#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:11:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/91/1549124.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_1549124
loop_
_publ_author_name
'Brandl, Thomas'
'Hoffmann, Viktor'
'Pannwitz, Andrea'
'Häussinger, Daniel'
'Neuburger, Markus'
'Fuhr, Olaf'
'Bernhard, Stefan'
'Wenger, Oliver S.'
'Mayor, Marcel'
_publ_section_title
;
 Chiral macrocyclic terpyridine complexes.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3837
_journal_page_last               3843
_journal_paper_doi               10.1039/c7sc05285e
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C62 H34 N6 Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C66 H44 F12 N6 O P2 Ru'
_chemical_formula_weight         1328.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.39200(10)
_cell_length_b                   16.39200(10)
_cell_length_c                   21.9038(2)
_cell_measurement_reflns_used    231475
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      57.74
_cell_measurement_theta_min      2.93
_cell_volume                     5885.50(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0061
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            119994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.438
_diffrn_reflns_theta_min         2.929
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    2.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 2627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.018(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0335
_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)+(0.0659P)²+3.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5942
_reflns_number_total             6077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc05285e2.cif
_cod_data_source_block           brt235_3_123k
_cod_depositor_comments
'Adding full bibliography for 1549123--1549124.cif.'
_cod_original_cell_volume        5885.50(9)
_cod_database_code               1549124
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
 O1B-C33B
 2.5 with sigma of 0.02
 O1A-C33A
 2.5 with sigma of 0.02
 O1B-C32B = O1A-C32A
 1.43 with sigma of 0.02
 C33B-C32B = C33A-C32A
 1.54 with sigma of 0.02
3. Others
 Fixed Sof: O1A(0.25) C32A(0.5) H32A(0.5) H32B(0.5) C33A(0.5) H33A(0.5)
 H33B(0.5) H33C(0.5) O1B(0.25) C32B(0.5) H32C(0.5) H32D(0.5) C33B(0.5)
 H33D(0.5) H33E(0.5) H33F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C32A(H32A,H32B), C32B(H32C,H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C28(H28), C29(H29), C30(H30), C31(H31)
4.c Idealised Me refined as rotating group:
 C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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
Ru1 Ru 0.0000 0.5000 0.24457(2) 0.01722(12) Uani 1 2 d S T P . .
N1 N -0.09217(15) 0.52477(14) 0.30689(12) 0.0200(5) Uani 1 1 d . . . . .
N2 N -0.00274(14) 0.62117(15) 0.24244(11) 0.0231(5) Uani 1 1 d . . . . .
N3 N 0.09367(15) 0.52507(14) 0.18326(12) 0.0197(5) Uani 1 1 d . . . . .
C1 C -0.14057(19) 0.47109(18) 0.33501(15) 0.0247(6) Uani 1 1 d . . . . .
H1 H -0.1281 0.4147 0.3317 0.030 Uiso 1 1 calc R . . . .
C2 C -0.2083(2) 0.4941(2) 0.36876(14) 0.0279(6) Uani 1 1 d . . . . .
H2 H -0.2421 0.4538 0.3869 0.033 Uiso 1 1 calc R . . . .
C3 C -0.2264(2) 0.57658(19) 0.37592(14) 0.0243(6) Uani 1 1 d . . . . .
C4 C -0.17481(19) 0.63303(18) 0.34774(15) 0.0263(6) Uani 1 1 d . . . . .
H4 H -0.1841 0.6898 0.3528 0.032 Uiso 1 1 calc R . . . .
C5 C -0.1102(2) 0.6061(2) 0.31249(17) 0.0241(7) Uani 1 1 d . . . . .
C6 C -0.0585(2) 0.66147(18) 0.27628(17) 0.0288(7) Uani 1 1 d . . . . .
C7 C -0.0654(3) 0.7452(2) 0.2715(2) 0.0499(12) Uani 1 1 d . . . . .
H7 H -0.1056 0.7736 0.2944 0.060 Uiso 1 1 calc R . . . .
C8 C -0.0129(3) 0.7877(2) 0.2327(3) 0.0607(14) Uani 1 1 d . . . . .
H8 H -0.0165 0.8454 0.2295 0.073 Uiso 1 1 calc R . . . .
C9 C 0.0443(3) 0.7451(2) 0.1991(2) 0.0476(11) Uani 1 1 d . . . . .
H9 H 0.0802 0.7733 0.1724 0.057 Uiso 1 1 calc R . . . .
C10 C 0.0488(2) 0.66124(18) 0.20457(17) 0.0282(7) Uani 1 1 d . . . . .
C11 C 0.1075(2) 0.6066(2) 0.17475(18) 0.0245(7) Uani 1 1 d . . . . .
