#------------------------------------------------------------------------------
#$Date: 2021-11-16 02:07:44 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270668 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708820.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_7708820
loop_
_publ_author_name
'Xie, Siyuan L.'
'Sanz, Corey A.'
'Fryzuk, Michael D.'
_publ_section_title
;
 Heterobimetallic complexes stabilized by the P2N2 macrocyclic ligand
 system: synthesis and reactivity of a rhodium--copper system that
 activates molecular hydrogen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03129E
_journal_year                    2021
_chemical_formula_moiety         'C48 H92 Cu2 N4 P4 Rh2 Si8, 2(C7 H8)'
_chemical_formula_sum            'C62 H108 Cu2 N4 P4 Rh2 Si8'
_chemical_formula_weight         1591.02
_chemical_name_systematic        ([P2N2H]Rh(H)(μ-H)2Cu)2
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-03 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.4150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.949(3)
_cell_length_b                   13.5303(10)
_cell_length_c                   21.6795(17)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      30.523
_cell_measurement_theta_min      2.514
_cell_volume                     7802.6(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         1.531
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0512 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         11955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+7.1092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9335
_reflns_number_total             11955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03129e2.cif
_cod_data_source_block           mf1451
_cod_original_cell_volume        7802.5(10)
_cod_database_code               7708820
_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   0.910
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H11A(0.03) H11B(0.03) H9A(0.029) H9B(0.029) H10A(0.031)
 H10B(0.031) H12A(0.032) H12B(0.032) H18(0.039) H17(0.051) H16(0.058)
 H15(0.056) H14(0.04) H24(0.037) H23(0.054) H22(0.066) H21(0.068) H20(0.05)
 H4A(0.061) H4B(0.061) H4C(0.061) H3A(0.055) H3B(0.055) H3C(0.055) H2A(0.054)
 H2B(0.054) H2C(0.054) H1A(0.057) H1B(0.057) H1C(0.057) H8A(0.055) H8B(0.055)
 H8C(0.055) H7A(0.062) H7B(0.062) H7C(0.062) H6A(0.072) H6B(0.072) H6C(0.072)
 H5A(0.06) H5B(0.06) H5C(0.06) H30A(0.091) H30B(0.091) H30C(0.091) H25(0.061)
 H26(0.084) H27(0.084) H28(0.079) H29(0.052) H32A(0.108) H32B(0.108)
 H32C(0.108) H34(0.043) H35(0.055) H36(0.053) H37(0.062) H38(0.049)
 Fixed X: H11A(0.6982) H11B(0.698962) H9A(0.684631) H9B(0.666988)
 H10A(0.56544) H10B(0.620387) H12A(0.692374) H12B(0.671345) H18(0.675867)
 H17(0.651202) H16(0.567938) H15(0.509432) H14(0.533936) H24(0.516535)
 H23(0.466435) H22(0.477933) H21(0.537641) H20(0.587222) H4A(0.707387)
 H4B(0.718848) H4C(0.742469) H3A(0.57399) H3B(0.6109) H3C(0.59841)
 H2A(0.750027) H2B(0.754293) H2C(0.743156) H1A(0.655225) H1B(0.658262)
 H1C(0.608806) H8A(0.70811) H8B(0.707195) H8C(0.702765) H7A(0.575106)
 H7B(0.626265) H7C(0.624169) H6A(0.688868) H6B(0.66734) H6C(0.639921)
 H5A(0.586853) H5B(0.552584) H5C(0.548178) H30A(0.733792) H30B(0.692705)
 H30C(0.74183) H25(0.74286) H26(0.705056) H27(0.630964) H28(0.594956)
 H29(0.632874) H32A(0.632572) H32B(0.689223) H32C(0.652558) H34(0.618678)
 H35(0.637558) H36(0.703723) H37(0.754073) H38(0.732126)
 Fixed Y: H11A(0.587743) H11B(0.69022) H9A(0.860734) H9B(0.970668)
