#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:09:47 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/79/4517998.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_4517998
loop_
_publ_author_name
'Martinez, Jorge L.'
'Lutz, Sean A.'
'Beagan, Daniel M.'
'Gao, Xinfeng'
'Pink, Maren'
'Chen, Chun-Hsing'
'Carta, Veronica'
'Moënne-Loccoz, Pierre'
'Smith, Jeremy M.'
_publ_section_title
;
 Stabilization of the Dinitrogen Analogue, Phosphorus Nitride.
;
_journal_issue                   9
_journal_name_full               'ACS central science'
_journal_page_first              1572
_journal_page_last               1577
_journal_paper_doi               10.1021/acscentsci.0c00944
_journal_volume                  6
_journal_year                    2020
_chemical_formula_moiety         'C49 H72 Mo N5 P4 Rh Si3'
_chemical_formula_sum            'C49 H72 Mo N5 P4 Rh Si3'
_chemical_formula_weight         1138.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-05-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.942(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3056(15)
_cell_length_b                   19.7149(15)
_cell_length_c                   13.1491(8)
_cell_measurement_reflns_used    6053
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.63
_cell_volume                     6275.3(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX II v2014.11-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 83.33
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'0.50 degree frames measured for 20 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_min         1.332
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0628 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8362.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_recrystallization_method
'vapor diffusion of pentane into a THF solution'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0618
_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)+(0.0844P)²+66.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4169
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            oc0c00944_si_002.cif
_cod_data_source_block           19066mp_sq
_cod_depositor_comments
'Adding full bibliography for 4517996--4518010.cif.'
_cod_database_code               4517998
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.757
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H24A,H24B} of C24, {H29C,H29D} of C29A, {H29A,H29B} of
  C29, {H23A,H23B} of C23, {H8A,H8B} of C8, {H7A,H7B} of C7, All C(H,H,H,H)
  groups
 At 1.5 times of:
  All C(H,H,H) groups, {H22A,H22B} of C22
2. Restrained distances
 N4-C29A \\sim N4-C29
 with sigma of 0.02
 C28-C29A \\sim C28-C29
 with sigma of 0.02
 P1-N1 \\sim N2-P2
 with sigma of 0.02
3. Rigid bond restraints
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(P2) = Uanis(N1)
Uanis(P1) = Uanis(N2)
Uanis(C29A) = Uanis(C29)
5. Others
 Sof(P2)=Sof(N2)=0.5*(1-FVAR(2))
 Sof(P1)=Sof(N1)=0.5*FVAR(2)
 Fixed Sof: C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H28C(0.5) H28D(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C29A(0.5)
 H29C(0.5) H29D(0.5)
6.a Riding coordinates:
 C22(H22A,H22B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C23(H23A,H23B), C24(H24A,H24B), C28(H28C,H28D),
 C28(H28A,H28B), C29(H29A,H29B), C29A(H29C,H29D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Rh1 Rh 0.76027(3) 0.500000 0.17289(5) 0.0343(2) Uani 1 2 d S T P . .
Mo1 Mo 0.65328(3) 0.500000 0.49866(5) 0.0285(2) Uani 1 2 d S T P . .
P2 P 0.727(2) 0.500000 0.307(4) 0.0330(19) Uani 0.058(7) 2 d DS T P A 2
P1 P 0.68314(10) 0.500000 0.35819(18) 0.0270(7) Uani 0.942(7) 2 d DS T P A 1
P3 P 0.82285(11) 0.500000 0.0881(2) 0.0491(8) Uani 1 2 d S T P A .
P4 P 0.75489(8) 0.38740(10) 0.13143(13) 0.0418(5) Uani 1 1 d . . . . .
Si1 Si 0.79231(11) 0.500000 0.5937(2) 0.0386(6) Uani 1 2 d S T P . .
Si2 Si 0.59242(8) 0.63738(11) 0.36241(14) 0.0397(5) Uani 1 1 d . . . . .