C12 C 0.17496(19) 0.63507(18) 0.14314(15) 0.0244(6) Uani 1 1 d . . . . .
H12 H 0.1814 0.6919 0.1360 0.029 Uiso 1 1 calc R . . . .
C13 C 0.23343(19) 0.58009(19) 0.12173(13) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.21863(19) 0.4970(2) 0.13143(12) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.2569 0.4575 0.1177 0.030 Uiso 1 1 calc R . . . .
C15 C 0.14836(19) 0.47257(18) 0.16096(14) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.1385 0.4158 0.1656 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3092(2) 0.60898(19) 0.09179(14) 0.0264(7) Uani 1 1 d . . . . .
C17 C 0.3857(2) 0.5892(2) 0.11673(16) 0.0316(7) Uani 1 1 d . . . . .
C18 C 0.4566(3) 0.6147(3) 0.0862(2) 0.0528(12) Uani 1 1 d . . . . .
H18 H 0.5087 0.6021 0.1027 0.063 Uiso 1 1 calc R . . . .
C19 C 0.4508(3) 0.6581(4) 0.0324(2) 0.0682(16) Uani 1 1 d . . . . .
H19 H 0.4991 0.6733 0.0113 0.082 Uiso 1 1 calc R . . . .
C20 C 0.3759(3) 0.6797(3) 0.0088(2) 0.0604(14) Uani 1 1 d . . . . .
H20 H 0.3728 0.7116 -0.0273 0.072 Uiso 1 1 calc R . . . .
C21 C 0.3048(2) 0.6547(2) 0.03823(16) 0.0361(8) Uani 1 1 d . . . . .
H21 H 0.2531 0.6689 0.0217 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3910(2) 0.5492(2) 0.17407(16) 0.0301(7) Uani 1 1 d . . . . .
C23 C 0.39251(19) 0.5184(2) 0.22437(16) 0.0297(7) Uani 1 1 d . . . . .
C24 C 0.3910(2) 0.4841(2) 0.28110(15) 0.0295(7) Uani 1 1 d . . . . .
C25 C 0.3872(2) 0.4550(2) 0.33153(15) 0.0294(7) Uani 1 1 d . . . . .
C26 C 0.3777(2) 0.4168(2) 0.38951(15) 0.0278(7) Uani 1 1 d . . . . .
C27 C 0.2991(2) 0.39697(19) 0.41097(15) 0.0273(7) Uani 1 1 d . . . . .
C28 C 0.2910(3) 0.3545(2) 0.46595(18) 0.0381(8) Uani 1 1 d . . . . .
H28 H 0.2382 0.3401 0.4801 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3591(3) 0.3328(3) 0.5003(2) 0.0475(11) Uani 1 1 d . . . . .
H29 H 0.3529 0.3041 0.5376 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4360(3) 0.3537(3) 0.4793(2) 0.0454(10) Uani 1 1 d . . . . .
H30 H 0.4826 0.3395 0.5028 0.055 Uiso 1 1 calc R . . . .
C31 C 0.4461(2) 0.3947(2) 0.42472(17) 0.0363(8) Uani 1 1 d . . . . .
H31 H 0.4993 0.4080 0.4109 0.044 Uiso 1 1 calc R . . . .
P1 P 0.24426(6) 0.22949(12) 0.65662(7) 0.0570(3) Uani 1 1 d . . . . .
F1 F 0.20263(18) 0.2928(2) 0.60974(18) 0.0614(9) Uani 1 1 d . . . . .
F2 F 0.31716(19) 0.2907(3) 0.6672(2) 0.1073(17) Uani 1 1 d . . . . .
F3 F 0.29463(18) 0.1922(2) 0.60125(16) 0.0579(8) Uani 1 1 d . . . . .
F4 F 0.17074(18) 0.1678(2) 0.6429(2) 0.0830(12) Uani 1 1 d . . . . .
F5 F 0.1932(2) 0.2672(4) 0.71078(18) 0.1076(16) Uani 1 1 d . . . . .
F6 F 0.2846(2) 0.1638(4) 0.70065(19) 0.132(2) Uani 1 1 d . . . . .
