#------------------------------------------------------------------------------
#$Date: 2026-05-08 00:59:01 +0200 (Fri, 08 May 2026) $
#$Revision: 305893 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/09/7720996.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_7720996
loop_
_publ_author_name
'Bera, Jitendra K.'
'Yadav, Sudhir'
'Chourasia, Vishal'
'Ranjan, Prabodh'
'De, Subhabrata'
'Saptal, Vitthal Bhimrao'
_publ_section_title
;
 Cooperative Ruthenium Catalyst for Deaminative Coupling of Primary Amines
 to Symmetrical Secondary Amines
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00770H
_journal_year                    2026
_chemical_formula_moiety         'C53 H49 N4 O P2 Ru, Cl'
_chemical_formula_sum            'C53 H49 Cl N4 O P2 Ru'
_chemical_formula_weight         956.42
_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   mixed
_audit_creation_date             2023-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.724(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1059(9)
_cell_length_b                   15.2451(7)
_cell_length_c                   21.8945(11)
_cell_measurement_reflns_used    8553
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.049
_cell_measurement_theta_min      2.233
_cell_volume                     5222.4(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0961
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41318
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8340.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0575
_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)+(0.0521P)²+4.1214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5834
_reflns_number_total             9228
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00770h2.cif
_cod_data_source_block           3
_cod_database_code               7720996
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.911
_exptl_absorpt_special_details   SADABS
_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
 H13C-C13
 0.95 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C15 \\sim C12A-C15A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.04
 C11-C15 \\sim C11-C15A
 with sigma of 0.04
 C11-C14 \\sim C11-C14A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C12A) = Uanis(C15A) = Uanis(C14A)
4. Rigid body (RIGU) restrains
 C11, C12, C14A, C15, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C12A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C12)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C31(H31), C35(H35), C1(H1), C10(H10), C3(H3), C41(H41), C37(H37),
 C7(H7), C53(H53), C45(H45), C32(H32), C19(H19), C43(H43), C34(H34), C44(H44),
 C29(H29), C22(H22), C49(H49), C25(H25), C46(H46), C21(H21), C2(H2), C6(H6),
 C33(H33), C23(H23), C27(H27), C28(H28), C20(H20), C26(H26), C51(H51), C52(H52),
  C50(H50), C38(H38), C40(H40), C39(H39)
6.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C15A(H15D,H15E,
 H15F), C14A(H14D,H14E,H14F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.67057(2) 0.33088(2) 0.29140(2) 0.02106(12) Uani 1 1 d . . . . .
P1 P 0.59112(7) 0.32538(8) 0.18600(6) 0.0243(3) Uani 1 1 d . . . . .
P2 P 0.76670(8) 0.33225(9) 0.39046(6) 0.0282(3) Uani 1 1 d . . . . .
Cl1 Cl 0.26413(8) 0.25838(10) 0.37833(7) 0.0532(4) Uani 1 1 d . . . . .
O1 O 0.7846(2) 0.4659(2) 0.25540(16) 0.0384(9) Uani 1 1 d . . . . .
N2 N 0.5724(2) 0.4130(2) 0.31787(17) 0.0229(9) Uani 1 1 d . . . . .
N1 N 0.6307(2) 0.5440(2) 0.29623(18) 0.0279(10) Uani 1 1 d . . . . .
N3 N 0.5869(2) 0.2406(2) 0.32225(17) 0.0259(9) Uani 1 1 d . . . . .
C8 C 0.5079(3) 0.3693(3) 0.3326(2) 0.0253(11) Uani 1 1 d . . . . .
C9 C 0.5164(3) 0.2744(3) 0.3350(2) 0.0245(11) Uani 1 1 d . . . . .
N4 N 0.5816(3) 0.1527(2) 0.32975(19) 0.0355(11) Uani 1 1 d . . . . .
C4 C 0.4976(3) 0.5479(3) 0.3296(2) 0.0334(13) Uani 1 1 d . . . . .
C18 C 0.6510(3) 0.3287(3) 0.1240(2) 0.0273(11) Uani 1 1 d . . . . .
