani 0.5 1 d D . . D 1
P2 P 0.6103(5) 1.4768(4) 0.7791(6) 0.109(3) Uani 0.5 1 d D . . D 1
C67 C 0.1153(11) 1.0904(8) 0.1899(8) 0.088(4) Uani 1 1 d . . . . .
H67A H 0.1220 1.1248 0.2421 0.106 Uiso 1 1 calc R . . . .
H67B H 0.0414 1.0515 0.1790 0.106 Uiso 1 1 calc R . . . .
Cl3 Cl 0.1408(4) 1.1624(3) 0.12289(19) 0.1166(13) Uani 1 1 d . . . . .
Cl4 Cl 0.2015(3) 1.0266(2) 0.1877(2) 0.0966(9) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 1 1 0.0838 -2.0000 1.0000 1.0000 -0.0466 0.0900 0.0590
2 0 -1 0.0607 1.9999 0.0001 -1.0000 0.0527 -0.1053 -0.0146
0 0 1 0.0445 0.0001 -0.0001 1.0000 -0.0394 -0.0087 0.0100
0 0 -1 0.0385 -0.0001 0.0001 -1.0000 0.0394 0.0087 -0.0100
0 1 0 0.0467 -0.0001 1.0001 0.0000 0.0062 -0.0153 0.0444
0 -2 1 0.0332 0.0002 -2.0002 0.9999 -0.0517 0.0220 -0.0787
2 -1 0 0.0706 2.0000 -1.0000 -0.0000 0.0072 -0.0987 -0.0490
-1 0 0 0.0752 -1.0000 -0.0000 -0.0000 -0.0067 0.0570 0.0023
0 1 -1 0.0559 -0.0001 1.0001 -1.0000 0.0456 -0.0066 0.0343
2 -1 1 0.0633 2.0001 -1.0001 1.0000 -0.0322 -0.1074 -0.0389
0 -1 0 0.0420 0.0001 -1.0001 -0.0000 -0.0062 0.0153 -0.0444
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
C2 C1 H1 118.5 . .
N1 C1 H1 118.5 . .
N1 C1 C2 122.9(6) . .
C1 C2 H2 120.8 . .
C1 C2 C3 118.3(6) . .
C3 C2 H2 120.8 . .
C2 C3 C4 119.2(6) . .
C2 C3 C11 120.0(5) . .
C4 C3 C11 120.8(6) . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.1(6) . .
C5 C4 H4 120.4 . .
C4 C5 C6 123.4(6) . .
N1 C5 C4 121.6(6) . .
N1 C5 C6 115.0(6) . .
C7 C6 C5 124.0(7) . .
C7 C6 N2 121.1(6) . .
N2 C6 C5 114.9(6) . .
C6 C7 H7 118.7 . .
C6 C7 C8 122.6(8) . .
C8 C7 H7 118.7 . .
C7 C8 C9 115.1(8) . .
C7 C8 C12 122.5(8) . .
C9 C8 C12 122.4(7) . .
C8 C9 H9 119.1 . .
C10 C9 C8 121.9(7) . .
C10 C9 H9 119.1 . .
C9 C10 H10 119.3 . .
N2 C10 C9 121.4(7) . .
N2 C10 H10 119.3 . .
N4 C11 C3 115.3(5) . .
O1 C11 C3 121.8(5) . .
O1 C11 N4 122.9(5) . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 H13 117.6 . .
C14 C13 N3 124.8(12) . .
N3 C13 H13 117.6 . .
C13 C14 H14 121.4 . .
C13 C14 C15 117.1(12) . .
C15 C14 H14 121.4 . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.6(11) . .
C16 C15 H15 120.2 . .
C15 C16 C18 122.4(12) . .
C17 C16 C15 118.1(12) . .
C17 C16 C18 119.0(13) . .
C16 C17 H17 118.3 . .
N3 C17 C16 123.4(11) . .
N3 C17 H17 118.3 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O2 C19 Re1 175.3(7) . .
