#------------------------------------------------------------------------------
#$Date: 2021-11-16 00:59:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129236.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_7129236
loop_
_publ_author_name
'Guthardt, Robin'
'Blanckenberg, Johannes'
'Bruhn, Clemens'
'Siemeling, Ulrich'
_publ_section_title
;
 Planar-chiral 1,1’-diaminoferrocenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05287J
_journal_year                    2021
_chemical_formula_moiety         'C41 H51 Cl Fe N2 P Rh, 2(C H4 O)'
_chemical_formula_sum            'C43 H59 Cl Fe N2 O2 P Rh'
_chemical_formula_weight         861.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-09 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.385(14)
_cell_angle_beta                 90.842(13)
_cell_angle_gamma                106.663(15)
_cell_formula_units_Z            2
_cell_length_a                   12.726(2)
_cell_length_b                   12.903(3)
_cell_length_c                   13.744(2)
_cell_measurement_reflns_used    29092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.24
_cell_measurement_theta_min      3.39
_cell_volume                     2050.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
 1675 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15206
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.832
_diffrn_reflns_theta_min         3.648
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.341
_exptl_absorpt_correction_T_max  0.6416
_exptl_absorpt_correction_T_min  0.1503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0587
_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)+(0.1206P)²+1.3411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6118
_reflns_number_total             7424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05287j2.cif
_cod_data_source_block           sv0919
_cod_original_cell_volume        2050.9(7)
_cod_database_code               7129236
_shelx_shelxl_version_number     2014/7
_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   0.710
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C35(H35), C38(H38), C39(H39)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C17(H17A,H17B), C36(H36A,H36B), C37(H37A,H37B), C40(H40A,
 H40B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.60215(3) 0.80442(3) 0.36466(2) 0.02119(14) Uani 1 1 d . . . . .
Cl1 Cl 0.68077(10) 0.91309(10) 0.53817(8) 0.0282(3) Uani 1 1 d . . . . .
P1 P 0.76737(10) 0.63215(10) 0.05538(9) 0.0220(3) Uani 1 1 d . . . . .
N1 N 0.8113(3) 0.7531(3) 0.3047(3) 0.0204(8) Uani 1 1 d . . . . .
C1 C 0.7575(4) 0.8315(4) 0.3139(3) 0.0206(9) Uani 1 1 d . . . . .
Fe02 Fe 0.99100(6) 0.85530(6) 0.19163(5) 0.02038(19) Uani 1 1 d . . . . .
N2 N 0.8019(3) 0.9280(3) 0.2878(3) 0.0217(8) Uani 1 1 d . . . . .
C2 C 0.9033(4) 0.9565(4) 0.2417(3) 0.0221(10) Uani 1 1 d . . . . .
C3 C 1.0122(4) 1.0100(4) 0.2934(4) 0.0262(10) Uani 1 1 d . . . . .
H3 H 1.0319 1.0334 0.3654 0.031 Uiso 1 1 calc R . . . .
C4 C 1.0857(5) 1.0218(4) 0.2185(4) 0.0315(11) Uani 1 1 d . . . . .
H4 H 1.1637 1.0530 0.2315 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0233(5) 0.9790(4) 0.1206(4) 0.0309(11) Uani 1 1 d . . . . .
H5 H 1.0524 0.9758 0.0569 0.037 Uiso 1 1 calc R . . . .
C6 C 0.9086(4) 0.9414(4) 0.1348(4) 0.0254(10) Uani 1 1 d . . . . .
H6 H 0.8479 0.9120 0.0830 0.030 Uiso 1 1 calc R . . . .
C7 C 0.9048(4) 0.7418(4) 0.2495(3) 0.0210(9) Uani 1 1 d . . . . .
C8 C 1.0183(4) 0.7764(4) 0.2895(4) 0.0256(10) Uani 1 1 d . . . . .
H8 H 1.0469 0.8101 0.3598 0.031 Uiso 1 1 calc R . . . .
C9 C 1.0805(4) 0.7515(4) 0.2058(4) 0.0263(10) Uani 1 1 d . . . . .