N2 N 0.711(6) 0.500000 0.410(7) 0.0270(7) Uani 0.058(7) 2 d DS T P A 2
N1 N 0.7040(4) 0.500000 0.2603(7) 0.0330(19) Uani 0.942(7) 2 d DS T P A 1
N3 N 0.7269(3) 0.500000 0.6131(5) 0.0336(17) Uani 1 2 d S T P A .
N4 N 0.6255(3) 0.500000 0.6449(5) 0.0273(15) Uani 1 2 d DS T P A .
N5 N 0.6081(2) 0.5862(3) 0.4755(4) 0.0354(13) Uani 1 1 d . . . . .
C1 C 0.8944(6) 0.5245(7) 0.1687(10) 0.044(4) Uani 0.5 1 d . U P A -1
C2 C 0.9393(6) 0.5259(8) 0.1258(14) 0.059(4) Uani 0.5 1 d . U P A -1
H2 H 0.933591 0.515630 0.052770 0.070 Uiso 0.5 1 calc R U P A -1
C3 C 0.9909(7) 0.5420(11) 0.1888(17) 0.078(5) Uani 0.5 1 d . U P A -1
H3 H 1.020794 0.541298 0.158880 0.094 Uiso 0.5 1 calc R U P A -1
C4 C 1.0009(9) 0.5590(14) 0.2934(18) 0.093(6) Uani 0.5 1 d . U P A -1
H4 H 1.037567 0.568880 0.335254 0.111 Uiso 0.5 1 calc R U P A -1
C5 C 0.9568(7) 0.5619(14) 0.3401(15) 0.094(6) Uani 0.5 1 d . U P A -1
H5 H 0.962506 0.578442 0.410306 0.113 Uiso 0.5 1 calc R U P A -1
C6 C 0.9031(7) 0.5389(11) 0.2767(12) 0.069(5) Uani 0.5 1 d . U P A -1
H6 H 0.873928 0.533614 0.308015 0.083 Uiso 0.5 1 calc R U P A -1
C7 C 0.8188(4) 0.4261(5) 0.0034(6) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.788016 0.430983 -0.062816 0.070 Uiso 1 1 calc R U . A .
H7B H 0.853669 0.420394 -0.015518 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8091(4) 0.3656(5) 0.0677(7) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.843764 0.353743 0.122867 0.075 Uiso 1 1 calc R U . . .
H8B H 0.797266 0.325907 0.020503 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6906(3) 0.3697(3) 0.0295(5) 0.0384(16) Uani 1 1 d . . . . .
C10 C 0.6845(4) 0.3282(4) -0.0582(6) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.716551 0.308179 -0.069004 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6344(5) 0.3147(4) -0.1300(6) 0.066(3) Uani 1 1 d . . . . .
H11 H 0.632114 0.285307 -0.188396 0.079 Uiso 1 1 calc R U . . .
C12 C 0.5876(4) 0.3438(5) -0.1170(7) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.552805 0.334836 -0.167085 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5907(3) 0.3863(5) -0.0311(7) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.558215 0.406052 -0.021715 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6421(3) 0.3997(4) 0.0409(6) 0.0486(18) Uani 1 1 d . . . . .
H14 H 0.644454 0.429555 0.098802 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7622(3) 0.3129(4) 0.2197(5) 0.0468(19) Uani 1 1 d . . . . .
C16 C 0.7299(4) 0.2567(4) 0.1968(6) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.699503 0.255751 0.134046 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7406(4) 0.2002(5) 0.2642(7) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.718075 0.160975 0.245977 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7835(4) 0.2013(5) 0.3563(6) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.790376 0.163271 0.402653 0.079 Uiso 1 1 calc R U . . .
C19 C 0.8170(4) 0.2590(5) 0.3815(7) 0.070(3) Uani 1 1 d . . . . .
H19 H 0.846990 0.260185 0.444934 0.084 Uiso 1 1 calc R U . . .
C20 C 0.8065(4) 0.3137(5) 0.3145(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.829295 0.352725 0.331972 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8053(4) 0.4229(5) 0.5218(7) 0.062(2) Uani 1 1 d . . . . .