O3 C20 Re1 176.0(6) . .
O4 C21 Re1 174.3(8) . .
C23 C22 C27 120.5(5) . .
C23 C22 N4 120.4(6) . .
C27 C22 N4 119.1(6) . .
C22 C23 H23 120.1 . .
C22 C23 C24 119.7(6) . .
C24 C23 H23 120.1 . .
C23 C24 H24 119.7 . .
C25 C24 C23 120.6(6) . .
C25 C24 H24 119.7 . .
C24 C25 C26 119.6(5) . .
C24 C25 C28 118.7(5) . .
C26 C25 C28 121.7(5) . .
C25 C26 H26 120.0 . .
C27 C26 C25 119.9(6) . .
C27 C26 H26 120.0 . .
C22 C27 H27 120.2 . .
C26 C27 C22 119.6(6) . .
C26 C27 H27 120.2 . .
C29 C28 C25 116.3(5) . .
C47 C28 C25 117.9(5) . .
C47 C28 C29 125.7(5) . .
C28 C29 C30 125.1(6) . .
N5 C29 C28 125.5(5) . .
N5 C29 C30 109.5(5) . .
C29 C30 H30 126.2 . .
C31 C30 C29 107.5(6) . .
C31 C30 H30 126.2 . .
C30 C31 H31 126.8 . .
C30 C31 C32 106.5(6) . .
C32 C31 H31 126.8 . .
C33 C32 C31 124.8(6) . .
N5 C32 C31 109.6(6) . .
N5 C32 C33 125.6(6) . .
C32 C33 C48 120.3(7) . .
C32 C33 C48A 106(2) . .
C34 C33 C32 125.9(6) . .
C34 C33 C48 113.8(6) . .
C34 C33 C48A 128(2) . .
C33 C34 C35 124.5(6) . .
N6 C34 C33 126.2(6) . .
N6 C34 C35 109.1(6) . .
C34 C35 H35 126.1 . .
C36 C35 C34 107.7(6) . .
C36 C35 H35 126.1 . .
C35 C36 H36 126.1 . .
C35 C36 C37 107.8(6) . .
C37 C36 H36 126.1 . .
C38 C37 C36 126.6(7) . .
C38 C37 N6 126.1(6) . .
N6 C37 C36 107.3(6) . .
C37 C38 C39 126.2(6) . .
C37 C38 C54 117.6(6) . .
C39 C38 C54 116.2(6) . .
C38 C39 C40 125.9(6) . .
N7 C39 C38 124.7(6) . .
N7 C39 C40 109.4(5) . .
C39 C40 H40 126.4 . .
C41 C40 C39 107.1(5) . .
C41 C40 H40 126.4 . .
C40 C41 H41 126.5 . .
C40 C41 C42 107.0(6) . .
C42 C41 H41 126.5 . .
C43 C42 C41 124.3(5) . .
N7 C42 C41 109.4(5) . .
N7 C42 C43 126.3(5) . .
C42 C43 C60 116.4(5) . .
C44 C43 C42 125.1(5) . .
C44 C43 C60 118.4(5) . .
C43 C44 C45 124.3(5) . .
N8 C44 C43 126.1(5) . .
N8 C44 C45 109.5(5) . .
C44 C45 H45 126.6 . .
C46 C45 C44 106.8(5) . .
C46 C45 H45 126.6 . .
C45 C46 H46 126.6 . .
C45 C46 C47 106.8(5) . .
C47 C46 H46 126.6 . .
C28 C47 C46 125.0(5) . .
N8 C47 C28 124.8(5) . .
N8 C47 C46 110.1(5) . .
C49 C48 C33 120.7(10) . .
C53 C48 C33 121.4(10) . .
C53 C48 C49 117.9(9) . .
C49A C48A C33 116(3) . .
C49A C48A C53A 120.0 . .
C53A C48A C33 123(3) . .
C48A C49A H49A 120.0 . .
C50A C49A C48A 120.0 . .
C50A C49A H49A 120.0 . .