O1A O 0.0000 0.5000 0.4616(8) 0.103(5) Uiso 0.5 2 d DS T P A 1
C32A C 0.0449(19) 0.4337(14) 0.4902(16) 0.191(14) Uiso 0.5 1 d D . . A 1
H32A H 0.0434 0.4367 0.5353 0.230 Uiso 0.5 1 calc R . . A 1
H32B H 0.1021 0.4306 0.4759 0.230 Uiso 0.5 1 calc R . . A 1
C33A C -0.0104(15) 0.3605(10) 0.4638(9) 0.128(7) Uiso 0.5 1 d D . . A 1
H33A H -0.0009 0.3549 0.4198 0.193 Uiso 0.5 1 calc GR . . A 1
H33B H -0.0681 0.3726 0.4711 0.193 Uiso 0.5 1 calc GR . . A 1
H33C H 0.0042 0.3095 0.4844 0.193 Uiso 0.5 1 calc GR . . A 1
O1B O 0.0000 0.5000 0.5338(8) 0.103(5) Uiso 0.5 2 d DS T P B 2
C32B C -0.0658(13) 0.4498(16) 0.5066(14) 0.155(10) Uiso 0.5 1 d D . . B 2
H32C H -0.0659 0.3934 0.5227 0.186 Uiso 0.5 1 calc R . . B 2
H32D H -0.0628 0.4486 0.4615 0.186 Uiso 0.5 1 calc R . . B 2
C33B C -0.1440(11) 0.5025(16) 0.5310(10) 0.143(7) Uiso 0.5 1 d D . . B 2
H33D H -0.1903 0.4944 0.5033 0.214 Uiso 0.5 1 calc GR . . B 2
H33E H -0.1297 0.5605 0.5322 0.214 Uiso 0.5 1 calc GR . . B 2
H33F H -0.1589 0.4841 0.5721 0.214 Uiso 0.5 1 calc GR . . 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 0.0150 0.0070 '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 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0760 2.5660 '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
N1 Ru1 N1 97.79(14) . 3_565
N1 Ru1 N3 157.31(10) 3_565 3_565
N1 Ru1 N3 85.75(11) 3_565 .
N1 Ru1 N3 85.75(11) . 3_565
N1 Ru1 N3 157.31(10) . .
N2 Ru1 N1 103.14(10) 3_565 .
N2 Ru1 N1 78.67(9) 3_565 3_565
N2 Ru1 N1 78.67(9) . .
N2 Ru1 N1 103.14(10) . 3_565
N2 Ru1 N2 177.31(14) . 3_565
N2 Ru1 N3 78.70(9) 3_565 3_565
N2 Ru1 N3 99.53(10) 3_565 .
N2 Ru1 N3 99.53(10) . 3_565
N2 Ru1 N3 78.70(9) . .
N3 Ru1 N3 99.62(14) . 3_565
C1 N1 Ru1 127.4(2) . .
C1 N1 C5 118.1(3) . .
C5 N1 Ru1 113.9(2) . .
C6 N2 Ru1 119.5(2) . .
C6 N2 C10 121.4(3) . .
C10 N2 Ru1 119.0(2) . .
C11 N3 Ru1 113.8(2) . .
C15 N3 Ru1 127.2(2) . .
C15 N3 C11 117.9(3) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.9(3) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.7(3) . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.7(3) . .
C2 C3 C27 120.9(3) . 3_565
C4 C3 C27 121.4(3) . 3_565
C3 C4 H4 120.0 . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.0 . .
N1 C5 C4 121.7(3) . .
N1 C5 C6 115.3(3) . .
C4 C5 C6 123.0(3) . .
N2 C6 C5 112.6(3) . .
N2 C6 C7 120.0(3) . .
C7 C6 C5 127.3(3) . .
C6 C7 H7 120.3 . .
C6 C7 C8 119.5(3) . .
C8 C7 H7 120.3 . .
C7 C8 H8 120.3 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.5(3) . .
C10 C9 H9 120.3 . .
N2 C10 C9 120.2(3) . .
N2 C10 C11 112.7(3) . .
C9 C10 C11 127.1(3) . .
N3 C11 C10 115.3(3) . .
N3 C11 C12 121.9(3) . .
C12 C11 C10 122.7(3) . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.9(3) . .
C13 C12 H12 120.1 . .
C12 C13 C14 117.3(3) . .
C12 C13 C16 121.2(3) . .
C14 C13 C16 121.6(3) . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.9(3) . .
C15 C14 H14 120.1 . .
N3 C15 C14 123.0(3) . .
N3 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C17 C16 C13 120.1(3) . .
C21 C16 C13 120.1(3) . .
C21 C16 C17 119.8(3) . .
C16 C17 C22 120.3(3) . .
C18 C17 C16 119.0(3) . .
C18 C17 C22 120.5(4) . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 119.9 . .
C18 C19 H19 119.5 . .
C20 C19 C18 121.0(4) . .
C20 C19 H19 119.5 . .
C19 C20 H20 120.1 . .
C19 C20 C21 119.8(4) . .
C21 C20 H20 120.1 . .