H9 H 1.1584 0.7678 0.2103 0.032 Uiso 1 1 calc R . . . .
C10 C 1.0080(4) 0.6989(4) 0.1148(4) 0.0257(10) Uani 1 1 d . . . . .
H10 H 1.0290 0.6732 0.0480 0.031 Uiso 1 1 calc R . . . .
C11 C 0.8972(4) 0.6899(4) 0.1389(3) 0.0216(10) Uani 1 1 d . . . . .
C12 C 0.7538(4) 0.6496(4) 0.3326(3) 0.0237(10) Uani 1 1 d . . . . .
H12A H 0.7409 0.5828 0.2702 0.028 Uiso 1 1 calc R . . . .
H12B H 0.6805 0.6553 0.3518 0.028 Uiso 1 1 calc R . . . .
C13 C 0.8100(4) 0.6243(4) 0.4198(4) 0.0250(10) Uani 1 1 d . . . . .
C14 C 0.8981(5) 0.5671(5) 0.3850(4) 0.0314(11) Uani 1 1 d . . . . .
H14A H 0.8681 0.5014 0.3233 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.9215 0.5415 0.4397 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.9617 0.6217 0.3697 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.7159(5) 0.5380(5) 0.4506(4) 0.0367(13) Uani 1 1 d . . . . .
H15A H 0.6843 0.4702 0.3909 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.6584 0.5731 0.4754 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.7452 0.5160 0.5051 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.8567(5) 0.7308(4) 0.5110(4) 0.0295(11) Uani 1 1 d . . . . .
H16A H 0.8846 0.7107 0.5674 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.7985 0.7659 0.5331 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.9171 0.7849 0.4914 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.7320(4) 1.0012(4) 0.2864(4) 0.0235(10) Uani 1 1 d . . . . .
H17A H 0.6636 0.9722 0.3162 0.028 Uiso 1 1 calc R . . . .
H17B H 0.7104 0.9903 0.2137 0.028 Uiso 1 1 calc R . . . .
C18 C 0.7786(4) 1.1304(4) 0.3418(4) 0.0270(11) Uani 1 1 d . . . . .
C19 C 0.8679(5) 1.1933(4) 0.2878(4) 0.0335(12) Uani 1 1 d . . . . .
H19A H 0.8425 1.1705 0.2147 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.9358 1.1738 0.2959 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.8825 1.2758 0.3184 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.6782(5) 1.1734(5) 0.3394(4) 0.0346(12) Uani 1 1 d . . . . .
H20A H 0.6504 1.1583 0.2681 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.6999 1.2556 0.3754 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.6201 1.1337 0.3733 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.8221(5) 1.1530(4) 0.4525(4) 0.0334(12) Uani 1 1 d . . . . .
H21A H 0.7615 1.1218 0.4888 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.8531 1.2354 0.4863 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.8795 1.1164 0.4534 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.8200(4) 0.6125(4) -0.0703(3) 0.0240(10) Uani 1 1 d . . . . .
C23 C 0.8169(5) 0.6903(4) -0.1204(4) 0.0285(11) Uani 1 1 d . . . . .
H23 H 0.7898 0.7522 -0.0884 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8532(5) 0.6789(5) -0.2174(4) 0.0378(13) Uani 1 1 d . . . . .
H24 H 0.8491 0.7317 -0.2517 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8949(5) 0.5911(4) -0.2630(4) 0.0318(12) Uani 1 1 d . . . . .
H25 H 0.9205 0.5839 -0.3286 0.038 Uiso 1 1 calc R . . . .
C26 C 0.8995(4) 0.5134(4) -0.2139(4) 0.0294(11) Uani 1 1 d . . . . .
H26 H 0.9289 0.4532 -0.2452 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8611(4) 0.5234(4) -0.1184(4) 0.0259(10) Uani 1 1 d . . . . .
H27 H 0.8629 0.4687 -0.0855 0.031 Uiso 1 1 calc R . . . .
C28 C 0.7215(4) 0.4859(4) 0.0626(3) 0.0263(10) Uani 1 1 d . . . . .
