#------------------------------------------------------------------------------
#$Date: 2023-12-12 23:47:56 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288268 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710521.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_7710521
loop_
_publ_author_name
'Fontana, Liniquer A.'
'Rigolin, Vitor H.'
'Ribeiro, Marcos A.'
'Barros, Wdeson P.'
'Megiatto, Jackson D.'
_publ_section_title
;
 A synthetic tactic to substitute axial ligands in sterically demanding
 Ru(ii)porphyrinates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01095J
_journal_year                    2022
_chemical_formula_moiety         'C77 H52 N4 O P Ru'
_chemical_formula_sum            'C77 H52 N4 O P Ru'
_chemical_formula_weight         1181.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57760(10)
_cell_length_b                   26.8909(3)
_cell_length_c                   22.0304(2)
_cell_measurement_reflns_used    1151121
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.840
_cell_measurement_theta_min      1.76
_cell_volume                     5625.59(10)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       MXCuBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  MX2/LNLS
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82665
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115112
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        29.710
_diffrn_reflns_theta_max         29.840
_diffrn_reflns_theta_min         1.760
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       needle
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.167
_refine_diff_density_min         -2.171
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0994
_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)+(0.0045P)²+72.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8882
_reflns_number_total             9777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01095j2.cif
_cod_data_source_block           shelxt
_cod_database_code               7710521
_shelx_shelxl_version_number     2018/3
_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   0.924
_shelx_estimated_absorpt_t_min   0.900
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C77
 1.41 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C51(H51), C8(H8), C18(H18), C52(H52), C49(H49), C68(H68), C54(H54),
 C48(H48), C2(H2), C10(H10), C76(H76), C60(H60), C17(H17), C12(H12), C29(H29),
 C66(H66), C7(H7), C3(H3), C46(H46), C67(H67), C13(H13), C31(H31), C22(H22),
 C70(H70), C72(H72), C32(H32), C75(H75), C23(H23), C38(H38), C57(H57), C28(H28),
  C62(H62), C55(H55), C61(H61), C43(H43), C24(H24), C25(H25), C56(H56),
 C74(H74), C69(H69), C63(H63), C73(H73), C64(H64), C44(H44), C35(H35), C40(H40),
  C39(H39), C34(H34)
4.b Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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 0.54705(7) 0.37478(3) 0.23431(3) 0.03088(18) Uani 1 1 d . . . . .
P1 P 0.5899(2) 0.34477(8) 0.13943(9) 0.0285(4) Uani 1 1 d . . . . .
N3 N 0.7126(7) 0.4226(2) 0.2372(3) 0.0286(14) Uani 1 1 d . . . . .
N1 N 0.3768(7) 0.3296(2) 0.2415(3) 0.0305(14) Uani 1 1 d . . . . .
N2 N 0.4166(7) 0.4308(3) 0.1990(3) 0.0310(15) Uani 1 1 d . . . . .
N4 N 0.6709(7) 0.3229(3) 0.2836(3) 0.0319(15) Uani 1 1 d . . . . .
C14 C 0.7108(8) 0.4709(3) 0.2157(3) 0.0333(18) Uani 1 1 d . . . . .
C65 C 0.6663(8) 0.3892(3) 0.0901(3) 0.0314(17) Uani 1 1 d . . . . .
C15 C 0.5915(9) 0.4967(3) 0.1903(3) 0.0324(17) Uani 1 1 d . . . . .
C20 C 0.1930(8) 0.3871(3) 0.1964(3) 0.0328(18) Uani 1 1 d . . . . .
H20 H 0.094351 0.390380 0.184974 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4365(9) 0.3216(3) 0.0885(3) 0.0338(18) Uani 1 1 d . . . . .
C51 C 0.4422(9) 0.2995(3) 0.4274(3) 0.0332(18) Uani 1 1 d . . . . .
H51 H 0.532567 0.298525 0.414089 0.040 Uiso 1 1 calc R U . . .
C8 C 0.8621(9) 0.2853(3) 0.3381(4) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.956585 0.278731 0.355153 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7095(9) 0.2916(3) 0.1395(4) 0.0347(18) Uani 1 1 d . . . . .
C18 C 0.2169(9) 0.4760(3) 0.1657(4) 0.0375(19) Uani 1 1 d . . . . .
H18 H 0.120378 0.484444 0.155430 0.045 Uiso 1 1 calc R U . . .
C52 C 0.4006(9) 0.3417(3) 0.4580(4) 0.0358(18) Uani 1 1 d . . . . .
H52 H 0.463756 0.368879 0.465897 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2193(9) 0.2609(3) 0.4365(3) 0.0351(18) Uani 1 1 d . . . . .
H49 H 0.156925 0.233332 0.430023 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4533(8) 0.4783(3) 0.1830(3) 0.0309(17) Uani 1 1 d . . . . .
C68 C 0.7977(10) 0.4530(3) 0.0136(4) 0.043(2) Uani 1 1 d . . . . .
H68 H 0.841788 0.474213 -0.012705 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6117(8) 0.5478(3) 0.1643(4) 0.0347(18) Uani 1 1 d . . . . .
C53 C 0.3955(8) 0.2125(3) 0.3861(3) 0.0324(18) Uani 1 1 d . . . . .
C54 C 0.3695(9) 0.1664(3) 0.4122(4) 0.0356(18) Uani 1 1 d . . . . .
H54 H 0.323130 0.165390 0.447728 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8136(9) 0.3274(3) 0.3012(4) 0.0347(18) Uani 1 1 d . . . . .