C16 C21 H21 119.9 . .
C20 C21 C16 120.3(4) . .
C20 C21 H21 119.9 . .
C23 C22 C17 176.2(4) . .
C22 C23 C24 177.8(3) . .
C25 C24 C23 177.8(3) . .
C24 C25 C26 175.6(4) . .
C27 C26 C25 119.9(3) . .
C31 C26 C25 121.0(3) . .
C31 C26 C27 119.0(3) . .
C26 C27 C3 119.7(3) . 3_565
C28 C27 C3 121.0(3) . 3_565
C28 C27 C26 119.3(3) . .
C27 C28 H28 119.5 . .
C29 C28 C27 121.1(4) . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.4 . .
C30 C29 C28 119.2(4) . .
C30 C29 H29 120.4 . .
C29 C30 H30 119.5 . .
C31 C30 C29 121.1(4) . .
C31 C30 H30 119.5 . .
C26 C31 H31 119.8 . .
C30 C31 C26 120.3(4) . .
C30 C31 H31 119.8 . .
F2 P1 F1 90.2(2) . .
F2 P1 F3 87.84(19) . .
F2 P1 F4 177.6(3) . .
F2 P1 F5 92.4(3) . .
F2 P1 F6 91.6(3) . .
F3 P1 F1 88.9(2) . .
F3 P1 F4 90.3(2) . .
F3 P1 F6 89.2(2) . .
F4 P1 F1 88.23(17) . .
F5 P1 F1 90.1(2) . .
F5 P1 F3 179.0(2) . .
F5 P1 F4 89.4(2) . .
F5 P1 F6 91.7(2) . .
F6 P1 F1 177.4(3) . .
F6 P1 F4 89.9(3) . .
C32A O1A C32A 129(3) . 3_565
O1A C32A H32A 112.4 . .
O1A C32A H32B 112.4 . .
O1A C32A C33A 96.7(15) . .
H32A C32A H32B 110.0 . .
C33A C32A H32A 112.4 . .
C33A C32A H32B 112.4 . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33B 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C32B O1B C32B 133(3) 3_565 .
O1B C32B H32C 112.1 . .
O1B C32B H32D 112.1 . .
O1B C32B C33B 98.4(14) . .
H32C C32B H32D 109.7 . .
C33B C32B H32C 112.1 . .
C33B C32B H32D 112.1 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33E 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.076(2) 3_565
Ru1 N1 2.076(2) .
Ru1 N2 1.987(3) .
Ru1 N2 1.987(2) 3_565
Ru1 N3 2.081(2) .
Ru1 N3 2.081(2) 3_565
N1 C1 1.335(4) .
N1 C5 1.371(4) .
N2 C6 1.349(4) .
N2 C10 1.354(4) .
N3 C11 1.369(4) .
N3 C15 1.335(4) .
C1 H1 0.9500 .
C1 C2 1.385(4) .
C2 H2 0.9500 .
C2 C3 1.393(5) .
C3 C4 1.397(4) .
C3 C27 1.483(4) 3_565
C4 H4 0.9500 .
C4 C5 1.383(5) .
C5 C6 1.474(4) .
C6 C7 1.381(5) .
C7 H7 0.9500 .
C7 C8 1.395(5) .
C8 H8 0.9500 .
C8 C9 1.382(5) .
C9 H9 0.9500 .
C9 C10 1.382(5) .
C10 C11 1.468(4) .
C11 C12 1.386(5) .
C12 H12 0.9500 .
C12 C13 1.397(4) .
C13 C14 1.400(5) .
C13 C16 1.482(4) .
C14 H14 0.9500 .
C14 C15 1.380(4) .
C15 H15 0.9500 .
C16 C17 1.406(5) .
C16 C21 1.394(5) .
C17 C18 1.405(5) .
C17 C22 1.420(5) .
C18 H18 0.9500 .
C18 C19 1.380(7) .
C19 H19 0.9500 .
C19 C20 1.377(8) .
C20 H20 0.9500 .
C20 C21 1.394(6) .
C21 H21 0.9500 .
C22 C23 1.212(5) .
C23 C24 1.364(5) .
C24 C25 1.205(5) .
C25 C26 1.424(5) .
C26 C27 1.410(5) .
C26 C31 1.407(5) .
C27 C3 1.483(4) 3_565
C27 C28 1.398(5) .
C28 H28 0.9500 .
C28 C29 1.391(6) .
C29 H29 0.9500 .
C29 C30 1.384(7) .
C30 H30 0.9500 .
C30 C31 1.381(6) .
C31 H31 0.9500 .
P1 F1 1.612(4) .
P1 F2 1.577(4) .