H21A H 0.806987 0.382842 0.566706 0.094 Uiso 1 1 calc R U . . .
H21B H 0.840508 0.428002 0.505383 0.094 Uiso 1 1 calc R U . . .
H21C H 0.775355 0.417474 0.455558 0.094 Uiso 1 1 calc R U . . .
C22 C 0.8467(4) 0.500000 0.7269(9) 0.063(4) Uani 1 2 d S T P A .
H22A H 0.882812 0.500000 0.717219 0.094 Uiso 1 2 d R U P . .
H22B H 0.842272 0.539760 0.765839 0.094 Uiso 1 1 d R U . . .
C23 C 0.7246(4) 0.500000 0.7245(7) 0.034(2) Uani 1 2 d S T P . .
H23A H 0.755793 0.473090 0.769128 0.041 Uiso 0.5 1 calc R U P A -1
H23B H 0.728476 0.547070 0.751870 0.041 Uiso 0.5 1 calc R U P A -1
C24 C 0.6722(5) 0.4713(7) 0.7323(10) 0.037(3) Uani 0.5 1 d . . P A -1
H24A H 0.667183 0.482682 0.802247 0.045 Uiso 0.5 1 calc R U P A -1
H24B H 0.672852 0.421273 0.725993 0.045 Uiso 0.5 1 calc R U P A -1
C25 C 0.6545(3) 0.6785(4) 0.3404(6) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.669954 0.711150 0.397551 0.080 Uiso 1 1 calc R U . . .
H25B H 0.643897 0.702195 0.271892 0.080 Uiso 1 1 calc R U . . .
H25C H 0.682196 0.643861 0.340181 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5552(3) 0.5908(5) 0.2377(6) 0.061(2) Uani 1 1 d . . . . .
H26A H 0.579688 0.556341 0.222304 0.091 Uiso 1 1 calc R U . . .
H26B H 0.544167 0.622909 0.178409 0.091 Uiso 1 1 calc R U . . .
H26C H 0.522246 0.568798 0.247366 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5439(3) 0.7072(5) 0.3743(7) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.508289 0.687605 0.374117 0.087 Uiso 1 1 calc R U . . .
H27B H 0.538474 0.738390 0.314060 0.087 Uiso 1 1 calc R U . . .
H27C H 0.559668 0.731994 0.440829 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5832(3) 0.6045(4) 0.5593(5) 0.0387(16) Uani 1 1 d D . . . .
H28C H 0.543787 0.590880 0.537182 0.046 Uiso 0.5 1 calc R U P B 1
H28D H 0.584827 0.654300 0.569049 0.046 Uiso 0.5 1 calc R U P B 1
H28A H 0.546966 0.626373 0.526682 0.046 Uiso 0.5 1 calc R U P C -2
H28B H 0.607187 0.637728 0.607764 0.046 Uiso 0.5 1 calc R U P C -2
C29 C 0.6122(6) 0.5707(6) 0.6633(9) 0.036(2) Uani 0.5 1 d D . P A 1
H29A H 0.646623 0.595622 0.698570 0.044 Uiso 0.5 1 calc R U P A 1
H29B H 0.588193 0.571789 0.710745 0.044 Uiso 0.5 1 calc R U P A 1
C29A C 0.5751(5) 0.5442(6) 0.6220(10) 0.036(2) Uani 0.5 1 d D . P A -2
H29C H 0.542270 0.518275 0.581148 0.044 Uiso 0.5 1 calc R U P A -2
H29D H 0.568977 0.559180 0.689468 0.044 Uiso 0.5 1 calc R U P A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
P2 Rh1 P3 158.0(15) . . ?
P2 Rh1 P4 100.6(2) . . ?
P3 Rh1 P4 83.10(5) . . ?
P3 Rh1 P4 83.10(5) . 6_565 ?
P4 Rh1 P4 153.54(9) . 6_565 ?
N1 Rh1 P3 177.2(3) . . ?
N1 Rh1 P4 97.45(7) . 6_565 ?
N1 Rh1 P4 97.45(7) . . ?