 H10A(0.908386) H10B(0.949755) H12A(0.591124) H12B(0.484899) H18(0.423705)
 H17(0.284462) H16(0.262473) H15(0.381743) H14(0.522987) H24(0.879409)
 H23(1.004653) H22(1.165472) H21(1.200732) H20(1.07603) H4A(0.742583)
 H4B(0.634635) H4C(0.724903) H3A(0.65179) H3B(0.573577) H3C(0.670469)
 H2A(0.849764) H2B(0.964814) H2C(0.917831) H1A(1.052193) H1B(1.092629)
 H1C(1.042157) H8A(0.732834) H8B(0.84586) H8C(0.767282) H7A(0.805688)
 H7B(0.862076) H7C(0.747301) H6A(0.572872) H6B(0.46504) H6C(0.549681)
 H5A(0.399245) H5B(0.469004) H5C(0.469423) H30A(0.878995) H30B(0.799178)
 H30C(0.769233) H25(0.94208) H26(0.973811) H27(0.894089) H28(0.782839)
 H29(0.751281) H32A(0.969231) H32B(0.96353) H32C(0.876652) H34(0.77817)
 H35(0.70526) H36(0.763217) H37(0.888264) H38(0.959209)
 Fixed Z: H11A(0.770351) H11B(0.804164) H9A(0.848538) H9B(0.834861)
 H10A(0.841856) H10B(0.88897) H12A(0.902457) H12B(0.867811) H18(0.767049)
 H17(0.691055) H16(0.583001) H15(0.551972) H14(0.628213) H24(0.607993)
 H23(0.520217) H22(0.564498) H21(0.696467) H20(0.784569) H4A(0.628574)
 H4B(0.661915) H4C(0.719756) H3A(0.573205) H3B(0.580917) H3C(0.532195)
 H2A(0.809696) H2B(0.820612) H2C(0.745104) H1A(0.650213) H1B(0.72083)
 H1C(0.649159) H8A(1.02827) H8B(1.011512) H8C(0.954341) H7A(0.970758)
 H7B(1.027636) H7C(1.035148) H6A(1.030526) H6B(1.011017) H6C(1.020487)
 H5A(0.859838) H5B(0.786928) H5C(0.854748) H30A(0.400627) H30B(0.346293)
 H30C(0.4294) H25(0.515987) H26(0.572942) H27(0.527403) H28(0.424015)
 H29(0.367183) H32A(0.493923) H32B(0.568664) H32C(0.549274) H34(0.427945)
 H35(0.349176) H36(0.357044) H37(0.446319) H38(0.51716)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Rh1 Rh 0.56716(2) 0.70884(2) 0.74086(2) 0.01562(4) Uani 1 1 d . . . . .
H1 H 0.5478(9) 0.7223(17) 0.6595(14) 0.030(6) Uiso 1 1 d . . . . .
H2 H 0.5178(10) 0.772(2) 0.7109(16) 0.053(8) Uiso 1 1 d . . . . .
H3 H 0.5292(9) 0.6134(19) 0.7056(14) 0.040(7) Uiso 1 1 d . . . . .
Cu1 Cu 0.52547(2) 0.68043(2) 0.82438(2) 0.02194(6) Uani 1 1 d . . . . .
P1 P 0.59792(2) 0.86651(4) 0.77671(3) 0.01936(10) Uani 1 1 d . . . . .
P2 P 0.62834(2) 0.60193(4) 0.76607(3) 0.01974(10) Uani 1 1 d . . . . .
Si1 Si 0.65754(2) 0.70617(4) 0.66766(4) 0.02368(12) Uani 1 1 d . . . . .
Si2 Si 0.66854(2) 0.91958(4) 0.73178(3) 0.02242(11) Uani 1 1 d . . . . .
Si3 Si 0.62386(2) 0.78296(5) 0.92790(3) 0.02386(12) Uani 1 1 d . . . . .
Si4 Si 0.61968(2) 0.56166(5) 0.89443(4) 0.02722(13) Uani 1 1 d . . . . .
N1 N 0.59524(6) 0.67921(13) 0.87034(9) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.63878(7) 0.82626(13) 0.66324(10) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.6098(10) 0.830(2) 0.6373(16) 0.040(8) Uiso 1 1 d . . . . .
C1 C 0.67763(7) 0.64437(16) 0.76109(13) 0.0251(4) Uani 1 1 d . . . . .
H11A H 0.698200 0.587743 0.770351 0.030 Uiso 1 1 calc R U . . .
H11B H 0.698962 0.690220 0.804164 0.030 Uiso 1 1 calc R U . . .
C2 C 0.65971(8) 0.90710(16) 0.80913(12) 0.0244(4) Uani 1 1 d . . . . .
H9A H 0.684631 0.860734 0.848538 0.029 Uiso 1 1 calc R U . . .
H9B H 0.666988 0.970668 0.834861 0.029 Uiso 1 1 calc R U . . .
C3 C 0.59912(8) 0.89288(16) 0.86047(12) 0.0255(4) Uani 1 1 d . . . . .
H10A H 0.565440 0.908386 0.841856 0.031 Uiso 1 1 calc R U . . .
H10B H 0.620387 0.949755 0.888970 0.031 Uiso 1 1 calc R U . . .
C4 C 0.66195(8) 0.55320(16) 0.86590(12) 0.0263(4) Uani 1 1 d . . . . .
H12A H 0.692374 0.591124 0.902457 0.032 Uiso 1 1 calc R U . . .
H12B H 0.671345 0.484899 0.867811 0.032 Uiso 1 1 calc R U . . .