C30 C 0.5191(3) 0.4189(3) 0.1661(2) 0.0281(12) Uani 1 1 d . . . . .
C5 C 0.5669(3) 0.5031(3) 0.3145(2) 0.0252(11) Uani 1 1 d . . . . .
C48 C 0.7568(3) 0.4308(4) 0.4364(2) 0.0352(13) Uani 1 1 d . . . . .
C47 C 0.9110(3) 0.3094(3) 0.3398(2) 0.0292(12) Uani 1 1 d . . . . .
H47 H 0.871855 0.289851 0.302712 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4415(3) 0.4217(3) 0.1846(2) 0.0335(12) Uani 1 1 d . . . . .
H31 H 0.422761 0.371291 0.203099 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7654(3) 0.2386(3) 0.4422(2) 0.0361(13) Uani 1 1 d . . . . .
C35 C 0.5449(3) 0.4945(3) 0.1415(2) 0.0372(13) Uani 1 1 d . . . . .
H35 H 0.597865 0.495038 0.129544 0.045 Uiso 1 1 calc R U . . .
C1 C 0.6285(3) 0.6299(3) 0.2933(2) 0.0343(12) Uani 1 1 d . . . . .
H1 H 0.673576 0.659353 0.280571 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4649(3) 0.2088(3) 0.3500(2) 0.0346(13) Uani 1 1 d . . . . .
H10 H 0.411282 0.215825 0.360396 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5257(3) 0.2281(3) 0.1618(2) 0.0281(12) Uani 1 1 d . . . . .
C17 C 0.7375(3) 0.4152(3) 0.2686(2) 0.0297(12) Uani 1 1 d . . . . .
C11 C 0.5069(3) 0.1322(3) 0.3466(2) 0.0400(14) Uani 1 1 d D . . . .
C3 C 0.4984(3) 0.6410(3) 0.3258(2) 0.0399(14) Uani 1 1 d . . . . .
H3 H 0.453685 0.674596 0.335731 0.048 Uiso 1 1 calc R U . . .
C42 C 0.8805(3) 0.3384(3) 0.3905(2) 0.0296(11) Uani 1 1 d . . . . .
C41 C 0.8334(3) 0.1810(3) 0.4574(2) 0.0430(14) Uani 1 1 d . . . . .
H41 H 0.882853 0.191443 0.441903 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6930(3) 0.2209(4) 0.4647(2) 0.0465(16) Uani 1 1 d . . . . .
H37 H 0.644428 0.258143 0.453503 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4358(3) 0.4107(3) 0.3461(2) 0.0293(12) Uani 1 1 d . . . . .
H7 H 0.391005 0.376877 0.355824 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7789(3) 0.5105(3) 0.4134(3) 0.0422(14) Uani 1 1 d . . . . .
H53 H 0.797084 0.510859 0.375163 0.051 Uiso 1 1 calc R U . . .
C45 C 1.0551(3) 0.3366(3) 0.3964(2) 0.0382(13) Uani 1 1 d . . . . .
H45 H 1.114743 0.335976 0.398461 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3915(3) 0.4973(3) 0.1762(2) 0.0386(13) Uani 1 1 d . . . . .
H32 H 0.338473 0.497769 0.188027 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7397(3) 0.3261(3) 0.1384(2) 0.0288(11) Uani 1 1 d . . . . .
H19 H 0.771088 0.322951 0.180906 0.035 Uiso 1 1 calc R U . . .
C43 C 0.9387(3) 0.3668(3) 0.4438(2) 0.0386(13) Uani 1 1 d . . . . .
H43 H 0.918760 0.387522 0.478659 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4952(3) 0.5701(3) 0.1339(3) 0.0445(15) Uani 1 1 d . . . . .
H34 H 0.514401 0.621362 0.116823 0.053 Uiso 1 1 calc R U . . .
C44 C 1.0251(3) 0.3657(4) 0.4472(3) 0.0443(14) Uani 1 1 d . . . . .
H44 H 1.064236 0.384946 0.484365 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4412(3) 0.2313(4) 0.1276(2) 0.0398(14) Uani 1 1 d . . . . .