P1 F3 1.589(4) .
P1 F4 1.602(4) .
P1 F5 1.578(4) .
P1 F6 1.590(4) .
O1A C32A 1.45(2) .
O1A C32A 1.45(2) 3_565
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C32A C33A 1.61(2) .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
O1B C32B 1.48(2) .
O1B C32B 1.48(2) 3_565
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C32B C33B 1.64(2) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
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_4
Ru1 N1 C1 C2 -170.0(2) . .
Ru1 N1 C5 C4 174.1(3) . .
Ru1 N1 C5 C6 -3.3(4) . .
Ru1 N2 C6 C5 1.3(4) . .
Ru1 N2 C6 C7 -174.8(3) . .
Ru1 N2 C10 C9 175.5(3) . .
Ru1 N2 C10 C11 -6.7(4) . .
Ru1 N3 C11 C10 -6.5(4) . .
Ru1 N3 C11 C12 169.9(3) . .
Ru1 N3 C15 C14 -165.3(2) . .
N1 C1 C2 C3 -2.1(5) . .
N1 C5 C6 N2 1.4(5) . .
N1 C5 C6 C7 177.1(4) . .
N2 C6 C7 C8 -1.7(7) . .
N2 C10 C11 N3 8.5(5) . .
N2 C10 C11 C12 -167.8(3) . .
N3 C11 C12 C13 -3.4(5) . .
C1 N1 C5 C4 2.1(5) . .
C1 N1 C5 C6 -175.2(3) . .
C1 C2 C3 C4 0.5(5) . .
C1 C2 C3 C27 179.0(3) . 3_565
C2 C3 C4 C5 2.2(5) . .
C3 C4 C5 N1 -3.7(5) . .
C3 C4 C5 C6 173.5(3) . .
C3 C27 C28 C29 -177.1(4) 3_565 .
C4 C5 C6 N2 -175.9(3) . .
C4 C5 C6 C7 -0.2(7) . .
C5 N1 C1 C2 0.7(5) . .
C5 C6 C7 C8 -177.2(4) . .
C6 N2 C10 C9 -1.0(5) . .
C6 N2 C10 C11 176.7(3) . .
C6 C7 C8 C9 1.0(8) . .
C7 C8 C9 C10 -0.3(8) . .
C8 C9 C10 N2 0.3(7) . .
C8 C9 C10 C11 -177.1(4) . .
C9 C10 C11 N3 -173.9(4) . .
C9 C10 C11 C12 9.7(7) . .
C10 N2 C6 C5 177.9(3) . .
C10 N2 C6 C7 1.8(6) . .
C10 C11 C12 C13 172.8(3) . .
C11 N3 C15 C14 1.8(5) . .
C11 C12 C13 C14 2.6(5) . .
C11 C12 C13 C16 -175.5(3) . .
C12 C13 C14 C15 0.2(4) . .
C12 C13 C16 C17 120.0(4) . .
C12 C13 C16 C21 -61.0(4) . .
C13 C14 C15 N3 -2.5(5) . .
C13 C16 C17 C18 177.6(4) . .
C13 C16 C17 C22 -6.8(5) . .
C13 C16 C21 C20 -177.9(4) . .
C14 C13 C16 C17 -57.9(4) . .
C14 C13 C16 C21 121.0(4) . .
C15 N3 C11 C10 -175.3(3) . .
C15 N3 C11 C12 1.2(5) . .
C16 C13 C14 C15 178.2(3) . .
C16 C17 C18 C19 -0.3(7) . .
C17 C16 C21 C20 1.1(6) . .
C17 C18 C19 C20 2.4(9) . .
C18 C19 C20 C21 -2.7(9) . .
C19 C20 C21 C16 1.0(8) . .
C21 C16 C17 C18 -1.4(6) . .
C21 C16 C17 C22 174.2(3) . .
C22 C17 C18 C19 -175.9(5) . .
C25 C26 C27 C3 -6.1(5) . 3_565
C25 C26 C27 C28 175.6(3) . .
C25 C26 C31 C30 -176.4(4) . .
C26 C27 C28 C29 1.2(6) . .
C27 C3 C4 C5 -176.3(3) 3_565 .
C27 C26 C31 C30 0.4(5) . .
C27 C28 C29 C30 -0.2(7) . .
C28 C29 C30 C31 -0.7(7) . .
C29 C30 C31 C26 0.6(6) . .
C31 C26 C27 C3 177.0(3) . 3_565
C31 C26 C27 C28 -1.2(5) . .
C32A O1A C32A C33A 117(2) 3_565 .
C32B O1B C32B C33B -115(2) 3_565 .