C29 C 0.6093(5) 0.4289(4) 0.0435(4) 0.0300(11) Uani 1 1 d . . . . .
H29 H 0.5612 0.4637 0.0214 0.036 Uiso 1 1 calc R . . . .
C30 C 0.5651(6) 0.3225(5) 0.0556(4) 0.0411(14) Uani 1 1 d . . . . .
H30 H 0.4879 0.2851 0.0424 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6350(6) 0.2723(5) 0.0870(4) 0.0449(16) Uani 1 1 d . . . . .
H31 H 0.6061 0.1999 0.0965 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7481(6) 0.3273(5) 0.1050(4) 0.0413(14) Uani 1 1 d . . . . .
H32 H 0.7955 0.2912 0.1262 0.050 Uiso 1 1 calc R . . . .
C33 C 0.7926(5) 0.4315(4) 0.0929(4) 0.0306(11) Uani 1 1 d . . . . .
H33 H 0.8701 0.4672 0.1046 0.037 Uiso 1 1 calc R . . . .
C34 C 0.5294(4) 0.7725(4) 0.2147(3) 0.0268(10) Uani 1 1 d . . . . .
H34 H 0.5832 0.7973 0.1677 0.032 Uiso 1 1 calc R . . . .
C35 C 0.5276(4) 0.6691(4) 0.2271(4) 0.0262(10) Uani 1 1 d . . . . .
H35 H 0.5811 0.6341 0.1878 0.031 Uiso 1 1 calc R . . . .
C36 C 0.4254(4) 0.5822(4) 0.2427(4) 0.0319(12) Uani 1 1 d . . . . .
H36A H 0.4315 0.5048 0.2112 0.038 Uiso 1 1 calc R . . . .
H36B H 0.3599 0.5871 0.2067 0.038 Uiso 1 1 calc R . . . .
C37 C 0.4075(5) 0.5993(5) 0.3569(4) 0.0371(13) Uani 1 1 d . . . . .
H37A H 0.3275 0.5721 0.3624 0.045 Uiso 1 1 calc R . . . .
H37B H 0.4433 0.5524 0.3825 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4534(4) 0.7221(5) 0.4235(4) 0.0312(11) Uani 1 1 d . . . . .
H38 H 0.4636 0.7320 0.4984 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4368(4) 0.8138(5) 0.4030(4) 0.0317(12) Uani 1 1 d . . . . .
H39 H 0.4372 0.8784 0.4654 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3643(5) 0.8034(5) 0.3101(4) 0.0371(13) Uani 1 1 d . . . . .
H40A H 0.3255 0.8618 0.3291 0.045 Uiso 1 1 calc R . . . .
H40B H 0.3079 0.7274 0.2879 0.045 Uiso 1 1 calc R . . . .
C41 C 0.4314(5) 0.8186(5) 0.2200(4) 0.0316(11) Uani 1 1 d . . . . .
H41A H 0.3822 0.7790 0.1549 0.038 Uiso 1 1 calc R . . . .
H41B H 0.4584 0.9007 0.2270 0.038 Uiso 1 1 calc R . . . .
O1 O 0.6941(4) 0.9019(4) -0.0678(3) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.6619 0.8708 -0.1278 0.075 Uiso 1 1 calc GR . . . .
O2 O 0.6175(5) 0.8257(4) -0.2726(3) 0.0613(14) Uani 1 1 d . . . . .
H2 H 0.6211 0.8517 -0.3221 0.092 Uiso 1 1 calc GR . . . .
C42 C 0.6812(8) 1.0095(7) -0.0277(6) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.7346 1.0638 -0.0534 0.103 Uiso 1 1 calc GR . . . .
H42B H 0.6937 1.0340 0.0473 0.103 Uiso 1 1 calc GR . . . .
H42C H 0.6061 1.0064 -0.0488 0.103 Uiso 1 1 calc GR . . . .
C43 C 0.5727(6) 0.7074(5) -0.3088(5) 0.0478(15) Uani 1 1 d . . . . .