P1 Mo1 N4 178.29(18) . . ?
N2 Mo1 N4 156(4) . . ?
N3 Mo1 P1 99.1(2) . . ?
N3 Mo1 N2 77(4) . . ?
N3 Mo1 N4 79.2(3) . . ?
N5 Mo1 P1 101.04(14) . . ?
N5 Mo1 P1 101.04(14) 6_565 . ?
N5 Mo1 N2 111.5(16) . . ?
N5 Mo1 N2 111.5(16) 6_565 . ?
N5 Mo1 N3 118.01(17) . . ?
N5 Mo1 N3 118.01(17) 6_565 . ?
N5 Mo1 N4 79.84(16) . . ?
N5 Mo1 N4 79.85(16) 6_565 . ?
N5 Mo1 N5 114.5(3) 6_565 . ?
N2 P2 Rh1 173(6) . . ?
N1 P1 Mo1 179.9(4) . . ?
C1 P3 Rh1 115.8(4) . . ?
C7 P3 Rh1 113.1(3) . . ?
C7 P3 Rh1 113.1(3) 6_565 . ?
C7 P3 C1 90.7(5) 6_565 . ?
C7 P3 C1 115.1(5) . . ?
C7 P3 C7 106.5(5) 6_565 . ?
C8 P4 Rh1 109.4(3) . . ?
C9 P4 Rh1 110.0(2) . . ?
C9 P4 C8 104.1(4) . . ?
C9 P4 C15 102.4(4) . . ?
C15 P4 Rh1 129.5(3) . . ?
C15 P4 C8 98.5(3) . . ?
N3 Si1 C21 112.8(3) . 6_565 ?
N3 Si1 C21 112.8(3) . . ?
N3 Si1 C22 109.3(4) . . ?
C21 Si1 C21 108.8(6) 6_565 . ?
C21 Si1 C22 106.4(3) 6_565 . ?
C21 Si1 C22 106.4(3) . . ?
N5 Si2 C25 113.0(3) . . ?
N5 Si2 C26 113.2(3) . . ?
N5 Si2 C27 110.2(3) . . ?
C25 Si2 C26 108.0(4) . . ?
C25 Si2 C27 107.1(4) . . ?
C26 Si2 C27 104.9(4) . . ?
P2 N2 Mo1 154(9) . . ?
P1 N1 Rh1 158.3(7) . . ?
Si1 N3 Mo1 126.7(4) . . ?
C23 N3 Mo1 116.1(6) . . ?
C23 N3 Si1 117.2(6) . . ?
C24 N4 Mo1 106.5(6) . . ?
C29 N4 Mo1 106.6(5) 6_565 . ?
C29 N4 Mo1 106.6(5) . . ?
C29 N4 C24 113.5(8) . . ?
C29 N4 C24 71.5(7) 6_565 . ?
C29 N4 C29 142.9(11) . 6_565 ?
C29A N4 Mo1 106.8(5) . . ?
Si2 N5 Mo1 126.4(3) . . ?
C28 N5 Mo1 116.2(4) . . ?
C28 N5 Si2 117.2(4) . . ?
C2 C1 P3 122.5(11) . . ?
C6 C1 P3 117.7(11) . . ?
C6 C1 C2 119.7(14) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(18) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(18) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 119.4(16) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
P3 C7 H7A 110.5 . . ?
P3 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 P3 106.0(5) . . ?
C8 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
P4 C8 H8A 109.8 . . ?
P4 C8 H8B 109.8 . . ?
C7 C8 P4 109.3(5) . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 P4 126.0(6) . . ?
C10 C9 C14 116.5(7) . . ?
C14 C9 P4 117.5(5) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.1(8) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(8) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(7) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 P4 124.4(6) . . ?
C16 C15 C20 118.4(7) . . ?
C20 C15 P4 117.1(7) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(9) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(8) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 110.0 . . ?
Si1 C22 H22B 109.21(18) . 6_565 ?
Si1 C22 H22B 109.2 . . ?
H22A C22 H22B 109.5 . 6_565 ?