C49A C50A H50A 120.0 . .
C49A C50A C51A 120.0 . .
C51A C50A H50A 120.0 . .
C50A C51A H51A 120.0 . .
C52A C51A C50A 120.0 . .
C52A C51A H51A 120.0 . .
C51A C52A H52A 120.0 . .
C51A C52A C53A 120.0 . .
C53A C52A H52A 120.0 . .
C48A C53A H53A 120.0 . .
C52A C53A C48A 120.0 . .
C52A C53A H53A 120.0 . .
C48 C49 H49 119.4 . .
C48 C49 C50 121.1(10) . .
C50 C49 H49 119.4 . .
C49 C50 H50 119.5 . .
C51 C50 C49 121.0(10) . .
C51 C50 H50 119.5 . .
C50 C51 H51 120.3 . .
C50 C51 C52 119.3(10) . .
C52 C51 H51 120.3 . .
C51 C52 H52 119.7 . .
C51 C52 C53 120.6(11) . .
C53 C52 H52 119.7 . .
C48 C53 C52 119.8(10) . .
C48 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C55 C54 C38 119.6(7) . .
C55 C54 C59 118.4(7) . .
C59 C54 C38 122.0(7) . .
C54 C55 H55 119.7 . .
C56 C55 C54 120.5(8) . .
C56 C55 H55 119.7 . .
C55 C56 H56 120.5 . .
C55 C56 C57 119.0(9) . .
C57 C56 H56 120.5 . .
C56 C57 H57 118.7 . .
C58 C57 C56 122.7(8) . .
C58 C57 H57 118.7 . .
C57 C58 H58 120.8 . .
C57 C58 C59 118.5(8) . .
C59 C58 H58 120.8 . .
C54 C59 C58 120.9(8) . .
C54 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
C61 C60 C43 121.4(5) . .
C61 C60 C65 118.8(6) . .
C65 C60 C43 119.7(6) . .
C60 C61 H61 119.6 . .
C62 C61 C60 120.9(6) . .
C62 C61 H61 119.6 . .
C61 C62 H62 119.9 . .
C61 C62 C63 120.2(7) . .
C63 C62 H62 119.9 . .
C62 C63 H63 120.2 . .
C62 C63 C64 119.7(6) . .
C64 C63 H63 120.2 . .
C63 C64 H64 120.0 . .
C65 C64 C63 119.9(6) . .
C65 C64 H64 120.0 . .
C60 C65 H65 119.7 . .
C64 C65 C60 120.5(6) . .
C64 C65 H65 119.7 . .
C1 N1 C5 118.7(6) . .
C1 N1 Re1 123.9(4) . .
C5 N1 Re1 117.3(4) . .
C6 N2 Re1 116.7(4) . .
C10 N2 C6 117.8(7) . .
C10 N2 Re1 125.1(6) . .
C13 N3 Re1 118.4(7) . .
C17 N3 C13 116.7(8) . .
C17 N3 Re1 123.3(6) . .
C11 N4 C22 125.4(5) . .
C11 N4 H4A 97.9 . .
C22 N4 H4A 136.4 . .
C29 N5 Zn1 126.6(4) . .
C32 N5 C29 106.9(5) . .
C32 N5 Zn1 126.4(4) . .
C34 N6 C37 107.9(5) . .
C34 N6 Zn1 125.8(4) . .
C37 N6 Zn1 126.3(5) . .
C39 N7 Zn1 127.1(4) . .
C42 N7 C39 107.1(5) . .
C42 N7 Zn1 124.5(4) . .
C44 N8 Zn1 124.3(4) . .
C47 N8 C44 106.7(5) . .
C47 N8 Zn1 127.3(4) . .
C11 O1 Zn1 134.8(4) . 2_676
F1 P1 F1 180.0 2_686 .
F2 P1 F1 89.9(3) 2_686 2_686
F2 P1 F1 90.1(3) 2_686 .
F2 P1 F1 90.1(3) . 2_686
F2 P1 F1 89.9(3) . .