C48 C 0.1782(9) 0.3031(3) 0.4662(4) 0.0376(19) Uani 1 1 d . . . . .
H48 H 0.087643 0.304108 0.479387 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1501(9) 0.2995(3) 0.2304(4) 0.0352(18) Uani 1 1 d . . . . .
H2 H 0.051197 0.297168 0.219049 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8947(8) 0.3680(3) 0.2899(3) 0.0341(18) Uani 1 1 d . . . . .
H10 H 0.992560 0.365360 0.303806 0.041 Uiso 1 1 calc R U . . .
C47 C 0.2675(9) 0.3440(3) 0.4770(4) 0.0365(19) Uani 1 1 d . . . . .
C76 C 0.3176(8) 0.3522(3) 0.0782(3) 0.0344(18) Uani 1 1 d . . . . .
H76 H 0.318876 0.384137 0.096790 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3750(8) 0.2840(3) 0.2674(4) 0.0344(18) Uani 1 1 d . . . . .
C60 C 0.6847(9) 0.2508(3) 0.1754(4) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.609403 0.252110 0.199443 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3508(9) 0.2587(3) 0.4163(3) 0.0321(17) Uani 1 1 d . . . . .
C17 C 0.3287(8) 0.5064(3) 0.1617(3) 0.0333(18) Uani 1 1 d . . . . .
H17 H 0.325183 0.539809 0.147499 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4912(8) 0.2620(3) 0.3019(3) 0.0313(17) Uani 1 1 d . . . . .
C27 C 0.5059(9) 0.5929(3) 0.2487(3) 0.0348(18) Uani 1 1 d . . . . .
C12 C 0.9373(9) 0.4557(3) 0.2538(3) 0.0331(18) Uani 1 1 d . . . . .
H12 H 1.035775 0.458363 0.266347 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3212(9) 0.6158(3) 0.3091(4) 0.040(2) Uani 1 1 d . . . . .
H29 H 0.235768 0.633085 0.312094 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2389(10) 0.5288(3) 0.4932(4) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.3866(10) 0.5900(3) 0.3592(4) 0.0372(19) Uani 1 1 d . . . . .
C66 C 0.8067(9) 0.4047(3) 0.1057(4) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.858535 0.393766 0.142984 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2379(8) 0.3410(3) 0.2186(3) 0.0325(18) Uani 1 1 d . . . . .
C19 C 0.2711(8) 0.4288(3) 0.1884(4) 0.0327(18) Uani 1 1 d . . . . .
C58 C 0.4657(8) 0.2138(3) 0.3339(4) 0.0339(18) Uani 1 1 d . . . . .
C7 C 0.7487(9) 0.2566(3) 0.3440(4) 0.0381(19) Uani 1 1 d . . . . .
H7 H 0.748349 0.226732 0.366977 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2330(9) 0.2648(3) 0.2601(4) 0.0367(19) Uani 1 1 d . . . . .
H3 H 0.203792 0.233427 0.273763 0.044 Uiso 1 1 calc R U . . .
C46 C 0.2552(9) 0.4363(3) 0.4879(4) 0.0361(19) Uani 1 1 d . . . . .
H46 H 0.309538 0.438853 0.454904 0.043 Uiso 1 1 calc R U . . .
C26 C 0.5643(9) 0.5918(3) 0.1898(4) 0.0359(19) Uani 1 1 d . . . . .
C67 C 0.8710(10) 0.4361(4) 0.0665(4) 0.043(2) Uani 1 1 d . . . . .
H67 H 0.966651 0.445523 0.077082 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8529(9) 0.4909(3) 0.2266(4) 0.0350(18) Uani 1 1 d . . . . .
H13 H 0.880738 0.523435 0.216279 0.042 Uiso 1 1 calc R U . . .
C31 C 0.5157(10) 0.5667(3) 0.3548(4) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.564065 0.549960 0.389273 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6753(9) 0.5499(3) 0.1115(4) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.712760 0.520329 0.096292 0.048 Uiso 1 1 calc R U . . .
C70 C 0.5945(10) 0.4073(3) 0.0351(4) 0.042(2) Uani 1 1 d . . . . .
H70 H 0.499834 0.397356 0.022920 0.050 Uiso 1 1 calc R U . . .
C72 C 0.4331(10) 0.2760(3) 0.0595(4) 0.043(2) Uani 1 1 d . . . . .
H72 H 0.513492 0.255017 0.065692 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6284(9) 0.2798(3) 0.3089(3) 0.0336(18) Uani 1 1 d . . . . .
C11 C 0.8500(8) 0.4128(3) 0.2603(3) 0.0309(17) Uani 1 1 d . . . . .
C32 C 0.5733(9) 0.5680(3) 0.2999(3) 0.0364(19) Uani 1 1 d . . . . .
H32 H 0.660263 0.551646 0.297274 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1907(10) 0.5708(3) 0.5225(4) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.2117(10) 0.4796(3) 0.5144(4) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.2214(9) 0.3890(3) 0.5083(4) 0.039(2) Uani 1 1 d . . . . .
C75 C 0.1965(9) 0.3361(4) 0.0404(4) 0.040(2) Uani 1 1 d . . . . .
H75 H 0.115040 0.356574 0.034443 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6852(10) 0.5939(3) 0.0805(4) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.729340 0.594694 0.044328 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3058(9) 0.5376(3) 0.4404(4) 0.039(2) Uani 1 1 d . . . . .