H29 H 0.413830 0.286299 0.117141 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6504(4) 0.3328(3) 0.0144(2) 0.0444(14) Uani 1 1 d . . . . .
H22 H 0.619754 0.334025 -0.028352 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7284(3) 0.4317(4) 0.4912(3) 0.0461(15) Uani 1 1 d . . . . .
H49 H 0.711618 0.378856 0.507932 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5647(3) 0.1474(3) 0.1738(3) 0.0414(14) Uani 1 1 d . . . . .
H25 H 0.622946 0.144110 0.195987 0.050 Uiso 1 1 calc R U . . .
C46 C 0.9978(3) 0.3085(3) 0.3428(3) 0.0354(13) Uani 1 1 d . . . . .
H46 H 1.017832 0.288537 0.307846 0.042 Uiso 1 1 calc R U . . .
C21 C 0.7377(4) 0.3317(3) 0.0290(3) 0.0415(14) Uani 1 1 d . . . . .
H21 H 0.767395 0.333582 -0.003574 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5631(3) 0.6809(3) 0.3080(2) 0.0392(13) Uani 1 1 d . . . . .
H2 H 0.564716 0.742997 0.305286 0.047 Uiso 1 1 calc R U . . .
C6 C 0.4317(3) 0.4991(3) 0.3451(2) 0.0371(13) Uani 1 1 d . . . . .
H6 H 0.384250 0.528232 0.354755 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4186(4) 0.5710(3) 0.1508(2) 0.0417(14) Uani 1 1 d . . . . .
H33 H 0.384475 0.622476 0.145014 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6063(3) 0.3321(3) 0.0617(2) 0.0413(13) Uani 1 1 d . . . . .
H23 H 0.545622 0.333969 0.051328 0.050 Uiso 1 1 calc R U . . .
C27 C 0.4364(4) 0.0738(4) 0.1232(3) 0.0460(15) Uani 1 1 d . . . . .
H27 H 0.405176 0.021055 0.111926 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3967(4) 0.1541(4) 0.1086(3) 0.0482(15) Uani 1 1 d . . . . .
H28 H 0.338761 0.156444 0.085538 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7821(3) 0.3280(3) 0.0901(2) 0.0364(13) Uani 1 1 d . . . . .
H20 H 0.842843 0.326758 0.099772 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5198(4) 0.0708(3) 0.1536(3) 0.0479(15) Uani 1 1 d . . . . .
H26 H 0.548011 0.015762 0.161281 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7470(3) 0.5892(4) 0.4978(3) 0.0511(16) Uani 1 1 d . . . . .
H51 H 0.743125 0.643319 0.518491 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6547(4) 0.0987(3) 0.3276(3) 0.0538(18) Uani 1 1 d . . . . .
H16A H 0.694849 0.132542 0.309638 0.081 Uiso 1 1 calc R U . . .
H16B H 0.635663 0.046986 0.301516 0.081 Uiso 1 1 calc R U . . .
H16C H 0.683025 0.080097 0.370326 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7752(3) 0.5882(4) 0.4439(3) 0.0477(15) Uani 1 1 d . . . . .
H52 H 0.792126 0.641160 0.427494 0.057 Uiso 1 1 calc R U . . .
C50 C 0.7246(3) 0.5135(4) 0.5221(3) 0.0485(16) Uani 1 1 d . . . . .
H50 H 0.706186 0.514950 0.560186 0.058 Uiso 1 1 calc R U . . .
C38 C 0.6919(4) 0.1497(4) 0.5031(3) 0.0617(19) Uani 1 1 d . . . . .
H38 H 0.643232 0.139383 0.519588 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4831(6) 0.0388(4) 0.3621(4) 0.053(2) Uani 0.842(11) 1 d D . P A 1
C40 C 0.8307(4) 0.1085(4) 0.4946(3) 0.0554(17) Uani 1 1 d . . . . .
H40 H 0.877783 0.069227 0.503907 0.066 Uiso 1 1 calc R U . . .
C39 C 0.7607(4) 0.0929(4) 0.5181(3) 0.0649(19) Uani 1 1 d . . . . .