F2 P1 F2 180.0 . 2_686
F3 P1 F1 89.6(3) . 2_686
F3 P1 F1 90.4(3) 2_686 2_686
F3 P1 F1 89.6(3) 2_686 .
F3 P1 F1 90.4(3) . .
F3 P1 F2 89.3(4) . .
F3 P1 F2 90.7(4) 2_686 .
F3 P1 F2 89.3(4) 2_686 2_686
F3 P1 F2 90.7(4) . 2_686
F3 P1 F3 180.0(3) 2_686 .
C19 Re1 C20 92.8(3) . .
C19 Re1 C21 86.0(4) . .
C19 Re1 N1 96.7(3) . .
C19 Re1 N2 171.7(3) . .
C19 Re1 N3 91.3(3) . .
C20 Re1 N1 93.5(2) . .
C20 Re1 N2 88.1(3) . .
C20 Re1 N3 175.0(3) . .
C21 Re1 C20 85.4(4) . .
C21 Re1 N1 177.2(3) . .
C21 Re1 N2 102.3(3) . .
C21 Re1 N3 92.1(4) . .
N1 Re1 N3 88.8(3) . .
N2 Re1 N1 75.0(2) . .
N2 Re1 N3 88.2(3) . .
N5 Zn1 N6 89.3(2) . .
N5 Zn1 N8 88.63(19) . .
N5 Zn1 O1 95.16(17) . 2_676
N6 Zn1 O1 107.02(19) . 2_676
N7 Zn1 N5 166.0(2) . .
N7 Zn1 N6 88.8(2) . .
N7 Zn1 N8 89.73(19) . .
N7 Zn1 O1 98.64(17) . 2_676
N8 Zn1 N6 165.4(2) . .
N8 Zn1 O1 87.53(18) . 2_676
H66A C66 H66B 107.8 . .
Cl1 C66 H66A 109.0 . .
Cl1 C66 H66B 109.0 . .
Cl1 C66 Cl2 113.1(5) . .
Cl2 C66 H66A 109.0 . .
Cl2 C66 H66B 109.0 . .
H70A C70 H70B 104.3 . .
Cl5 C70 H70A 100.5 . .
Cl5 C70 H70B 100.5 . .
Cl6 C70 H70A 100.5 . .
Cl6 C70 H70B 100.5 . .
Cl6 C70 Cl5 146(3) . .
F4 P2 F5 95.3(7) . .
F4 P2 F7 95.3(7) . .
F4 P2 F8 95.1(7) . .
F5 P2 F7 169.5(14) . .
F5 P2 F8 89.4(3) . .
F6 P2 F4 95.4(7) . .
F6 P2 F5 89.7(3) . .
F6 P2 F7 89.6(3) . .
F6 P2 F8 169.4(14) . .
F6 P2 F9 84.8(7) . .
F7 P2 F8 89.3(3) . .
F9 P2 F4 179.7(3) . .
F9 P2 F5 84.7(7) . .
F9 P2 F7 84.8(7) . .
F9 P2 F8 84.6(7) . .
H67A C67 H67B 107.8 . .
Cl3 C67 H67A 109.0 . .
Cl3 C67 H67B 109.0 . .
Cl4 C67 H67A 109.0 . .
Cl4 C67 H67B 109.0 . .
Cl4 C67 Cl3 112.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.379(9) .
C1 N1 1.332(9) .
C2 H2 0.9300 .
C2 C3 1.383(9) .
C3 C4 1.384(9) .
C3 C11 1.493(8) .
C4 H4 0.9300 .
C4 C5 1.379(9) .
C5 C6 1.467(9) .
C5 N1 1.353(8) .
C6 C7 1.379(11) .
C6 N2 1.385(10) .
C7 H7 0.9300 .
C7 C8 1.383(10) .
C8 C9 1.421(12) .
C8 C12 1.477(12) .
C9 H9 0.9300 .
C9 C10 1.377(12) .
C10 H10 0.9300 .