C5 C 0.60757(8) 0.48918(15) 0.70631(13) 0.0247(4) Uani 1 1 d . . . . .
C6 C 0.64222(9) 0.41577(16) 0.72377(15) 0.0322(5) Uani 1 1 d . . . . .
H18 H 0.675867 0.423705 0.767049 0.039 Uiso 1 1 calc R U . . .
C7 C 0.62752(11) 0.33229(18) 0.67829(18) 0.0423(6) Uani 1 1 d . . . . .
H17 H 0.651202 0.284462 0.691055 0.051 Uiso 1 1 calc R U . . .
C8 C 0.57786(11) 0.31901(19) 0.61380(19) 0.0481(7) Uani 1 1 d . . . . .
H16 H 0.567938 0.262473 0.583001 0.058 Uiso 1 1 calc R U . . .
C9 C 0.54300(10) 0.3904(2) 0.59536(18) 0.0466(7) Uani 1 1 d . . . . .
H15 H 0.509432 0.381743 0.551972 0.056 Uiso 1 1 calc R U . . .
C10 C 0.55773(8) 0.47528(18) 0.64129(14) 0.0333(5) Uani 1 1 d . . . . .
H14 H 0.533936 0.522987 0.628213 0.040 Uiso 1 1 calc R U . . .
C11 C 0.55736(8) 0.96383(15) 0.70578(13) 0.0264(4) Uani 1 1 d . . . . .
C12 C 0.52093(8) 0.94385(17) 0.62618(13) 0.0312(5) Uani 1 1 d . . . . .
H24 H 0.516535 0.879409 0.607993 0.037 Uiso 1 1 calc R U . . .
C13 C 0.49094(10) 1.0190(2) 0.57332(16) 0.0450(6) Uani 1 1 d . . . . .
H23 H 0.466435 1.004653 0.520217 0.054 Uiso 1 1 calc R U . . .
C14 C 0.49764(12) 1.1150(2) 0.5999(2) 0.0552(8) Uani 1 1 d . . . . .
H22 H 0.477933 1.165472 0.564498 0.066 Uiso 1 1 calc R U . . .
C15 C 0.53342(13) 1.1361(2) 0.6787(2) 0.0568(8) Uani 1 1 d . . . . .
H21 H 0.537641 1.200732 0.696467 0.068 Uiso 1 1 calc R U . . .
C16 C 0.56314(11) 1.06125(18) 0.73144(16) 0.0420(6) Uani 1 1 d . . . . .
H20 H 0.587222 1.076030 0.784569 0.050 Uiso 1 1 calc R U . . .
C17 C 0.71334(10) 0.70151(18) 0.66973(18) 0.0410(6) Uani 1 1 d . . . . .
H4A H 0.707387 0.742583 0.628574 0.061 Uiso 1 1 calc R U . . .
H4B H 0.718848 0.634635 0.661915 0.061 Uiso 1 1 calc R U . . .
H4C H 0.742469 0.724903 0.719756 0.061 Uiso 1 1 calc R U . . .
C18 C 0.60371(9) 0.64285(18) 0.57762(14) 0.0364(5) Uani 1 1 d . . . . .
H3A H 0.573990 0.651790 0.573205 0.055 Uiso 1 1 calc R U . . .
H3B H 0.610900 0.573577 0.580917 0.055 Uiso 1 1 calc R U . . .
H3C H 0.598410 0.670469 0.532195 0.055 Uiso 1 1 calc R U . . .
C19 C 0.73735(8) 0.91209(19) 0.78301(14) 0.0363(5) Uani 1 1 d . . . . .
H2A H 0.750027 0.849764 0.809696 0.054 Uiso 1 1 calc R U . . .
H2B H 0.754293 0.964814 0.820612 0.054 Uiso 1 1 calc R U . . .
H2C H 0.743156 0.917831 0.745104 0.054 Uiso 1 1 calc R U . . .
C20 C 0.64485(10) 1.04134(17) 0.68198(15) 0.0377(6) Uani 1 1 d . . . . .
H1A H 0.655225 1.052193 0.650213 0.057 Uiso 1 1 calc R U . . .
H1B H 0.658262 1.092629 0.720830 0.057 Uiso 1 1 calc R U . . .
H1C H 0.608806 1.042157 0.649159 0.057 Uiso 1 1 calc R U . . .
C21 C 0.69405(8) 0.7821(2) 0.98782(13) 0.0365(5) Uani 1 1 d . . . . .
H8A H 0.708110 0.732834 1.028270 0.055 Uiso 1 1 calc R U . . .
H8B H 0.707195 0.845860 1.011512 0.055 Uiso 1 1 calc R U . . .
H8C H 0.702765 0.767282 0.954341 0.055 Uiso 1 1 calc R U . . .