H39 H 0.759283 0.043603 0.544382 0.078 Uiso 1 1 calc R U . . .
H H 0.721(2) 0.263(2) 0.2747(17) 0.024(11) Uiso 1 1 d . . . . .
C13 C 0.3964(5) 0.0440(5) 0.3784(4) 0.071(2) Uani 1 1 d D . . . .
C15 C 0.4808(6) -0.0237(5) 0.3076(4) 0.067(3) Uani 0.842(11) 1 d D . P A 1
H15A H 0.453951 -0.079035 0.315238 0.101 Uiso 0.842(11) 1 calc R U P A 1
H15B H 0.539246 -0.035195 0.303752 0.101 Uiso 0.842(11) 1 calc R U P A 1
H15C H 0.447756 0.002742 0.268542 0.101 Uiso 0.842(11) 1 calc R U P A 1
C14 C 0.5485(6) 0.0033(5) 0.4230(5) 0.079(3) Uani 0.842(11) 1 d D . P A 1
H14A H 0.552142 0.045091 0.457535 0.118 Uiso 0.842(11) 1 calc R U P A 1
H14B H 0.605055 -0.003465 0.414141 0.118 Uiso 0.842(11) 1 calc R U P A 1
H14C H 0.528871 -0.053592 0.434911 0.118 Uiso 0.842(11) 1 calc R U P A 1
C12A C 0.460(2) 0.0423(14) 0.3369(16) 0.0400(14) Uani 0.158(11) 1 d D . P A 2
C15A C 0.425(2) 0.006(2) 0.2729(14) 0.0400(14) Uani 0.158(11) 1 d D . P A 2
H15D H 0.417487 -0.057437 0.275757 0.060 Uiso 0.158(11) 1 calc R U P A 2
H15E H 0.464947 0.018261 0.246436 0.060 Uiso 0.158(11) 1 calc R U P A 2
H15F H 0.369812 0.033552 0.254476 0.060 Uiso 0.158(11) 1 calc R U P A 2
C14A C 0.524(2) -0.0232(19) 0.3815(18) 0.0400(14) Uani 0.158(11) 1 d D . P A 2
H14D H 0.491839 -0.061283 0.403646 0.060 Uiso 0.158(11) 1 calc R U P A 2
H14E H 0.566119 0.010603 0.412193 0.060 Uiso 0.158(11) 1 calc R U P A 2
H14F H 0.553515 -0.059153 0.356120 0.060 Uiso 0.158(11) 1 calc R U P A 2
H13A H 0.395(3) 0.083(3) 0.417(2) 0.058(17) Uiso 1 1 d . . . . .
H13B H 0.382(4) -0.016(4) 0.390(3) 0.10(2) Uiso 1 1 d . . . . .
H13C H 0.358(4) 0.052(5) 0.3355(17) 0.11(3) Uiso 1 1 d 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'
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'
Ru Ru -1.2594 0.8363 '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
P1 Ru1 H 86.2(15) . . ?
P2 Ru1 P1 171.81(4) . . ?
P2 Ru1 H 87.2(15) . . ?
N2 Ru1 P1 91.19(10) . . ?
N2 Ru1 P2 96.28(10) . . ?
N2 Ru1 H 167.4(14) . . ?
N3 Ru1 P1 92.85(10) . . ?
N3 Ru1 P2 92.33(10) . . ?
N3 Ru1 N2 74.78(13) . . ?
N3 Ru1 H 93.0(14) . . ?
C17 Ru1 P1 88.61(15) . . ?
C17 Ru1 P2 86.78(15) . . ?
C17 Ru1 N2 100.35(17) . . ?
C17 Ru1 N3 174.94(17) . . ?
C17 Ru1 H 91.9(14) . . ?
C18 P1 Ru1 117.55(16) . . ?
C30 P1 Ru1 111.85(15) . . ?
C30 P1 C18 102.5(2) . . ?
C24 P1 Ru1 117.05(16) . . ?
C24 P1 C18 100.1(2) . . ?
C24 P1 C30 106.0(2) . . ?
C48 P2 Ru1 112.95(16) . . ?
C36 P2 Ru1 117.66(18) . . ?