C10 N2 1.366(9) .
C11 N4 1.346(7) .
C11 O1 1.246(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13 0.9300 .
C13 C14 1.368(15) .
C13 N3 1.379(14) .
C14 H14 0.9300 .
C14 C15 1.401(19) .
C15 H15 0.9300 .
C15 C16 1.412(19) .
C16 C17 1.392(14) .
C16 C18 1.508(19) .
C17 H17 0.9300 .
C17 N3 1.334(13) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 O2 1.185(10) .
C19 Re1 1.912(9) .
C20 O3 1.140(9) .
C20 Re1 1.935(7) .
C21 O4 1.149(10) .
C21 Re1 1.913(8) .
C22 C23 1.375(10) .
C22 C27 1.401(9) .
C22 N4 1.410(7) .
C23 H23 0.9300 .
C23 C24 1.399(8) .
C24 H24 0.9300 .
C24 C25 1.384(9) .
C25 C26 1.401(9) .
C25 C28 1.519(8) .
C26 H26 0.9300 .
C26 C27 1.396(8) .
C27 H27 0.9300 .
C28 C29 1.408(9) .
C28 C47 1.402(8) .
C29 C30 1.442(8) .
C29 N5 1.375(8) .
C30 H30 0.9300 .
C30 C31 1.348(10) .
C31 H31 0.9300 .
C31 C32 1.461(9) .
C32 C33 1.405(10) .
C32 N5 1.359(8) .
C33 C34 1.388(10) .
C33 C48 1.512(11) .
C33 C48A 1.57(3) .
C34 C35 1.440(10) .
C34 N6 1.362(9) .
C35 H35 0.9300 .
C35 C36 1.340(12) .
C36 H36 0.9300 .
C36 C37 1.458(10) .
C37 C38 1.364(10) .
C37 N6 1.391(9) .
C38 C39 1.412(9) .
C38 C54 1.514(8) .
C39 C40 1.436(9) .
C39 N7 1.374(7) .
C40 H40 0.9300 .
C40 C41 1.350(9) .
C41 H41 0.9300 .
C41 C42 1.448(8) .
C42 C43 1.410(8) .
C42 N7 1.357(8) .
C43 C44 1.398(8) .
C43 C60 1.494(8) .
C44 C45 1.450(8) .
C44 N8 1.374(7) .
C45 H45 0.9300 .
C45 C46 1.361(9) .
C46 H46 0.9300 .
C46 C47 1.444(8) .
C47 N8 1.363(7) .
C48 C49 1.370(13) .
C48 C53 1.365(15) .
C48A C49A 1.3900 .
C48A C53A 1.3900 .
C49A H49A 0.9300 .
C49A C50A 1.3900 .
C50A H50A 0.9300 .
C50A C51A 1.3900 .
C51A H51A 0.9300 .
C51A C52A 1.3900 .
C52A H52A 0.9300 .
C52A C53A 1.3900 .
C53A H53A 0.9300 .
C49 H49 0.9300 .
C49 C50 1.384(13) .
C50 H50 0.9300 .
C50 C51 1.335(19) .
C51 H51 0.9300 .
C51 C52 1.353(17) .
C52 H52 0.9300 .
C52 C53 1.414(15) .
C53 H53 0.9300 .
C54 C55 1.389(12) .
C54 C59 1.390(11) .
C55 H55 0.9300 .
C55 C56 1.370(10) .
C56 H56 0.9300 .
C56 C57 1.389(13) .
C57 H57 0.9300 .
C57 C58 1.326(13) .
C58 H58 0.9300 .
C58 C59 1.403(10) .
C59 H59 0.9300 .
C60 C61 1.397(9) .
C60 C65 1.398(9) .
C61 H61 0.9300 .
C61 C62 1.385(9) .
C62 H62 0.9300 .
C62 C63 1.391(11) .
C63 H63 0.9300 .
C63 C64 1.398(11) .
C64 H64 0.9300 .
C64 C65 1.395(10) .