H38 H 0.341764 0.509965 0.420621 0.047 Uiso 1 1 calc R U . . .
C57 C 0.5047(9) 0.1690(3) 0.3090(4) 0.040(2) Uani 1 1 d . . . . .
H57 H 0.549742 0.169542 0.273084 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3793(9) 0.6169(3) 0.2544(4) 0.0376(19) Uani 1 1 d . . . . .
H28 H 0.331724 0.634229 0.220229 0.045 Uiso 1 1 calc R U . . .
C62 C 0.8767(9) 0.2056(3) 0.1415(4) 0.042(2) Uani 1 1 d . . . . .
H62 H 0.934910 0.176867 0.142912 0.051 Uiso 1 1 calc R U . . .
C55 C 0.4105(9) 0.1219(4) 0.3869(4) 0.044(2) Uani 1 1 d . . . . .
H55 H 0.391335 0.090928 0.404750 0.053 Uiso 1 1 calc R U . . .
C41 C 0.1348(10) 0.4747(4) 0.5657(4) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.7672(10) 0.2081(3) 0.1770(4) 0.045(2) Uani 1 1 d . . . . .
H61 H 0.748794 0.180816 0.202205 0.054 Uiso 1 1 calc R U . . .
C43 C 0.1038(10) 0.4272(4) 0.5867(4) 0.046(2) Uani 1 1 d . . . . .
H43 H 0.053616 0.424047 0.620941 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6306(10) 0.6369(4) 0.1025(4) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.633656 0.667172 0.080385 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5716(10) 0.6360(3) 0.1563(4) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.535218 0.665889 0.171097 0.053 Uiso 1 1 calc R U . . .
C56 C 0.4794(10) 0.1238(4) 0.3355(4) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.509448 0.093840 0.318302 0.055 Uiso 1 1 calc R U . . .
C74 C 0.1963(10) 0.2908(3) 0.0123(4) 0.043(2) Uani 1 1 d . . . . .
H74 H 0.114932 0.279970 -0.013671 0.052 Uiso 1 1 calc R U . . .
C69 C 0.6586(10) 0.4392(4) -0.0017(4) 0.046(2) Uani 1 1 d . . . . .
H69 H 0.606514 0.451901 -0.038097 0.055 Uiso 1 1 calc R U . . .
C63 C 0.9005(9) 0.2452(4) 0.1039(4) 0.045(2) Uani 1 1 d . . . . .
H63 H 0.973977 0.243110 0.078925 0.054 Uiso 1 1 calc R U . . .
C33 C 0.3210(10) 0.5842(3) 0.4165(4) 0.041(2) Uani 1 1 d . . . . .
C73 C 0.3143(11) 0.2604(4) 0.0216(4) 0.049(2) Uani 1 1 d . . . . .
H73 H 0.313741 0.228944 0.001954 0.059 Uiso 1 1 calc R U . . .
C64 C 0.8189(9) 0.2876(3) 0.1024(4) 0.040(2) Uani 1 1 d . . . . .
H64 H 0.836454 0.314297 0.076256 0.048 Uiso 1 1 calc R U . . .
C44 C 0.1452(9) 0.3852(4) 0.5583(4) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.122003 0.353360 0.572676 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2113(11) 0.6185(4) 0.4989(5) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.181594 0.646631 0.519908 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0902(12) 0.5189(4) 0.5946(4) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.040012 0.515646 0.628854 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1167(12) 0.5638(4) 0.5751(5) 0.059(3) Uani 1 1 d . . . . .
H39 H 0.086790 0.592045 0.595948 0.071 Uiso 1 1 calc R U . . .
C34 C 0.2726(10) 0.6257(4) 0.4470(4) 0.047(2) Uani 1 1 d . . . . .
H34 H 0.282540 0.658337 0.431509 0.056 Uiso 1 1 calc R U . . .
O1 O 0.5110(8) 0.3987(3) 0.3240(3) 0.0616(19) Uani 1 1 d D . . . .
C77 C 0.5052(15) 0.4397(5) 0.3525(6) 0.089(4) Uani 1 1 d D U . . .
H77A H 0.518124 0.433391 0.396727 0.134 Uiso 1 1 calc R U . . .
H77B H 0.413264 0.455280 0.340589 0.134 Uiso 1 1 calc R U . . .
H77C H 0.579776 0.461887 0.342247 0.134 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0069 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1191 0.1282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.0280 1.0987 '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
N3 Ru1 P1 91.13(17) . . ?
N3 Ru1 N1 173.2(2) . . ?
N3 Ru1 N2 89.0(3) . . ?
N3 Ru1 N4 91.1(3) . . ?
N3 Ru1 O1 90.0(3) . . ?
N1 Ru1 P1 95.64(18) . . ?
N1 Ru1 O1 83.2(3) . . ?
N2 Ru1 P1 94.81(17) . . ?
N2 Ru1 N1 90.7(3) . . ?
N2 Ru1 N4 170.5(2) . . ?
N2 Ru1 O1 88.1(3) . . ?
N4 Ru1 P1 94.72(19) . . ?
N4 Ru1 N1 88.1(3) . . ?
N4 Ru1 O1 82.4(3) . . ?
O1 Ru1 P1 176.9(2) . . ?
C65 P1 Ru1 116.0(3) . . ?
C65 P1 C71 102.0(3) . . ?
C65 P1 C59 102.2(4) . . ?
C71 P1 Ru1 116.5(3) . . ?