C22 C 0.61076(10) 0.8018(2) 0.99900(14) 0.0415(6) Uani 1 1 d . . . . .
H7A H 0.575106 0.805688 0.970758 0.062 Uiso 1 1 calc R U . . .
H7B H 0.626265 0.862076 1.027636 0.062 Uiso 1 1 calc R U . . .
H7C H 0.624169 0.747301 1.035148 0.062 Uiso 1 1 calc R U . . .
C23 C 0.65871(10) 0.5339(2) 1.00226(15) 0.0481(7) Uani 1 1 d . . . . .
H6A H 0.688868 0.572872 1.030526 0.072 Uiso 1 1 calc R U . . .
H6B H 0.667340 0.465040 1.011017 0.072 Uiso 1 1 calc R U . . .
H6C H 0.639921 0.549681 1.020487 0.072 Uiso 1 1 calc R U . . .
C24 C 0.57091(9) 0.46284(18) 0.84271(17) 0.0403(6) Uani 1 1 d . . . . .
H5A H 0.586853 0.399245 0.859838 0.060 Uiso 1 1 calc R U . . .
H5B H 0.552584 0.469004 0.786928 0.060 Uiso 1 1 calc R U . . .
H5C H 0.548178 0.469423 0.854748 0.060 Uiso 1 1 calc R U . . .
C30 C 0.71739(18) 0.8206(4) 0.3997(3) 0.060(2) Uani 0.586(5) 1 d G . P A 1
H30A H 0.733792 0.878995 0.400627 0.091 Uiso 0.586(5) 1 calc R U P A 1
H30B H 0.692705 0.799178 0.346293 0.091 Uiso 0.586(5) 1 calc R U P A 1
H30C H 0.741830 0.769233 0.429400 0.091 Uiso 0.586(5) 1 calc R U P A 1
C25 C 0.71315(14) 0.9098(3) 0.4973(2) 0.051(3) Uani 0.586(5) 1 d G . P A 1
H25 H 0.742860 0.942080 0.515987 0.061 Uiso 0.586(5) 1 calc R U P A 1
C26 C 0.6905(2) 0.9290(3) 0.5316(2) 0.070(2) Uani 0.586(5) 1 d G . P A 1
H26 H 0.705056 0.973811 0.572942 0.084 Uiso 0.586(5) 1 calc R U P A 1
C27 C 0.64618(19) 0.8814(3) 0.5044(3) 0.070(2) Uani 0.586(5) 1 d G . P A 1
H27 H 0.630964 0.894089 0.527403 0.084 Uiso 0.586(5) 1 calc R U P A 1
C28 C 0.62472(15) 0.8149(3) 0.4426(3) 0.0658(19) Uani 0.586(5) 1 d G . P A 1
H28 H 0.594956 0.782839 0.424015 0.079 Uiso 0.586(5) 1 calc R U P A 1
C29 C 0.64757(13) 0.7960(3) 0.4086(2) 0.0436(18) Uani 0.586(5) 1 d G . P A 1
H29 H 0.632874 0.751281 0.367183 0.052 Uiso 0.586(5) 1 calc R U P A 1
C31 C 0.69216(11) 0.8430(2) 0.43541(18) 0.0361(11) Uani 0.586(5) 1 d G . P A 1
C32 C 0.6608(5) 0.9259(7) 0.5271(8) 0.072(4) Uani 0.414(5) 1 d . . P A 2
H32A H 0.632572 0.969231 0.493923 0.108 Uiso 0.414(5) 1 calc R U P A 2
H32B H 0.689223 0.963530 0.568664 0.108 Uiso 0.414(5) 1 calc R U P A 2
H32C H 0.652558 0.876652 0.549274 0.108 Uiso 0.414(5) 1 calc R U P A 2
C33 C 0.6732(3) 0.8771(5) 0.4797(4) 0.0399(17) Uani 0.414(5) 1 d . . P A 2
C34 C 0.6456(3) 0.8018(7) 0.4310(5) 0.0361(18) Uani 0.414(5) 1 d . . P A 2
H34 H 0.618678 0.778170 0.427945 0.043 Uiso 0.414(5) 1 calc R U P A 2
C35 C 0.6572(3) 0.7569(5) 0.3832(5) 0.0460(17) Uani 0.414(5) 1 d . . P A 2
H35 H 0.637558 0.705260 0.349176 0.055 Uiso 0.414(5) 1 calc R U P A 2
C36 C 0.6965(3) 0.7905(6) 0.3883(5) 0.044(2) Uani 0.414(5) 1 d . . P A 2
H36 H 0.703723 0.763217 0.357044 0.053 Uiso 0.414(5) 1 calc R U P A 2
C37 C 0.7260(3) 0.8659(6) 0.4404(5) 0.051(2) Uani 0.414(5) 1 d . . P A 2
H37 H 0.754073 0.888264 0.446319 0.062 Uiso 0.414(5) 1 calc R U P A 2
C38 C 0.7127(3) 0.9073(7) 0.4834(7) 0.041(3) Uani 0.414(5) 1 d . . P A 2
H38 H 0.732126 0.959209 0.517160 0.049 Uiso 0.414(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'
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
Si Si 0.0817 0.0704 '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
H1 Rh1 H2 82.7(13) . . ?