C65 H65 0.9300 .
F1 P1 1.597(4) .
F2 P1 1.597(6) .
F3 P1 1.588(5) .
N1 Re1 2.170(5) .
N2 Re1 2.144(7) .
N3 Re1 2.209(7) .
N4 H4A 0.7736 .
N5 Zn1 2.062(5) .
N6 Zn1 2.072(5) .
N7 Zn1 2.061(5) .
N8 Zn1 2.069(5) .
O1 Zn1 2.216(4) 2_676
P1 F1 1.597(4) 2_686
P1 F2 1.597(6) 2_686
P1 F3 1.588(5) 2_686
Zn1 O1 2.216(4) 2_676
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C66 Cl1 1.722(10) .
C66 Cl2 1.791(11) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C70 Cl5 1.513(19) .
C70 Cl6 1.509(17) .
F4 P2 1.597(5) .
F5 P2 1.598(5) .
F6 P2 1.596(5) .
F7 P2 1.601(5) .
F8 P2 1.603(5) .
F9 P2 1.596(5) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C67 Cl3 1.725(13) .
C67 Cl4 1.708(12) .
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_4
C1 C2 C3 C4 -4.6(10) .
C1 C2 C3 C11 174.7(6) .
C2 C1 N1 C5 1.3(10) .
C2 C1 N1 Re1 178.0(5) .
C2 C3 C4 C5 2.6(9) .
C2 C3 C11 N4 -126.3(7) .
C2 C3 C11 O1 51.1(9) .
C3 C4 C5 C6 -179.7(6) .
C3 C4 C5 N1 1.6(9) .
C3 C11 N4 C22 -179.0(6) .
C3 C11 O1 Zn1 40.7(9) 2_676
C4 C3 C11 N4 53.0(8) .
C4 C3 C11 O1 -129.5(6) .
C4 C5 C6 C7 7.2(10) .
C4 C5 C6 N2 -172.3(6) .
C4 C5 N1 C1 -3.5(9) .
C4 C5 N1 Re1 179.6(4) .
C5 C6 C7 C8 -176.8(7) .
C5 C6 N2 C10 175.5(6) .
C5 C6 N2 Re1 -10.8(7) .
C6 C5 N1 C1 177.7(6) .
C6 C5 N1 Re1 0.8(7) .
C6 C7 C8 C9 0.8(11) .
C6 C7 C8 C12 178.7(7) .
C7 C6 N2 C10 -4.0(10) .
C7 C6 N2 Re1 169.7(5) .
C7 C8 C9 C10 -3.0(12) .
C8 C9 C10 N2 1.7(12) .
C9 C10 N2 C6 1.9(10) .
C9 C10 N2 Re1 -171.2(6) .
C11 C3 C4 C5 -176.7(5) .
C12 C8 C9 C10 179.1(8) .
C13 C14 C15 C16 -4(2) .
C14 C13 N3 C17 -5.2(17) .
C14 C13 N3 Re1 -171.3(10) .
C14 C15 C16 C17 5(2) .
C14 C15 C16 C18 176.1(15) .
C15 C16 C17 N3 -5.8(19) .
C16 C17 N3 C13 5.9(16) .
C16 C17 N3 Re1 171.2(9) .
C18 C16 C17 N3 -177.5(13) .
C22 C23 C24 C25 0.2(9) .
C23 C22 C27 C26 1.1(9) .
C23 C22 N4 C11 56.9(9) .
C23 C24 C25 C26 0.7(9) .
C23 C24 C25 C28 -179.9(5) .
C24 C25 C26 C27 -0.7(9) .
C24 C25 C28 C29 65.3(7) .
C24 C25 C28 C47 -111.6(6) .
C25 C26 C27 C22 -0.2(9) .
C25 C28 C29 C30 10.1(9) .
C25 C28 C29 N5 -170.6(5) .
C25 C28 C47 C46 -2.5(9) .
C25 C28 C47 N8 173.3(5) .
C26 C25 C28 C29 -115.3(6) .