C59 P1 Ru1 117.0(3) . . ?
C59 P1 C71 100.7(4) . . ?
C14 N3 Ru1 127.4(5) . . ?
C11 N3 Ru1 126.6(5) . . ?
C11 N3 C14 106.0(6) . . ?
C4 N1 Ru1 128.4(5) . . ?
C4 N1 C1 106.7(7) . . ?
C1 N1 Ru1 124.9(5) . . ?
C16 N2 Ru1 127.9(5) . . ?
C19 N2 Ru1 126.0(5) . . ?
C19 N2 C16 106.0(7) . . ?
C9 N4 Ru1 125.1(5) . . ?
C6 N4 Ru1 127.6(5) . . ?
C6 N4 C9 107.2(7) . . ?
N3 C14 C15 125.5(7) . . ?
N3 C14 C13 108.8(7) . . ?
C15 C14 C13 125.7(8) . . ?
C66 C65 P1 119.4(6) . . ?
C70 C65 P1 123.4(6) . . ?
C70 C65 C66 117.1(8) . . ?
C14 C15 C16 125.7(8) . . ?
C14 C15 C21 117.9(7) . . ?
C16 C15 C21 116.3(7) . . ?
C1 C20 H20 115.5 . . ?
C19 C20 H20 115.5 . . ?
C19 C20 C1 129.0(8) . . ?
C76 C71 P1 117.9(6) . . ?
C72 C71 P1 123.6(7) . . ?
C72 C71 C76 118.6(8) . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C50 120.4(8) . . ?
C50 C51 H51 119.8 . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.4(8) . . ?
C60 C59 P1 117.6(6) . . ?
C60 C59 C64 117.6(8) . . ?
C64 C59 P1 124.7(7) . . ?
C17 C18 H18 126.2 . . ?
C17 C18 C19 107.6(7) . . ?
C19 C18 H18 126.2 . . ?
C51 C52 H52 119.8 . . ?
C47 C52 C51 120.5(8) . . ?
C47 C52 H52 119.8 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C50 C49 C48 120.5(8) . . ?
N2 C16 C15 124.3(7) . . ?
N2 C16 C17 109.9(7) . . ?
C15 C16 C17 125.7(7) . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.6(8) . . ?
C69 C68 H68 120.2 . . ?
C26 C21 C15 123.3(7) . . ?
C22 C21 C15 116.5(8) . . ?
C22 C21 C26 120.1(8) . . ?
C54 C53 C50 118.3(7) . . ?
C54 C53 C58 119.1(8) . . ?
C58 C53 C50 122.6(7) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.3(8) . . ?
C55 C54 H54 119.3 . . ?
N4 C9 C8 109.0(7) . . ?
N4 C9 C10 125.5(7) . . ?
C10 C9 C8 125.2(8) . . ?
C49 C48 H48 119.4 . . ?
C49 C48 C47 121.2(8) . . ?
C47 C48 H48 119.4 . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C3 C2 C1 107.8(7) . . ?
C9 C10 H10 116.0 . . ?
C9 C10 C11 127.9(7) . . ?
C11 C10 H10 116.0 . . ?
C52 C47 C48 118.6(8) . . ?
C52 C47 C45 120.9(8) . . ?
C48 C47 C45 120.5(8) . . ?
C71 C76 H76 119.8 . . ?
C71 C76 C75 120.3(8) . . ?
C75 C76 H76 119.8 . . ?
N1 C4 C5 124.2(8) . . ?
N1 C4 C3 109.9(7) . . ?
C5 C4 C3 125.5(8) . . ?
C59 C60 H60 119.1 . . ?
C59 C60 C61 121.8(8) . . ?
C61 C60 H60 119.1 . . ?
C51 C50 C53 121.1(7) . . ?
C49 C50 C51 118.7(7) . . ?
C49 C50 C53 120.1(7) . . ?
C18 C17 C16 106.9(7) . . ?
C18 C17 H17 126.6 . . ?
C16 C17 H17 126.6 . . ?
C4 C5 C58 116.9(7) . . ?
C6 C5 C4 126.1(8) . . ?
C6 C5 C58 116.9(7) . . ?
C32 C27 C26 120.8(8) . . ?
C28 C27 C26 121.3(7) . . ?
C28 C27 C32 117.8(7) . . ?
C13 C12 H12 126.7 . . ?
C13 C12 C11 106.6(7) . . ?
C11 C12 H12 126.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C28 120.6(8) . . ?
C28 C29 H29 119.7 . . ?
C36 C37 C42 120.4(8) . . ?
C36 C37 C38 116.8(8) . . ?
C38 C37 C42 122.7(8) . . ?
C29 C30 C31 118.8(8) . . ?
C29 C30 C33 122.1(8) . . ?
C31 C30 C33 119.0(8) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(8) . . ?
C67 C66 H66 119.7 . . ?
N1 C1 C2 108.4(7) . . ?
C20 C1 N1 124.4(7) . . ?
C20 C1 C2 126.7(7) . . ?
N2 C19 C18 109.6(7) . . ?
C20 C19 N2 124.3(7) . . ?
C20 C19 C18 126.0(7) . . ?
C53 C58 C5 121.8(7) . . ?
C57 C58 C53 118.7(8) . . ?
C57 C58 C5 119.4(7) . . ?
C8 C7 H7 126.3 . . ?
C8 C7 C6 107.3(8) . . ?
C6 C7 H7 126.3 . . ?
C2 C3 C4 107.1(8) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C42 C46 H46 119.0 . . ?