H22A C22 H22B 109.5 . . ?
H22B C22 H22B 109.5 . 6_565 ?
N3 C23 H23A 109.3 . . ?
N3 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 N3 111.4(8) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N4 C24 H24A 109.9 . . ?
N4 C24 H24B 109.9 . . ?
C23 C24 N4 109.0(9) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 H28C 109.3 . . ?
N5 C28 H28D 109.3 . . ?
N5 C28 H28A 109.2 . . ?
N5 C28 H28B 109.2 . . ?
N5 C28 C29 111.8(7) . . ?
N5 C28 C29A 112.1(7) . . ?
H28C C28 H28D 107.9 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28C 109.3 . . ?
C29 C28 H28D 109.3 . . ?
C29A C28 H28A 109.2 . . ?
C29A C28 H28B 109.2 . . ?
N4 C29 C28 110.1(8) . . ?
N4 C29 H29A 109.6 . . ?
N4 C29 H29B 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N4 C29A H29C 109.8 . . ?
N4 C29A H29D 109.8 . . ?
C28 C29A N4 109.2(8) . . ?
C28 C29A H29C 109.8 . . ?
C28 C29A H29D 109.8 . . ?
H29C C29A H29D 108.3 . . ?
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
Rh1 P2 2.16(4) . ?
Rh1 P3 2.186(2) . ?
Rh1 P4 2.280(2) . ?
Rh1 P4 2.280(2) 6_565 ?
Rh1 N1 2.074(8) . ?
Mo1 P1 2.190(2) . ?
Mo1 N2 2.11(7) . ?
Mo1 N3 2.026(7) . ?
Mo1 N4 2.232(6) . ?
Mo1 N5 2.021(6) . ?
Mo1 N5 2.021(6) 6_565 ?
P2 N2 1.52(2) . ?
P1 N1 1.527(8) . ?
P3 C1 1.875(14) . ?
P3 C7 1.818(9) 6_565 ?
P3 C7 1.818(9) . ?
P4 C8 1.853(7) . ?
P4 C9 1.815(8) . ?
P4 C15 1.847(8) . ?
Si1 N3 1.746(8) . ?
Si1 C21 1.869(9) 6_565 ?
Si1 C21 1.869(8) . ?
Si1 C22 1.886(10) . ?
Si2 N5 1.744(5) . ?
Si2 C25 1.863(7) . ?
Si2 C26 1.876(9) . ?
Si2 C27 1.881(9) . ?
N3 C23 1.483(10) . ?
N4 C24 1.500(14) . ?
N4 C29 1.470(12) 6_565 ?
N4 C29 1.470(12) . ?
N4 C29A 1.500(12) . ?
N5 C28 1.466(8) . ?
C1 C2 1.41(2) . ?
C1 C6 1.402(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.42(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.45(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.385(10) . ?
C9 C14 1.410(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.358(12) . ?
C15 C20 1.412(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(12) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 6_565 ?
C22 H22B 0.9600 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.472(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(12) . ?
C28 C29A 1.494(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14 N1 0.95 2.62 3.472(11) 150.0 . yes
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
Rh1 P3 C1 C2 179.0(11) . . . . ?
Rh1 P3 C1 C6 1.8(14) . . . . ?
Rh1 P3 C7 C8 -42.6(6) . . . . ?
Rh1 P4 C8 C7 -32.9(7) . . . . ?
Rh1 P4 C9 C10 137.1(6) . . . . ?
Rh1 P4 C9 C14 -44.1(6) . . . . ?
Rh1 P4 C15 C16 138.6(5) . . . . ?
Rh1 P4 C15 C20 -44.9(7) . . . . ?
Mo1 N3 C23 C24 24.4(6) . . . . ?
Mo1 N4 C24 C23 42.4(9) . . . . ?
Mo1 N4 C29 C28 40.1(10) . . . . ?
Mo1 N4 C29A C28 -39.4(9) . . . . ?
Mo1 N5 C28 C29 21.0(9) . . . . ?
Mo1 N5 C28 C29A -24.3(8) . . . . ?