C26 C25 C28 C47 67.7(7) .
C27 C22 C23 C24 -1.1(9) .
C27 C22 N4 C11 -124.0(7) .
C28 C25 C26 C27 179.9(5) .
C28 C29 C30 C31 179.5(6) .
C28 C29 N5 C32 -179.5(6) .
C28 C29 N5 Zn1 3.1(9) .
C28 C47 N8 C44 -174.2(5) .
C28 C47 N8 Zn1 -8.4(8) .
C29 C28 C47 C46 -179.1(6) .
C29 C28 C47 N8 -3.3(9) .
C29 C30 C31 C32 0.0(8) .
C30 C29 N5 C32 -0.1(7) .
C30 C29 N5 Zn1 -177.4(4) .
C30 C31 C32 C33 -179.4(6) .
C30 C31 C32 N5 -0.1(8) .
C31 C32 C33 C34 175.2(7) .
C31 C32 C33 C48 -2.5(11) .
C31 C32 C33 C48A 0(2) .
C31 C32 N5 C29 0.1(7) .
C31 C32 N5 Zn1 177.5(4) .
C32 C33 C34 C35 -172.4(7) .
C32 C33 C34 N6 2.3(12) .
C32 C33 C48 C49 88.5(15) .
C32 C33 C48 C53 -94.6(11) .
C32 C33 C48A C49A 112(2) .
C32 C33 C48A C53A -77(3) .
C33 C32 N5 C29 179.4(6) .
C33 C32 N5 Zn1 -3.3(9) .
C33 C34 C35 C36 172.1(7) .
C33 C34 N6 C37 -173.4(7) .
C33 C34 N6 Zn1 6.2(10) .
C33 C48 C49 C50 -177.6(10) .
C33 C48 C53 C52 177.4(11) .
C33 C48A C49A C50A 172(3) .
C33 C48A C53A C52A -171(4) .
C34 C33 C48 C49 -89.5(14) .
C34 C33 C48 C53 87.3(11) .
C34 C33 C48A C49A -64(3) .
C34 C33 C48A C53A 108(3) .
C34 C35 C36 C37 3.2(10) .
C35 C34 N6 C37 2.0(8) .
C35 C34 N6 Zn1 -178.4(5) .
C35 C36 C37 C38 178.8(8) .
C35 C36 C37 N6 -2.1(9) .
C36 C37 C38 C39 178.6(7) .
C36 C37 C38 C54 0.4(11) .
C36 C37 N6 C34 0.0(8) .
C36 C37 N6 Zn1 -179.6(5) .
C37 C38 C39 C40 172.3(7) .
C37 C38 C39 N7 -5.7(11) .
C37 C38 C54 C55 121.9(8) .
C37 C38 C54 C59 -58.1(9) .
C38 C37 N6 C34 179.1(7) .
C38 C37 N6 Zn1 -0.5(10) .
C38 C39 C40 C41 -178.2(6) .
C38 C39 N7 C42 179.2(6) .
C38 C39 N7 Zn1 11.7(9) .
C38 C54 C55 C56 -179.6(7) .
C38 C54 C59 C58 -179.8(6) .
C39 C38 C54 C55 -56.5(8) .
C39 C38 C54 C59 123.5(7) .
C39 C40 C41 C42 -0.9(7) .
C40 C39 N7 C42 0.9(7) .
C40 C39 N7 Zn1 -166.5(4) .
C40 C41 C42 C43 -179.3(6) .
C40 C41 C42 N7 1.6(7) .
C41 C42 C43 C44 176.9(6) .
C41 C42 C43 C60 -4.7(8) .
C41 C42 N7 C39 -1.5(6) .
C41 C42 N7 Zn1 166.3(4) .
C42 C43 C44 C45 -176.6(6) .
C42 C43 C44 N8 5.9(10) .
C42 C43 C60 C61 76.2(7) .
C42 C43 C60 C65 -99.3(7) .
C43 C42 N7 C39 179.4(6) .