C42 C46 C45 122.1(8) . . ?
C45 C46 H46 119.0 . . ?
C21 C26 C27 122.9(7) . . ?
C25 C26 C21 117.3(8) . . ?
C25 C26 C27 119.7(8) . . ?
C68 C67 C66 120.6(8) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C14 C13 H13 126.0 . . ?
C12 C13 C14 108.1(7) . . ?
C12 C13 H13 126.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 119.9 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(9) . . ?
C23 C22 H22 119.4 . . ?
C65 C70 H70 119.4 . . ?
C69 C70 C65 121.3(8) . . ?
C69 C70 H70 119.4 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.1(9) . . ?
C73 C72 H72 119.5 . . ?
N4 C6 C5 125.0(7) . . ?
N4 C6 C7 109.0(7) . . ?
C5 C6 C7 126.1(8) . . ?
N3 C11 C10 123.6(7) . . ?
N3 C11 C12 110.5(7) . . ?
C10 C11 C12 125.7(7) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.3(8) . . ?
C31 C32 H32 119.4 . . ?
C37 C36 C39 119.1(9) . . ?
C35 C36 C37 119.5(8) . . ?
C35 C36 C39 121.4(8) . . ?
C46 C42 C37 123.9(8) . . ?
C46 C42 C41 117.8(8) . . ?
C41 C42 C37 118.4(8) . . ?
C46 C45 C47 119.6(7) . . ?
C46 C45 C44 119.0(8) . . ?
C44 C45 C47 121.4(8) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 C76 119.7(9) . . ?
C74 C75 H75 120.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C37 C38 H38 118.3 . . ?
C33 C38 C37 123.3(8) . . ?
C33 C38 H38 118.3 . . ?
C58 C57 H57 119.2 . . ?
C56 C57 C58 121.6(8) . . ?
C56 C57 H57 119.2 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(8) . . ?
C29 C28 H28 119.4 . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C63 C62 C61 119.6(8) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 C54 119.0(9) . . ?
C56 C55 H55 120.5 . . ?
C42 C41 C40 118.9(9) . . ?
C43 C41 C42 119.8(8) . . ?
C43 C41 C40 121.3(8) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(9) . . ?
C62 C61 H61 120.2 . . ?
C41 C43 H43 119.6 . . ?
C44 C43 C41 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 H24 120.0 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(9) . . ?
C24 C25 H25 119.3 . . ?
C57 C56 C55 120.3(9) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.3(8) . . ?
C73 C74 H74 119.8 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.8(8) . . ?
C70 C69 H69 119.6 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(8) . . ?
C64 C63 H63 119.6 . . ?
C38 C33 C30 119.9(8) . . ?
C38 C33 C34 118.7(8) . . ?
C34 C33 C30 121.4(8) . . ?
C72 C73 C74 120.0(9) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.6(9) . . ?
C63 C64 H64 119.7 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.5(9) . . ?
C43 C44 H44 119.7 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.4(9) . . ?
C34 C35 H35 118.8 . . ?
C41 C40 H40 118.9 . . ?
C39 C40 C41 122.2(9) . . ?
C39 C40 H40 118.9 . . ?
C36 C39 H39 119.5 . . ?
C40 C39 C36 121.0(9) . . ?
C40 C39 H39 119.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(9) . . ?
C35 C34 H34 120.4 . . ?
C77 O1 Ru1 137.4(8) . . ?
O1 C77 H77A 109.5 . . ?
O1 C77 H77B 109.5 . . ?
O1 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 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
Ru1 P1 2.326(2) . ?
Ru1 N3 2.036(6) . ?
Ru1 N1 2.056(6) . ?
Ru1 N2 2.045(7) . ?
Ru1 N4 2.048(7) . ?
Ru1 O1 2.148(7) . ?
P1 C65 1.831(8) . ?
P1 C71 1.837(8) . ?
P1 C59 1.833(8) . ?
N3 C14 1.382(10) . ?
N3 C11 1.373(10) . ?
N1 C4 1.353(10) . ?
N1 C1 1.393(10) . ?
N2 C16 1.384(10) . ?
N2 C19 1.383(10) . ?
N4 C9 1.377(10) . ?
N4 C6 1.372(10) . ?
C14 C15 1.390(11) . ?
C14 C13 1.454(11) . ?
C65 C66 1.407(11) . ?
C65 C70 1.399(11) . ?
C15 C16 1.402(11) . ?
C15 C21 1.511(11) . ?
C20 H20 0.9500 . ?
C20 C1 1.380(11) . ?
C20 C19 1.372(11) . ?
C71 C76 1.401(12) . ?
C71 C72 1.379(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.404(11) . ?
C51 C50 1.406(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.436(11) . ?
C8 C7 1.352(12) . ?
C59 C60 1.390(12) . ?
C59 C64 1.414(11) . ?
C18 H18 0.9500 . ?
C18 C17 1.359(11) . ?
C18 C19 1.436(12) . ?
C52 H52 0.9500 . ?
C52 C47 1.393(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(12) . ?
C49 C50 1.391(11) . ?
C16 C17 1.439(11) . ?
C68 H68 0.9500 . ?
C68 C67 1.358(13) . ?
C68 C69 1.381(13) . ?
C21 C26 1.410(12) . ?
C21 C22 1.384(11) . ?
C53 C54 1.403(11) . ?
C53 C50 1.496(11) . ?
C53 C58 1.407(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(12) . ?