P3 C1 C2 C3 -177.9(14) . . . . ?
P3 C1 C6 C5 -176.3(16) . . . . ?
P3 C7 C8 P4 45.4(7) . . . . ?
P4 C9 C10 C11 177.2(6) . . . . ?
P4 C9 C14 C13 -177.1(7) . . . . ?
P4 C15 C16 C17 175.2(5) . . . . ?
P4 C15 C20 C19 -176.1(6) . . . . ?
Si1 N3 C23 C24 -155.6(6) . . . . ?
Si2 N5 C28 C29 -163.0(7) . . . . ?
Si2 N5 C28 C29A 151.6(7) . . . . ?
N3 C23 C24 N4 -44.6(9) . . . . ?
N5 C28 C29 N4 -41.5(11) . . . . ?
N5 C28 C29A N4 42.7(11) . . . . ?
C1 P3 C7 C8 93.7(7) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
C2 C1 C6 C5 6(3) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C3 C4 C5 C6 7(4) . . . . ?
C4 C5 C6 C1 -9(3) . . . . ?
C6 C1 C2 C3 -1(3) . . . . ?
C7 P3 C1 C2 -64.7(13) 6_565 . . . ?
C7 P3 C1 C2 43.9(14) . . . . ?
C7 P3 C1 C6 118.1(13) 6_565 . . . ?
C7 P3 C1 C6 -133.3(13) . . . . ?
C7 P3 C7 C8 -167.5(4) 6_565 . . . ?
C8 P4 C9 C10 19.9(7) . . . . ?
C8 P4 C9 C14 -161.3(6) . . . . ?
C8 P4 C15 C16 -97.4(7) . . . . ?
C8 P4 C15 C20 79.1(6) . . . . ?
C9 P4 C8 C7 84.7(7) . . . . ?
C9 P4 C15 C16 9.2(7) . . . . ?
C9 P4 C15 C20 -174.3(5) . . . . ?
C9 C10 C11 C12 1.0(13) . . . . ?
C10 C9 C14 C13 1.8(11) . . . . ?
C10 C11 C12 C13 -0.6(14) . . . . ?
C11 C12 C13 C14 0.8(14) . . . . ?
C12 C13 C14 C9 -1.4(13) . . . . ?
C14 C9 C10 C11 -1.6(12) . . . . ?
C15 P4 C8 C7 -170.1(7) . . . . ?
C15 P4 C9 C10 -82.3(7) . . . . ?
C15 P4 C9 C14 96.5(6) . . . . ?
C15 C16 C17 C18 1.5(11) . . . . ?
C16 C15 C20 C19 0.6(11) . . . . ?
C16 C17 C18 C19 -1.1(12) . . . . ?
C17 C18 C19 C20 0.4(13) . . . . ?
C18 C19 C20 C15 -0.1(13) . . . . ?
C20 C15 C16 C17 -1.2(10) . . . . ?
C21 Si1 N3 Mo1 -61.9(3) . . . . ?
C21 Si1 N3 Mo1 61.9(3) 6_565 . . . ?
C21 Si1 N3 C23 118.1(3) . . . . ?
C21 Si1 N3 C23 -118.1(3) 6_565 . . . ?
C22 Si1 N3 Mo1 180.000(0) . . . . ?
C22 Si1 N3 C23 0.000(2) . . . . ?
C24 N4 C29 C28 157.1(9) . . . . ?
C25 Si2 N5 Mo1 -65.4(5) . . . . ?
C25 Si2 N5 C28 119.1(5) . . . . ?
C26 Si2 N5 Mo1 57.7(5) . . . . ?
C26 Si2 N5 C28 -117.8(5) . . . . ?
C27 Si2 N5 Mo1 174.8(4) . . . . ?
C27 Si2 N5 C28 -0.7(6) . . . . ?
C29 N4 C24 C23 -74.6(11) . . . . ?
C29 N4 C24 C23 144.8(10) 6_565 . . . ?
C29 N4 C29 C28 -112.8(14) 6_565 . . . ?