H1 Rh1 H3 84.4(12) . . ?
H2 Rh1 H3 84.7(13) . . ?
P1 Rh1 H1 93.5(9) . . ?
P1 Rh1 H2 77.6(10) . . ?
P1 Rh1 H3 162.4(9) . . ?
P1 Rh1 P2 110.567(19) . . ?
P1 Rh1 N1 89.58(4) . . ?
P2 Rh1 H1 91.6(9) . . ?
P2 Rh1 H2 170.3(10) . . ?
P2 Rh1 H3 87.0(9) . . ?
P2 Rh1 N1 88.45(4) . . ?
N1 Rh1 H1 176.7(9) . . ?
N1 Rh1 H2 96.9(10) . . ?
N1 Rh1 H3 92.3(9) . . ?
Cu1 Cu1 Rh1 70.375(10) 2_656 2_656 ?
N1 Cu1 Rh1 171.59(5) . 2_656 ?
N1 Cu1 Cu1 107.85(5) . 2_656 ?
C2 P1 Rh1 125.53(7) . . ?
C3 P1 Rh1 104.09(7) . . ?
C3 P1 C2 104.30(9) . . ?
C3 P1 C11 103.57(10) . . ?
C11 P1 Rh1 115.99(7) . . ?
C11 P1 C2 100.98(10) . . ?
C1 P2 Rh1 120.72(7) . . ?
C1 P2 C5 100.54(9) . . ?
C4 P2 Rh1 108.35(7) . . ?
C4 P2 C1 105.13(9) . . ?
C4 P2 C5 102.65(10) . . ?
C5 P2 Rh1 117.44(7) . . ?
N2 Si1 C1 110.61(9) . . ?
N2 Si1 C17 111.52(10) . . ?
N2 Si1 C18 106.72(10) . . ?
C17 Si1 C1 105.96(11) . . ?
C18 Si1 C1 112.81(10) . . ?
C18 Si1 C17 109.30(12) . . ?
N2 Si2 C2 111.71(9) . . ?
N2 Si2 C19 108.72(10) . . ?
N2 Si2 C20 109.84(10) . . ?
C19 Si2 C2 107.34(10) . . ?
C20 Si2 C2 110.23(10) . . ?
C20 Si2 C19 108.93(12) . . ?
N1 Si3 C3 107.66(9) . . ?
N1 Si3 C21 113.52(10) . . ?
N1 Si3 C22 113.12(10) . . ?
C21 Si3 C3 107.75(11) . . ?
C22 Si3 C3 108.27(11) . . ?
C22 Si3 C21 106.30(11) . . ?
N1 Si4 C4 106.18(9) . . ?
N1 Si4 C23 113.46(12) . . ?
N1 Si4 C24 113.58(10) . . ?
C23 Si4 C4 107.74(11) . . ?
C24 Si4 C4 109.36(11) . . ?
C24 Si4 C23 106.37(13) . . ?
Cu1 N1 Rh1 85.71(6) . . ?
Si3 N1 Rh1 110.54(8) . . ?
Si3 N1 Cu1 109.18(9) . . ?
Si4 N1 Rh1 106.22(8) . . ?
Si4 N1 Cu1 111.94(9) . . ?
Si4 N1 Si3 125.86(10) . . ?
Si1 N2 H4 111(2) . . ?
Si2 N2 Si1 130.15(11) . . ?
Si2 N2 H4 112(2) . . ?
P2 C1 Si1 117.90(11) . . ?
P2 C1 H11A 107.8 . . ?
P2 C1 H11B 107.8 . . ?
Si1 C1 H11A 107.8 . . ?
Si1 C1 H11B 107.8 . . ?
H11A C1 H11B 107.2 . . ?
P1 C2 Si2 117.52(11) . . ?
P1 C2 H9A 107.9 . . ?
P1 C2 H9B 107.9 . . ?
Si2 C2 H9A 107.9 . . ?
Si2 C2 H9B 107.9 . . ?
H9A C2 H9B 107.2 . . ?
P1 C3 Si3 110.01(11) . . ?
P1 C3 H10A 109.7 . . ?
P1 C3 H10B 109.7 . . ?
Si3 C3 H10A 109.7 . . ?