C43 C42 N7 Zn1 -12.8(8) .
C43 C44 C45 C46 -176.7(6) .
C43 C44 N8 C47 175.8(6) .
C43 C44 N8 Zn1 9.4(8) .
C43 C60 C61 C62 -176.6(6) .
C43 C60 C65 C64 174.5(6) .
C44 C43 C60 C61 -105.2(7) .
C44 C43 C60 C65 79.2(8) .
C44 C45 C46 C47 0.2(7) .
C45 C44 N8 C47 -2.0(6) .
C45 C44 N8 Zn1 -168.3(4) .
C45 C46 C47 C28 174.9(6) .
C45 C46 C47 N8 -1.5(7) .
C46 C47 N8 C44 2.1(6) .
C46 C47 N8 Zn1 168.0(4) .
C47 C28 C29 C30 -173.2(6) .
C47 C28 C29 N5 6.1(10) .
C48 C33 C34 C35 5.5(11) .
C48 C33 C34 N6 -179.8(8) .
C48 C33 C48A C49A -76(9) .
C48 C33 C48A C53A 96(10) .
C48 C49 C50 C51 -3(2) .
C48A C33 C34 C35 2(3) .
C48A C33 C34 N6 177(2) .
C48A C33 C48 C49 80(9) .
C48A C33 C48 C53 -103(9) .
C48A C49A C50A C51A 0.0 .
C49A C48A C53A C52A 0.0 .
C49A C50A C51A C52A 0.0 .
C50A C51A C52A C53A 0.0 .
C51A C52A C53A C48A 0.0 .
C53A C48A C49A C50A 0.0 .
C49 C48 C53 C52 -6(2) .
C49 C50 C51 C52 1(2) .
C50 C51 C52 C53 -1(3) .
C51 C52 C53 C48 4(2) .
C53 C48 C49 C50 5.4(19) .
C54 C38 C39 C40 -9.5(10) .
C54 C38 C39 N7 172.6(6) .
C54 C55 C56 C57 -0.1(12) .
C55 C54 C59 C58 0.2(10) .
C55 C56 C57 C58 -0.9(13) .
C56 C57 C58 C59 1.5(12) .
C57 C58 C59 C54 -1.1(11) .
C59 C54 C55 C56 0.4(11) .
C60 C43 C44 C45 5.0(9) .
C60 C43 C44 N8 -172.5(5) .
C60 C61 C62 C63 2.5(10) .
C61 C60 C65 C64 -1.2(10) .
C61 C62 C63 C64 -1.8(12) .
C62 C63 C64 C65 -0.4(12) .
C63 C64 C65 C60 1.9(12) .
C65 C60 C61 C62 -1.0(9) .
N1 C1 C2 C3 2.8(11) .
N1 C5 C6 C7 -174.0(6) .
N1 C5 C6 N2 6.5(8) .
N2 C6 C7 C8 2.7(11) .
N3 C13 C14 C15 4(2) .
N4 C11 O1 Zn1 -142.0(5) 2_676
N4 C22 C23 C24 177.9(5) .
N4 C22 C27 C26 -178.0(6) .
N5 C29 C30 C31 0.1(8) .
N5 C32 C33 C34 -3.9(11) .
N5 C32 C33 C48 178.3(7) .
N5 C32 C33 C48A -180(2) .
N6 C34 C35 C36 -3.3(9) .
N6 C37 C38 C39 -0.3(12) .
N6 C37 C38 C54 -178.5(6) .
N7 C39 C40 C41 0.0(7) .
N7 C42 C43 C44 -4.1(10) .
N7 C42 C43 C60 174.3(5) .
N8 C44 C45 C46 1.1(7) .
O1 C11 N4 C22 3.5(10) .
#BEGIN Loops that were not found in dictionaries:
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
1 0.500 0.500 0.000 212.9 17.3
2 0.375 0.679 0.567 8.9 0.0
3 0.625 0.321 0.433 8.9 0.0
#END Loops that were not found in dictionaries