C36 P2 C48 106.5(2) . . ?
C36 P2 C42 101.4(2) . . ?
C42 P2 Ru1 116.12(16) . . ?
C42 P2 C48 100.1(2) . . ?
C8 N2 Ru1 115.3(3) . . ?
C8 N2 C5 117.9(4) . . ?
C5 N2 Ru1 126.5(3) . . ?
C1 N1 C5 117.7(4) . . ?
C9 N3 Ru1 116.6(3) . . ?
C9 N3 N4 105.9(3) . . ?
N4 N3 Ru1 137.3(3) . . ?
N2 C8 C9 115.7(4) . . ?
N2 C8 C7 123.5(4) . . ?
C7 C8 C9 120.8(4) . . ?
N3 C9 C8 117.0(4) . . ?
N3 C9 C10 110.9(4) . . ?
C10 C9 C8 132.1(4) . . ?
N3 N4 C11 110.0(4) . . ?
N3 N4 C16 119.0(4) . . ?
C11 N4 C16 130.5(4) . . ?
C5 C4 C3 116.7(5) . . ?
C6 C4 C5 119.1(4) . . ?
C6 C4 C3 124.1(4) . . ?
C19 C18 P1 121.4(4) . . ?
C23 C18 P1 119.1(4) . . ?
C23 C18 C19 119.4(4) . . ?
C31 C30 P1 120.9(4) . . ?
C35 C30 P1 120.9(4) . . ?
C35 C30 C31 117.4(4) . . ?
N2 C5 C4 120.9(4) . . ?
N1 C5 N2 115.8(4) . . ?
N1 C5 C4 123.3(4) . . ?
C53 C48 P2 116.9(4) . . ?
C49 C48 P2 125.0(4) . . ?
C49 C48 C53 118.1(5) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C42 120.6(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C41 C36 P2 121.4(4) . . ?
C41 C36 C37 118.3(5) . . ?
C37 C36 P2 120.2(4) . . ?
C30 C35 H35 119.3 . . ?
C30 C35 C34 121.5(5) . . ?
C34 C35 H35 119.3 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.7(5) . . ?
C2 C1 H1 118.2 . . ?
C9 C10 H10 127.1 . . ?
C11 C10 C9 105.8(4) . . ?
C11 C10 H10 127.1 . . ?
C29 C24 P1 123.6(4) . . ?
C25 C24 P1 117.7(4) . . ?
C25 C24 C29 118.5(5) . . ?
O1 C17 Ru1 175.8(4) . . ?
N4 C11 C12 123.5(5) . . ?
N4 C11 C12A 126.3(15) . . ?
C10 C11 N4 107.3(4) . . ?
C10 C11 C12 129.1(5) . . ?
C10 C11 C12A 122.1(14) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C47 C42 P2 121.8(4) . . ?
C43 C42 P2 119.6(4) . . ?
C43 C42 C47 118.5(4) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(5) . . ?
C40 C41 H41 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C48 C53 H53 118.9 . . ?
C52 C53 C48 122.2(5) . . ?
C52 C53 H53 118.9 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.5 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C33 C34 H34 119.8 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H44 120.0 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(5) . . ?
C23 C22 H22 119.8 . . ?
C48 C49 H49 120.7 . . ?
C48 C49 C50 118.7(5) . . ?
C50 C49 H49 120.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.3(5) . . ?
C45 C46 H46 119.8 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C4 C6 H6 120.1 . . ?
C7 C6 C4 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C18 C23 C22 119.8(5) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(6) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C53 C52 H52 120.1 . . ?
C51 C52 C53 119.7(6) . . ?
C51 C52 H52 120.1 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.6 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(5) . . ?
C39 C38 H38 119.6 . . ?
C11 C12 C14 110.6(6) . . ?
C13 C12 C11 107.1(6) . . ?
C13 C12 C14 106.6(6) . . ?
C15 C12 C11 111.6(5) . . ?
C15 C12 C13 111.3(7) . . ?
C15 C12 C14 109.5(6) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(5) . . ?
C40 C39 H39 120.4 . . ?
C12 C13 H13A 115(3) . . ?