Si3 C3 H10B 109.7 . . ?
H10A C3 H10B 108.2 . . ?
P2 C4 Si4 108.87(10) . . ?
P2 C4 H12A 109.9 . . ?
P2 C4 H12B 109.9 . . ?
Si4 C4 H12A 109.9 . . ?
Si4 C4 H12B 109.9 . . ?
H12A C4 H12B 108.3 . . ?
C6 C5 P2 120.62(17) . . ?
C10 C5 P2 121.43(16) . . ?
C10 C5 C6 117.9(2) . . ?
C5 C6 H18 119.3 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H18 119.3 . . ?
C6 C7 H17 119.8 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H17 119.8 . . ?
C7 C8 H16 120.3 . . ?
C7 C8 C9 119.4(2) . . ?
C9 C8 H16 120.3 . . ?
C8 C9 H15 119.8 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H15 119.8 . . ?
C5 C10 C9 120.5(2) . . ?
C5 C10 H14 119.7 . . ?
C9 C10 H14 119.7 . . ?
C12 C11 P1 121.81(16) . . ?
C12 C11 C16 118.4(2) . . ?
C16 C11 P1 119.82(18) . . ?
C11 C12 H24 119.6 . . ?
C11 C12 C13 120.8(2) . . ?
C13 C12 H24 119.6 . . ?
C12 C13 H23 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H23 120.1 . . ?
C13 C14 H22 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H22 119.9 . . ?
C14 C15 H21 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H21 120.0 . . ?
C11 C16 H20 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H20 119.6 . . ?
Si1 C17 H4A 109.5 . . ?
Si1 C17 H4B 109.5 . . ?
Si1 C17 H4C 109.5 . . ?
H4A C17 H4B 109.5 . . ?
H4A C17 H4C 109.5 . . ?
H4B C17 H4C 109.5 . . ?
Si1 C18 H3A 109.5 . . ?
Si1 C18 H3B 109.5 . . ?
Si1 C18 H3C 109.5 . . ?
H3A C18 H3B 109.5 . . ?
H3A C18 H3C 109.5 . . ?
H3B C18 H3C 109.5 . . ?
Si2 C19 H2A 109.5 . . ?
Si2 C19 H2B 109.5 . . ?
Si2 C19 H2C 109.5 . . ?
H2A C19 H2B 109.5 . . ?
H2A C19 H2C 109.5 . . ?
H2B C19 H2C 109.5 . . ?
Si2 C20 H1A 109.5 . . ?
Si2 C20 H1B 109.5 . . ?
Si2 C20 H1C 109.5 . . ?
H1A C20 H1B 109.5 . . ?
H1A C20 H1C 109.5 . . ?
H1B C20 H1C 109.5 . . ?
Si3 C21 H8A 109.5 . . ?
Si3 C21 H8B 109.5 . . ?
Si3 C21 H8C 109.5 . . ?
H8A C21 H8B 109.5 . . ?
H8A C21 H8C 109.5 . . ?
H8B C21 H8C 109.5 . . ?
Si3 C22 H7A 109.5 . . ?
Si3 C22 H7B 109.5 . . ?
Si3 C22 H7C 109.5 . . ?
H7A C22 H7B 109.5 . . ?
H7A C22 H7C 109.5 . . ?
H7B C22 H7C 109.5 . . ?
Si4 C23 H6A 109.5 . . ?
Si4 C23 H6B 109.5 . . ?
Si4 C23 H6C 109.5 . . ?
H6A C23 H6B 109.5 . . ?
H6A C23 H6C 109.5 . . ?
H6B C23 H6C 109.5 . . ?
Si4 C24 H5A 109.5 . . ?
Si4 C24 H5B 109.5 . . ?
Si4 C24 H5C 109.5 . . ?
H5A C24 H5B 109.5 . . ?
H5A C24 H5C 109.5 . . ?
H5B C24 H5C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C31 121.1 . . ?
C31 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C31 121.1 . . ?
C31 C29 H29 119.5 . . ?
C25 C31 C30 121.0 . . ?
C25 C31 C29 118.1 . . ?
C29 C31 C30 120.9 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C34 C33 C32 121.4(8) . . ?
C34 C33 C38 117.3(8) . . ?
C38 C33 C32 121.3(9) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(8) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 C36 118.3(7) . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 124.3(9) . . ?
C33 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
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 H1 1.46(2) . ?
Rh1 H2 1.61(3) . ?
Rh1 H3 1.64(3) . ?
Rh1 P1 2.2885(5) . ?
Rh1 P2 2.3010(5) . ?
Rh1 N1 2.3715(16) . ?
Cu1 Cu1 2.5417(5) 2_656 ?
Cu1 N1 1.9157(16) . ?