H43A H 0.6262 0.6740 -0.3461 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.5052 0.6865 -0.3549 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.5550 0.6785 -0.2507 0.072 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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
C1 Rh1 Cl1 91.22(12) . . ?
C1 Rh1 C34 90.41(18) . . ?
C1 Rh1 C35 92.63(19) . . ?
C1 Rh1 C38 159.1(2) . . ?
C1 Rh1 C39 164.5(2) . . ?
C34 Rh1 Cl1 157.50(14) . . ?
C34 Rh1 C35 38.13(19) . . ?
C34 Rh1 C38 97.2(2) . . ?
C34 Rh1 C39 81.7(2) . . ?
C35 Rh1 Cl1 163.90(14) . . ?
C35 Rh1 C38 81.8(2) . . ?
C35 Rh1 C39 89.3(2) . . ?
C38 Rh1 Cl1 89.09(14) . . ?
C38 Rh1 C39 36.3(2) . . ?
C39 Rh1 Cl1 91.16(14) . . ?
C11 P1 C22 100.1(2) . . ?
C11 P1 C28 100.4(2) . . ?
C22 P1 C28 102.8(2) . . ?
C1 N1 C7 128.2(4) . . ?
C1 N1 C12 116.9(4) . . ?
C7 N1 C12 113.2(4) . . ?
N1 C1 Rh1 120.0(3) . . ?
N1 C1 N2 121.4(4) . . ?
N2 C1 Rh1 118.5(3) . . ?
C2 Fe02 C3 42.4(2) . . ?
C2 Fe02 C4 70.1(2) . . ?
C2 Fe02 C5 70.3(2) . . ?
C2 Fe02 C6 42.18(19) . . ?
C2 Fe02 C7 92.8(2) . . ?
C2 Fe02 C8 113.6(2) . . ?
C2 Fe02 C9 154.2(2) . . ?
C2 Fe02 C10 152.4(2) . . ?
C2 Fe02 C11 111.99(19) . . ?
C3 Fe02 C4 40.7(2) . . ?
C3 Fe02 C5 69.0(2) . . ?
C3 Fe02 C6 70.1(2) . . ?
C3 Fe02 C9 122.9(2) . . ?
C3 Fe02 C10 163.0(2) . . ?
C3 Fe02 C11 146.8(2) . . ?
C4 Fe02 C5 40.4(2) . . ?
C6 Fe02 C4 69.0(2) . . ?
C6 Fe02 C5 41.2(2) . . ?
C6 Fe02 C9 163.6(2) . . ?
C6 Fe02 C10 126.1(2) . . ?
C7 Fe02 C3 108.0(2) . . ?
C7 Fe02 C4 146.8(2) . . ?
C7 Fe02 C5 158.3(2) . . ?
C7 Fe02 C6 117.1(2) . . ?
C7 Fe02 C8 42.6(2) . . ?
C7 Fe02 C9 70.6(2) . . ?
C7 Fe02 C10 70.50(19) . . ?
C7 Fe02 C11 42.98(18) . . ?
C8 Fe02 C3 98.1(2) . . ?
C8 Fe02 C4 117.7(2) . . ?
C8 Fe02 C5 156.9(2) . . ?
C8 Fe02 C6 153.7(2) . . ?
C8 Fe02 C9 41.1(2) . . ?
C8 Fe02 C10 69.04(19) . . ?
C8 Fe02 C11 71.03(19) . . ?
C9 Fe02 C4 113.3(2) . . ?
C9 Fe02 C5 129.9(2) . . ?
C9 Fe02 C10 40.2(2) . . ?
C10 Fe02 C4 134.9(2) . . ?
C10 Fe02 C5 118.8(2) . . ?
C11 Fe02 C4 169.9(2) . . ?
C11 Fe02 C5 130.1(2) . . ?
C11 Fe02 C6 105.5(2) . . ?
C11 Fe02 C9 69.5(2) . . ?
C11 Fe02 C10 41.1(2) . . ?
C1 N2 C2 126.7(4) . . ?
C1 N2 C17 118.1(4) . . ?