C12 C13 H13B 107(4) . . ?
C12 C13 H13C 100(4) . . ?
C12A C13 H13A 130(3) . . ?
C12A C13 H13B 112(4) . . ?
C12A C13 H13C 78(4) . . ?
H13A C13 H13B 105(4) . . ?
H13A C13 H13C 125(5) . . ?
H13B C13 H13C 103(5) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A C14A 104.2(18) . . ?
C13 C12A C11 106.1(18) . . ?
C13 C12A C14A 94(2) . . ?
C15A C12A C11 121(2) . . ?
C15A C12A C13 114(2) . . ?
C15A C12A C14A 113(2) . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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 2.3598(13) . ?
Ru1 P2 2.3469(13) . ?
Ru1 N2 2.200(3) . ?
Ru1 N3 2.144(4) . ?
Ru1 C17 1.823(5) . ?
Ru1 H 1.42(4) . ?
P1 C18 1.844(4) . ?
P1 C30 1.824(5) . ?
P1 C24 1.824(5) . ?
P2 C48 1.836(5) . ?
P2 C36 1.827(5) . ?
P2 C42 1.835(5) . ?
O1 C17 1.165(5) . ?
N2 C8 1.336(5) . ?
N2 C5 1.377(5) . ?
N1 C5 1.342(5) . ?
N1 C1 1.311(6) . ?
N3 C9 1.335(5) . ?
N3 N4 1.355(5) . ?
C8 C9 1.453(6) . ?
C8 C7 1.415(6) . ?
C9 C10 1.388(6) . ?
N4 C11 1.376(6) . ?
N4 C16 1.445(6) . ?
C4 C5 1.413(6) . ?
C4 C3 1.423(6) . ?
C4 C6 1.402(7) . ?
C18 C19 1.389(6) . ?
C18 C23 1.383(6) . ?
C30 C31 1.404(6) . ?
C30 C35 1.377(6) . ?
C48 C53 1.393(7) . ?
C48 C49 1.381(7) . ?
C47 H47 0.9500 . ?
C47 C42 1.387(6) . ?
C47 C46 1.384(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(6) . ?
C36 C41 1.382(6) . ?
C36 C37 1.395(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.391(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(6) . ?
C24 C29 1.390(6) . ?
C24 C25 1.378(6) . ?
C11 C12 1.535(7) . ?
C11 C12A 1.556(18) . ?
C3 H3 0.9500 . ?
C3 C2 1.341(7) . ?
C42 C43 1.383(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.379(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.350(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.368(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.387(7) . ?
C45 C46 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.369(7) . ?
C44 H44 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.389(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.365(7) . ?
C22 C23 1.387(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.428(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(7) . ?
C46 H46 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.359(7) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(7) . ?
C27 C26 1.351(7) . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C26 H26 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.361(7) . ?
C51 C50 1.355(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C52 H52 0.9500 . ?
C50 H50 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.383(7) . ?
C12 C13 1.522(10) . ?
C12 C15 1.522(9) . ?
C12 C14 1.585(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.367(7) . ?
C39 H39 0.9500 . ?
C13 C12A 1.52(4) . ?
C13 H13A 1.05(5) . ?
C13 H13B 0.99(6) . ?
C13 H13C 1.00(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A C15A 1.485(19) . ?
C12A C14A 1.59(2) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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 C18 C19 6.1(4) . . . . ?
Ru1 P1 C18 C23 -175.3(3) . . . . ?
Ru1 P1 C30 C31 -78.4(4) . . . . ?
Ru1 P1 C30 C35 91.2(4) . . . . ?
Ru1 P1 C24 C29 133.3(4) . . . . ?
Ru1 P1 C24 C25 -52.3(4) . . . . ?
Ru1 P2 C48 C53 -66.0(4) . . . . ?
Ru1 P2 C48 C49 113.2(4) . . . . ?
Ru1 P2 C36 C41 112.2(4) . . . . ?
Ru1 P2 C36 C37 -64.2(5) . . . . ?
Ru1 P2 C42 C47 -24.9(5) . . . . ?
Ru1 P2 C42 C43 159.7(4) . . . . ?