P1 C2 1.834(2) . ?
P1 C3 1.826(2) . ?
P1 C11 1.834(2) . ?
P2 C1 1.8347(19) . ?
P2 C4 1.831(2) . ?
P2 C5 1.835(2) . ?
Si1 N2 1.7261(19) . ?
Si1 C1 1.884(2) . ?
Si1 C17 1.868(2) . ?
Si1 C18 1.858(2) . ?
Si2 N2 1.7196(18) . ?
Si2 C2 1.885(2) . ?
Si2 C19 1.865(2) . ?
Si2 C20 1.857(2) . ?
Si3 N1 1.7220(19) . ?
Si3 C3 1.879(2) . ?
Si3 C21 1.876(2) . ?
Si3 C22 1.868(2) . ?
Si4 N1 1.7183(18) . ?
Si4 C4 1.886(2) . ?
Si4 C23 1.874(2) . ?
Si4 C24 1.865(3) . ?
N2 H4 0.77(3) . ?
C1 H11A 0.9700 . ?
C1 H11B 0.9700 . ?
C2 H9A 0.9700 . ?
C2 H9B 0.9700 . ?
C3 H10A 0.9700 . ?
C3 H10B 0.9700 . ?
C4 H12A 0.9700 . ?
C4 H12B 0.9700 . ?
C5 C6 1.400(3) . ?
C5 C10 1.386(3) . ?
C6 H18 0.9300 . ?
C7 C6 1.373(3) . ?
C7 H17 0.9300 . ?
C8 C7 1.378(4) . ?
C8 H16 0.9300 . ?
C9 C8 1.380(4) . ?
C9 H15 0.9300 . ?
C10 C9 1.394(3) . ?
C10 H14 0.9300 . ?
C11 C12 1.389(3) . ?
C11 C16 1.396(3) . ?
C12 H24 0.9300 . ?
C13 C12 1.391(3) . ?
C13 H23 0.9300 . ?
C14 C13 1.381(4) . ?
C14 H22 0.9300 . ?
C15 C14 1.377(4) . ?
C15 H21 0.9300 . ?
C16 C15 1.385(4) . ?
C16 H20 0.9300 . ?
C17 H4A 0.9600 . ?
C17 H4B 0.9600 . ?
C17 H4C 0.9600 . ?
C18 H3A 0.9600 . ?
C18 H3B 0.9600 . ?
C18 H3C 0.9600 . ?
C19 H2A 0.9600 . ?
C19 H2B 0.9600 . ?
C19 H2C 0.9600 . ?
C20 H1A 0.9600 . ?
C20 H1B 0.9600 . ?
C20 H1C 0.9600 . ?
C21 H8A 0.9600 . ?
C21 H8B 0.9600 . ?
C21 H8C 0.9600 . ?
C22 H7A 0.9600 . ?
C22 H7B 0.9600 . ?
C22 H7C 0.9600 . ?
C23 H6A 0.9600 . ?
C23 H6B 0.9600 . ?
C23 H6C 0.9600 . ?
C24 H5A 0.9600 . ?
C24 H5B 0.9600 . ?
C24 H5C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.4992 . ?
C25 H25 0.9300 . ?
C25 C26 1.3862 . ?
C25 C31 1.3921 . ?
C26 H26 0.9300 . ?
C26 C27 1.3866 . ?
C27 H27 0.9300 . ?
C27 C28 1.3864 . ?
C28 H28 0.9300 . ?
C28 C29 1.3867 . ?
C29 H29 0.9300 . ?
C29 C31 1.3926 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.487(11) . ?
C33 C34 1.341(11) . ?
C33 C38 1.355(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.452(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.348(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.381(16) . ?
C38 H38 0.9300 . ?
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 P1 C2 Si2 74.25(14) . . . . ?
Rh1 P1 C3 Si3 42.86(11) . . . . ?
Rh1 P1 C11 C12 -23.5(2) . . . . ?
Rh1 P1 C11 C16 157.20(16) . . . . ?
Rh1 P2 C1 Si1 -54.25(14) . . . . ?
Rh1 P2 C4 Si4 24.01(12) . . . . ?
Rh1 P2 C5 C6 -173.12(15) . . . . ?
Rh1 P2 C5 C10 9.0(2) . . . . ?
P1 C11 C12 C13 -179.33(18) . . . . ?
P1 C11 C16 C15 179.0(2) . . . . ?
P2 C5 C6 C7 -178.10(18) . . . . ?
P2 C5 C10 C9 178.14(19) . . . . ?
N1 Si3 C3 P1 -44.59(12) . . . . ?
N1 Si4 C4 P2 -47.72(13) . . . . ?
N2 Si1 C1 P2 77.05(14) . . . . ?
N2 Si2 C2 P1 -39.04(16) . . . . ?