C9 C10 1.379(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.394(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.441(11) . ?
C2 C3 1.339(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(11) . ?
C47 C45 1.489(12) . ?
C76 H76 0.9500 . ?
C76 C75 1.406(11) . ?
C4 C5 1.396(11) . ?
C4 C3 1.445(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(12) . ?
C17 H17 0.9500 . ?
C5 C58 1.508(11) . ?
C5 C6 1.389(11) . ?
C27 C26 1.479(11) . ?
C27 C32 1.395(11) . ?
C27 C28 1.393(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.336(12) . ?
C12 C11 1.443(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(12) . ?
C29 C28 1.393(12) . ?
C37 C36 1.407(12) . ?
C37 C42 1.438(12) . ?
C37 C38 1.419(12) . ?
C30 C31 1.401(12) . ?
C30 C33 1.490(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.406(12) . ?
C58 C57 1.395(12) . ?
C7 H7 0.9500 . ?
C7 C6 1.443(11) . ?
C3 H3 0.9500 . ?
C46 H46 0.9500 . ?
C46 C42 1.392(11) . ?
C46 C45 1.399(12) . ?
C26 C25 1.405(12) . ?
C67 H67 0.9500 . ?
C13 H13 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.394(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C70 H70 0.9500 . ?
C70 C69 1.380(12) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(12) . ?
C32 H32 0.9500 . ?
C36 C35 1.406(13) . ?
C36 C39 1.449(13) . ?
C42 C41 1.434(11) . ?
C45 C44 1.403(12) . ?
C75 H75 0.9500 . ?
C75 C74 1.367(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(13) . ?
C38 H38 0.9500 . ?
C38 C33 1.373(12) . ?
C57 H57 0.9500 . ?
C57 C56 1.384(13) . ?
C28 H28 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.389(13) . ?
C62 C63 1.385(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(13) . ?
C41 C43 1.402(13) . ?
C41 C40 1.441(13) . ?
C61 H61 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.374(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(13) . ?
C25 H25 0.9500 . ?
C56 H56 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.388(14) . ?
C69 H69 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.380(12) . ?
C33 C34 1.412(12) . ?
C73 H73 0.9500 . ?
C64 H64 0.9500 . ?
C44 H44 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.367(13) . ?
C40 H40 0.9500 . ?
C40 C39 1.316(15) . ?
C39 H39 0.9500 . ?
C34 H34 0.9500 . ?
O1 C77 1.273(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C65 C66 70.5(7) . . . . ?
Ru1 P1 C65 C70 -112.9(7) . . . . ?
Ru1 P1 C71 C76 50.6(7) . . . . ?
Ru1 P1 C71 C72 -130.1(7) . . . . ?
Ru1 P1 C59 C60 49.7(7) . . . . ?
Ru1 P1 C59 C64 -134.9(6) . . . . ?
Ru1 N3 C14 C15 3.2(11) . . . . ?
Ru1 N3 C14 C13 -179.3(5) . . . . ?
Ru1 N3 C11 C10 -4.8(10) . . . . ?
Ru1 N3 C11 C12 179.4(5) . . . . ?
Ru1 N1 C4 C5 9.0(12) . . . . ?
Ru1 N1 C4 C3 -177.7(5) . . . . ?
Ru1 N1 C1 C20 -10.2(11) . . . . ?
Ru1 N1 C1 C2 177.7(5) . . . . ?
Ru1 N2 C16 C15 -1.7(11) . . . . ?
Ru1 N2 C16 C17 -178.2(5) . . . . ?
Ru1 N2 C19 C20 -4.7(11) . . . . ?
Ru1 N2 C19 C18 177.6(5) . . . . ?
Ru1 N4 C9 C8 176.5(5) . . . . ?
Ru1 N4 C9 C10 1.8(11) . . . . ?
Ru1 N4 C6 C5 4.3(12) . . . . ?
Ru1 N4 C6 C7 -175.1(5) . . . . ?
P1 C65 C66 C67 175.6(7) . . . . ?
P1 C65 C70 C69 -177.4(7) . . . . ?
P1 C71 C76 C75 -178.9(6) . . . . ?
P1 C71 C72 C73 179.9(7) . . . . ?
P1 C59 C60 C61 178.1(7) . . . . ?
P1 C59 C64 C63 -177.6(7) . . . . ?
N3 C14 C15 C16 1.1(13) . . . . ?
N3 C14 C15 C21 -174.9(7) . . . . ?
N3 C14 C13 C12 0.1(9) . . . . ?
N1 C4 C5 C58 172.6(7) . . . . ?
N1 C4 C5 C6 -8.5(13) . . . . ?
N1 C4 C3 C2 -0.8(10) . . . . ?
N2 C16 C17 C18 0.9(9) . . . . ?
N4 C9 C10 C11 1.8(14) . . . . ?
C14 N3 C11 C10 176.2(7) . . . . ?
C14 N3 C11 C12 0.4(8) . . . . ?
C14 C15 C16 N2 -1.9(12) . . . . ?
C14 C15 C16 C17 174.1(8) . . . . ?
C14 C15 C21 C26 -113.2(9) . . . . ?
C14 C15 C21 C22 69.5(10) . . . . ?
C65 P1 C71 C76 -76.7(7) . . . . ?
C65 P1 C71 C72 102.6(7) . . . . ?
C65 P1 C59 C60 177.5(6) . . . . ?
C65 P1 C59 C64 -7.1(8) . . . . ?
C65 C66 C67 C68 1.6(14) . . . . ?