Ru1 N2 C8 C9 5.8(5) . . . . ?
Ru1 N2 C8 C7 -175.1(4) . . . . ?
Ru1 N2 C5 N1 -3.6(6) . . . . ?
Ru1 N2 C5 C4 176.3(3) . . . . ?
Ru1 N3 C9 C8 -5.9(5) . . . . ?
Ru1 N3 C9 C10 175.7(3) . . . . ?
Ru1 N3 N4 C11 -174.6(4) . . . . ?
Ru1 N3 N4 C16 13.2(7) . . . . ?
P1 C18 C19 C20 179.5(3) . . . . ?
P1 C18 C23 C22 -178.6(4) . . . . ?
P1 C30 C31 C32 172.1(4) . . . . ?
P1 C30 C35 C34 -171.4(4) . . . . ?
P1 C24 C29 C28 177.2(4) . . . . ?
P1 C24 C25 C26 -176.5(4) . . . . ?
P2 C48 C53 C52 -179.2(4) . . . . ?
P2 C48 C49 C50 179.6(4) . . . . ?
P2 C36 C41 C40 -177.5(5) . . . . ?
P2 C36 C37 C38 179.3(5) . . . . ?
P2 C42 C43 C44 174.9(4) . . . . ?
N2 C8 C9 N3 -0.1(6) . . . . ?
N2 C8 C9 C10 178.0(5) . . . . ?
N2 C8 C7 C6 -0.9(7) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
N3 C9 C10 C11 0.6(6) . . . . ?
N3 N4 C11 C10 -0.3(6) . . . . ?
N3 N4 C11 C12 -176.7(6) . . . . ?
N3 N4 C11 C12A 156.5(15) . . . . ?
C8 N2 C5 N1 -176.5(4) . . . . ?
C8 N2 C5 C4 3.4(6) . . . . ?
C8 C9 C10 C11 -177.6(5) . . . . ?
C8 C7 C6 C4 1.1(7) . . . . ?
C9 N3 N4 C11 0.6(5) . . . . ?
C9 N3 N4 C16 -171.6(4) . . . . ?
C9 C8 C7 C6 178.2(4) . . . . ?
C9 C10 C11 N4 -0.2(6) . . . . ?
C9 C10 C11 C12 176.0(6) . . . . ?
C9 C10 C11 C12A -158.2(15) . . . . ?
N4 N3 C9 C8 177.7(4) . . . . ?
N4 N3 C9 C10 -0.7(5) . . . . ?
N4 C11 C12 C13 179.9(6) . . . . ?
N4 C11 C12 C15 -58.0(9) . . . . ?
N4 C11 C12 C14 64.2(8) . . . . ?
N4 C11 C12A C13 164.7(10) . . . . ?
N4 C11 C12A C15A -63(3) . . . . ?
N4 C11 C12A C14A 66(2) . . . . ?
C4 C3 C2 C1 0.2(8) . . . . ?
C18 P1 C30 C31 154.8(4) . . . . ?
C18 P1 C30 C35 -35.6(4) . . . . ?
C18 P1 C24 C29 -98.4(4) . . . . ?
C18 P1 C24 C25 75.9(4) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C30 P1 C18 C19 129.1(4) . . . . ?
C30 P1 C18 C23 -52.3(4) . . . . ?
C30 P1 C24 C29 7.8(5) . . . . ?
C30 P1 C24 C25 -177.8(4) . . . . ?
C30 C31 C32 C33 -1.4(7) . . . . ?
C30 C35 C34 C33 0.0(8) . . . . ?
C5 N2 C8 C9 179.5(4) . . . . ?
C5 N2 C8 C7 -1.4(7) . . . . ?
C5 N1 C1 C2 -0.3(7) . . . . ?
C5 C4 C3 C2 0.6(7) . . . . ?
C5 C4 C6 C7 0.8(7) . . . . ?
C48 P2 C36 C41 -119.8(5) . . . . ?
C48 P2 C36 C37 63.7(5) . . . . ?
C48 P2 C42 C47 -146.8(4) . . . . ?