C1 P2 C4 Si4 154.35(11) . . . . ?
C1 P2 C5 C6 53.86(19) . . . . ?
C1 P2 C5 C10 -123.98(18) . . . . ?
C1 Si1 N2 Si2 50.42(15) . . . . ?
C2 P1 C3 Si3 -90.16(12) . . . . ?
C2 P1 C11 C12 115.37(18) . . . . ?
C2 P1 C11 C16 -63.9(2) . . . . ?
C2 Si2 N2 Si1 -80.67(15) . . . . ?
C3 P1 C2 Si2 -166.37(12) . . . . ?
C3 P1 C11 C12 -136.83(18) . . . . ?
C3 P1 C11 C16 43.9(2) . . . . ?
C3 Si3 N1 Rh1 23.56(10) . . . . ?
C3 Si3 N1 Cu1 -69.06(10) . . . . ?
C3 Si3 N1 Si4 153.26(11) . . . . ?
C4 P2 C1 Si1 -176.94(12) . . . . ?
C4 P2 C5 C6 -54.43(19) . . . . ?
C4 P2 C5 C10 127.73(18) . . . . ?
C4 Si4 N1 Rh1 47.11(10) . . . . ?
C4 Si4 N1 Cu1 139.01(9) . . . . ?
C4 Si4 N1 Si3 -84.26(13) . . . . ?
C5 P2 C1 Si1 76.73(13) . . . . ?
C5 P2 C4 Si4 -100.88(11) . . . . ?
C5 C10 C9 C8 -0.2(4) . . . . ?
C6 C5 C10 C9 0.2(3) . . . . ?
C8 C7 C6 C5 0.1(4) . . . . ?
C9 C8 C7 C6 0.0(4) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?
C10 C9 C8 C7 0.1(4) . . . . ?
C11 P1 C2 Si2 -59.14(14) . . . . ?
C11 P1 C3 Si3 164.55(10) . . . . ?
C11 C16 C15 C14 0.0(4) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
C14 C13 C12 C11 0.6(4) . . . . ?
C15 C14 C13 C12 -0.9(4) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C17 Si1 N2 Si2 -67.23(17) . . . . ?
C17 Si1 C1 P2 -161.94(13) . . . . ?
C18 Si1 N2 Si2 173.47(13) . . . . ?
C18 Si1 C1 P2 -42.39(16) . . . . ?
C19 Si2 N2 Si1 37.59(16) . . . . ?
C19 Si2 C2 P1 -158.13(13) . . . . ?
C20 Si2 N2 Si1 156.69(13) . . . . ?
C20 Si2 C2 P1 83.37(15) . . . . ?
C21 Si3 N1 Rh1 -95.62(11) . . . . ?
C21 Si3 N1 Cu1 171.77(10) . . . . ?
C21 Si3 N1 Si4 34.08(15) . . . . ?
C21 Si3 C3 P1 78.20(13) . . . . ?
C22 Si3 N1 Rh1 143.14(10) . . . . ?
C22 Si3 N1 Cu1 50.52(13) . . . . ?
C22 Si3 N1 Si4 -87.16(14) . . . . ?
C22 Si3 C3 P1 -167.21(11) . . . . ?
C23 Si4 N1 Rh1 165.26(10) . . . . ?
C23 Si4 N1 Cu1 -102.85(12) . . . . ?
C23 Si4 N1 Si3 33.88(15) . . . . ?
C23 Si4 C4 P2 -169.59(13) . . . . ?
C24 Si4 N1 Rh1 -73.10(12) . . . . ?
C24 Si4 N1 Cu1 18.80(14) . . . . ?
C24 Si4 N1 Si3 155.53(13) . . . . ?
C24 Si4 C4 P2 75.19(14) . . . . ?
C25 C26 C27 C28 -0.1 . . . . ?
C26 C25 C31 C30 -178.5 . . . . ?
C26 C25 C31 C29 0.2 . . . . ?
C26 C27 C28 C29 0.1 . . . . ?
C27 C28 C29 C31 0.0 . . . . ?
C28 C29 C31 C30 178.5 . . . . ?
C28 C29 C31 C25 -0.2 . . . . ?
C31 C25 C26 C27 0.0 . . . . ?
C32 C33 C34 C35 178.0(8) . . . . ?
C32 C33 C38 C37 -179.3(8) . . . . ?
C33 C34 C35 C36 0.7(12) . . . . ?
C34 C33 C38 C37 0.3(13) . . . . ?
C34 C35 C36 C37 1.4(12) . . . . ?
C35 C36 C37 C38 -2.6(12) . . . . ?
C36 C37 C38 C33 1.9(14) . . . . ?
C38 C33 C34 C35 -1.5(11) . . . . ?