C65 C70 C69 C68 2.3(15) . . . . ?
C15 C14 C13 C12 177.6(7) . . . . ?
C15 C16 C17 C18 -175.6(8) . . . . ?
C15 C21 C26 C27 7.8(13) . . . . ?
C15 C21 C26 C25 -171.1(8) . . . . ?
C15 C21 C22 C23 173.1(8) . . . . ?
C71 P1 C65 C66 -161.8(7) . . . . ?
C71 P1 C65 C70 14.8(8) . . . . ?
C71 P1 C59 C60 -77.5(7) . . . . ?
C71 P1 C59 C64 97.8(8) . . . . ?
C71 C76 C75 C74 -1.8(12) . . . . ?
C71 C72 C73 C74 -0.1(14) . . . . ?
C51 C52 C47 C48 1.6(12) . . . . ?
C51 C52 C47 C45 -178.7(7) . . . . ?
C8 C9 C10 C11 -172.0(8) . . . . ?
C8 C7 C6 N4 -1.6(9) . . . . ?
C8 C7 C6 C5 179.0(8) . . . . ?
C59 P1 C65 C66 -58.0(7) . . . . ?
C59 P1 C65 C70 118.6(7) . . . . ?
C59 P1 C71 C76 178.2(6) . . . . ?
C59 P1 C71 C72 -2.5(8) . . . . ?
C59 C60 C61 C62 -0.6(14) . . . . ?
C52 C51 C50 C49 -0.3(11) . . . . ?
C52 C51 C50 C53 -177.4(7) . . . . ?
C52 C47 C45 C46 40.3(12) . . . . ?
C52 C47 C45 C44 -139.2(9) . . . . ?
C49 C48 C47 C52 -0.8(12) . . . . ?
C49 C48 C47 C45 179.5(7) . . . . ?
C16 N2 C19 C20 177.4(7) . . . . ?
C16 N2 C19 C18 -0.2(8) . . . . ?
C16 C15 C21 C26 70.5(10) . . . . ?
C16 C15 C21 C22 -106.9(9) . . . . ?
C21 C15 C16 N2 174.2(7) . . . . ?
C21 C15 C16 C17 -9.8(11) . . . . ?
C21 C26 C25 C24 -3.8(13) . . . . ?
C21 C22 C23 C24 -0.1(13) . . . . ?
C53 C54 C55 C56 0.7(13) . . . . ?
C53 C58 C57 C56 -1.8(13) . . . . ?
C54 C53 C50 C51 133.0(8) . . . . ?
C54 C53 C50 C49 -44.0(11) . . . . ?
C54 C53 C58 C5 177.2(7) . . . . ?
C54 C53 C58 C57 1.2(12) . . . . ?
C54 C55 C56 C57 -1.2(13) . . . . ?
C9 N4 C6 C5 179.8(8) . . . . ?
C9 N4 C6 C7 0.4(9) . . . . ?
C9 C8 C7 C6 2.0(10) . . . . ?
C9 C10 C11 N3 -0.2(13) . . . . ?
C9 C10 C11 C12 174.9(8) . . . . ?
C48 C49 C50 C51 1.1(11) . . . . ?
C48 C49 C50 C53 178.2(7) . . . . ?
C48 C47 C45 C46 -139.9(9) . . . . ?
C48 C47 C45 C44 40.5(12) . . . . ?
C47 C45 C44 C43 179.8(8) . . . . ?
C76 C71 C72 C73 -0.8(13) . . . . ?
C76 C75 C74 C73 0.9(13) . . . . ?
C4 N1 C1 C20 170.6(8) . . . . ?
C4 N1 C1 C2 -1.5(9) . . . . ?
C4 C5 C58 C53 -73.6(10) . . . . ?
C4 C5 C58 C57 102.4(9) . . . . ?
C4 C5 C6 N4 1.5(13) . . . . ?
C4 C5 C6 C7 -179.2(8) . . . . ?
C60 C59 C64 C63 -2.2(13) . . . . ?
C50 C51 C52 C47 -1.0(12) . . . . ?
C50 C49 C48 C47 -0.6(12) . . . . ?
C50 C53 C54 C55 -179.0(8) . . . . ?
C50 C53 C58 C5 -4.6(12) . . . . ?
C50 C53 C58 C57 179.4(7) . . . . ?
C17 C18 C19 N2 0.8(9) . . . . ?
C17 C18 C19 C20 -176.8(8) . . . . ?
C5 C4 C3 C2 172.4(8) . . . . ?
C5 C58 C57 C56 -177.9(8) . . . . ?
C27 C26 C25 C24 177.3(8) . . . . ?
C29 C30 C31 C32 -2.7(13) . . . . ?
C29 C30 C33 C38 126.8(10) . . . . ?
C29 C30 C33 C34 -52.7(13) . . . . ?
C37 C36 C35 C34 2.3(16) . . . . ?
C37 C36 C39 C40 -2.2(16) . . . . ?
C37 C42 C41 C43 178.6(9) . . . . ?
C37 C42 C41 C40 -1.1(14) . . . . ?
C37 C38 C33 C30 -177.1(8) . . . . ?
C37 C38 C33 C34 2.4(14) . . . . ?
C30 C29 C28 C27 -1.4(13) . . . . ?
C30 C31 C32 C27 1.0(13) . . . . ?
C30 C33 C34 C35 179.0(9) . . . . ?
C66 C65 C70 C69 -0.7(13) . . . . ?