C48 P2 C42 C43 37.8(5) . . . . ?
C48 C53 C52 C51 -1.7(8) . . . . ?
C48 C49 C50 C51 1.2(8) . . . . ?
C47 C42 C43 C44 -0.7(8) . . . . ?
C31 C30 C35 C34 -1.5(7) . . . . ?
C31 C32 C33 C34 -0.1(8) . . . . ?
C36 P2 C48 C53 163.4(4) . . . . ?
C36 P2 C48 C49 -17.5(5) . . . . ?
C36 P2 C42 C47 103.9(4) . . . . ?
C36 P2 C42 C43 -71.5(4) . . . . ?
C36 C41 C40 C39 -1.0(9) . . . . ?
C36 C37 C38 C39 -2.4(10) . . . . ?
C35 C30 C31 C32 2.2(7) . . . . ?
C35 C34 C33 C32 0.8(8) . . . . ?
C1 N1 C5 N2 -179.1(4) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C10 C11 C12 C13 4.3(11) . . . . ?
C10 C11 C12 C15 126.4(7) . . . . ?
C10 C11 C12 C14 -111.5(8) . . . . ?
C10 C11 C12A C13 -42(2) . . . . ?
C10 C11 C12A C15A 91(3) . . . . ?
C10 C11 C12A C14A -140.4(18) . . . . ?
C24 P1 C18 C19 -121.8(4) . . . . ?
C24 P1 C18 C23 56.8(4) . . . . ?
C24 P1 C30 C31 50.3(4) . . . . ?
C24 P1 C30 C35 -140.1(4) . . . . ?
C24 C29 C28 C27 -0.6(8) . . . . ?
C24 C25 C26 C27 -1.6(9) . . . . ?
C3 C4 C5 N2 178.9(4) . . . . ?
C3 C4 C5 N1 -1.2(7) . . . . ?
C3 C4 C6 C7 178.6(5) . . . . ?
C42 P2 C48 C53 58.1(4) . . . . ?
C42 P2 C48 C49 -122.7(4) . . . . ?
C42 P2 C36 C41 -15.6(5) . . . . ?
C42 P2 C36 C37 167.9(4) . . . . ?
C42 C47 C46 C45 0.0(7) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C41 C36 C37 C38 2.7(8) . . . . ?
C41 C40 C39 C38 1.2(10) . . . . ?
C37 C36 C41 C40 -1.0(8) . . . . ?
C37 C38 C39 C40 0.5(10) . . . . ?
C7 C8 C9 N3 -179.3(4) . . . . ?
C7 C8 C9 C10 -1.2(8) . . . . ?
C53 C48 C49 C50 -1.3(7) . . . . ?
C19 C18 C23 C22 0.0(7) . . . . ?
C44 C45 C46 C47 -0.1(7) . . . . ?
C29 C24 C25 C26 -1.9(8) . . . . ?
C22 C21 C20 C19 -0.6(8) . . . . ?
C49 C48 C53 C52 1.6(8) . . . . ?
C25 C24 C29 C28 2.9(7) . . . . ?
C46 C47 C42 P2 -175.1(4) . . . . ?
C46 C47 C42 C43 0.4(7) . . . . ?
C46 C45 C44 C43 -0.3(8) . . . . ?
C21 C22 C23 C18 -1.2(8) . . . . ?
C6 C4 C5 N2 -3.2(7) . . . . ?
C6 C4 C5 N1 176.7(4) . . . . ?
C6 C4 C3 C2 -177.2(5) . . . . ?
C23 C18 C19 C20 0.8(7) . . . . ?
C23 C22 C21 C20 1.5(8) . . . . ?
C28 C27 C26 C25 4.0(9) . . . . ?
C26 C27 C28 C29 -2.9(8) . . . . ?
C16 N4 C11 C10 170.7(5) . . . . ?
C16 N4 C11 C12 -5.7(10) . . . . ?
C16 N4 C11 C12A -32.5(17) . . . . ?
C52 C51 C50 C49 -1.2(8) . . . . ?
C50 C51 C52 C53 1.5(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.755 -0.051 -0.755 923.5 318.7 '4 DCM'