C1 N1 C4 C5 -171.9(7) . . . . ?
C1 N1 C4 C3 1.4(9) . . . . ?
C1 C20 C19 N2 3.8(13) . . . . ?
C1 C20 C19 C18 -179.0(8) . . . . ?
C1 C2 C3 C4 -0.1(9) . . . . ?
C19 N2 C16 C15 176.1(7) . . . . ?
C19 N2 C16 C17 -0.4(8) . . . . ?
C19 C20 C1 N1 4.4(14) . . . . ?
C19 C20 C1 C2 175.0(8) . . . . ?
C19 C18 C17 C16 -1.0(9) . . . . ?
C58 C53 C54 C55 -0.7(12) . . . . ?
C58 C53 C50 C51 -45.2(11) . . . . ?
C58 C53 C50 C49 137.8(8) . . . . ?
C58 C5 C6 N4 -179.6(7) . . . . ?
C58 C5 C6 C7 -0.2(12) . . . . ?
C58 C57 C56 C55 1.8(14) . . . . ?
C7 C8 C9 N4 -1.8(10) . . . . ?
C7 C8 C9 C10 172.9(8) . . . . ?
C3 C2 C1 N1 1.0(9) . . . . ?
C3 C2 C1 C20 -170.8(8) . . . . ?
C3 C4 C5 C58 0.4(12) . . . . ?
C3 C4 C5 C6 179.3(8) . . . . ?
C46 C42 C41 C43 -1.1(14) . . . . ?
C46 C42 C41 C40 179.1(9) . . . . ?
C46 C45 C44 C43 0.3(13) . . . . ?
C26 C21 C22 C23 -4.4(13) . . . . ?
C26 C27 C32 C31 -176.8(8) . . . . ?
C26 C27 C28 C29 177.0(8) . . . . ?
C67 C68 C69 C70 -1.9(15) . . . . ?
C13 C14 C15 C16 -176.0(8) . . . . ?
C13 C14 C15 C21 8.0(12) . . . . ?
C13 C12 C11 N3 -0.4(9) . . . . ?
C13 C12 C11 C10 -176.0(7) . . . . ?
C31 C30 C33 C38 -50.4(12) . . . . ?
C31 C30 C33 C34 130.1(10) . . . . ?
C22 C21 C26 C27 -175.0(8) . . . . ?
C22 C21 C26 C25 6.2(12) . . . . ?
C22 C23 C24 C25 2.6(13) . . . . ?
C70 C65 C66 C67 -1.2(12) . . . . ?
C72 C71 C76 C75 1.7(12) . . . . ?
C6 N4 C9 C8 0.8(9) . . . . ?
C6 N4 C9 C10 -173.9(8) . . . . ?
C6 C5 C58 C53 107.4(9) . . . . ?
C6 C5 C58 C57 -76.7(10) . . . . ?
C11 N3 C14 C15 -177.8(7) . . . . ?
C11 N3 C14 C13 -0.3(8) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C32 C27 C26 C21 46.3(12) . . . . ?
C32 C27 C26 C25 -134.9(9) . . . . ?
C32 C27 C28 C29 -0.4(12) . . . . ?
C36 C37 C42 C46 179.7(9) . . . . ?
C36 C37 C42 C41 0.0(14) . . . . ?
C36 C37 C38 C33 -1.9(14) . . . . ?
C36 C35 C34 C33 -1.9(16) . . . . ?
C42 C37 C36 C35 -176.4(9) . . . . ?
C42 C37 C36 C39 1.6(14) . . . . ?
C42 C37 C38 C33 173.9(9) . . . . ?
C42 C46 C45 C47 178.3(8) . . . . ?
C42 C46 C45 C44 -2.1(13) . . . . ?
C42 C41 C43 C44 -0.6(15) . . . . ?
C42 C41 C40 C39 0.6(16) . . . . ?
C45 C46 C42 C37 -177.2(9) . . . . ?
C45 C46 C42 C41 2.5(13) . . . . ?
C75 C74 C73 C72 0.0(14) . . . . ?
C23 C24 C25 C26 -0.6(14) . . . . ?
C38 C37 C36 C35 -0.4(14) . . . . ?
C38 C37 C36 C39 177.6(9) . . . . ?
C38 C37 C42 C46 4.0(15) . . . . ?
C38 C37 C42 C41 -175.7(9) . . . . ?
C38 C33 C34 C35 -0.4(14) . . . . ?
C28 C27 C26 C21 -131.0(9) . . . . ?
C28 C27 C26 C25 47.8(12) . . . . ?
C28 C27 C32 C31 0.6(12) . . . . ?
C28 C29 C30 C31 2.9(13) . . . . ?
C28 C29 C30 C33 -174.3(8) . . . . ?
C62 C63 C64 C59 0.3(14) . . . . ?
C41 C43 C44 C45 1.0(14) . . . . ?
C41 C40 C39 C36 1.1(18) . . . . ?
C61 C62 C63 C64 1.5(14) . . . . ?
C43 C41 C40 C39 -179.1(11) . . . . ?
C69 C68 C67 C66 0.0(14) . . . . ?
C63 C62 C61 C60 -1.3(14) . . . . ?
C33 C30 C31 C32 174.6(8) . . . . ?
C64 C59 C60 C61 2.4(13) . . . . ?
C35 C36 C39 C40 175.8(11) . . . . ?
C40 C41 C43 C44 179.1(9) . . . . ?
C39 C36 C35 C34 -175.6(10) . . . . ?