C2 N2 C17 114.0(4) . . ?
N2 C2 Fe02 125.1(3) . . ?
C3 C2 Fe02 71.4(3) . . ?
C3 C2 N2 127.0(4) . . ?
C3 C2 C6 108.5(4) . . ?
C6 C2 Fe02 72.3(3) . . ?
C6 C2 N2 124.3(4) . . ?
Fe02 C3 H3 127.6 . . ?
C2 C3 Fe02 66.2(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe02 71.6(3) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 H3 126.1 . . ?
Fe02 C4 H4 128.3 . . ?
C3 C4 Fe02 67.7(3) . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.6(5) . . ?
C5 C4 Fe02 69.8(3) . . ?
C5 C4 H4 125.7 . . ?
Fe02 C5 H5 127.6 . . ?
C4 C5 Fe02 69.8(3) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 C6 108.1(5) . . ?
C6 C5 Fe02 68.2(3) . . ?
C6 C5 H5 126.0 . . ?
Fe02 C6 H6 128.8 . . ?
C2 C6 Fe02 65.6(3) . . ?
C2 C6 C5 106.9(4) . . ?
C2 C6 H6 126.5 . . ?
C5 C6 Fe02 70.6(3) . . ?
C5 C6 H6 126.5 . . ?
N1 C7 Fe02 124.0(3) . . ?
N1 C7 C11 123.9(4) . . ?
C8 C7 N1 128.3(4) . . ?
C8 C7 Fe02 70.5(3) . . ?
C8 C7 C11 107.9(4) . . ?
C11 C7 Fe02 71.4(3) . . ?
Fe02 C8 H8 127.5 . . ?
C7 C8 Fe02 66.9(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe02 71.1(3) . . ?
C9 C8 C7 107.9(4) . . ?
C9 C8 H8 126.1 . . ?
Fe02 C9 H9 127.6 . . ?
C8 C9 Fe02 67.8(3) . . ?
C8 C9 H9 125.6 . . ?
C10 C9 Fe02 70.5(3) . . ?
C10 C9 C8 108.8(5) . . ?
C10 C9 H9 125.6 . . ?
Fe02 C10 H10 128.7 . . ?
C9 C10 Fe02 69.3(3) . . ?
C9 C10 H10 125.4 . . ?
C9 C10 C11 109.2(4) . . ?
C11 C10 Fe02 68.3(3) . . ?
C11 C10 H10 125.4 . . ?
P1 C11 Fe02 126.5(2) . . ?
C7 C11 P1 123.4(4) . . ?
C7 C11 Fe02 65.6(2) . . ?
C10 C11 P1 130.5(3) . . ?
C10 C11 Fe02 70.6(3) . . ?
C10 C11 C7 106.2(4) . . ?
N1 C12 H12A 107.7 . . ?
N1 C12 H12B 107.7 . . ?
N1 C12 C13 118.6(4) . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 H12A 107.7 . . ?
C13 C12 H12B 107.7 . . ?
C14 C13 C12 113.3(4) . . ?
C14 C13 C15 107.4(4) . . ?
C15 C13 C12 104.2(4) . . ?
C16 C13 C12 111.5(4) . . ?
C16 C13 C14 110.5(4) . . ?
C16 C13 C15 109.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 107.6 . . ?
N2 C17 H17B 107.6 . . ?
N2 C17 C18 119.0(4) . . ?
H17A C17 H17B 107.0 . . ?
C18 C17 H17A 107.6 . . ?
C18 C17 H17B 107.6 . . ?
C19 C18 C17 113.9(4) . . ?
C19 C18 C20 108.4(4) . . ?
C20 C18 C17 103.8(4) . . ?
C21 C18 C17 110.3(4) . . ?
C21 C18 C19 110.3(4) . . ?
C21 C18 C20 109.9(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P1 117.8(4) . . ?
C23 C22 C27 118.4(4) . . ?
C27 C22 P1 123.8(4) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(5) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.8(5) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P1 117.4(4) . . ?
C29 C28 C33 118.3(5) . . ?
C33 C28 P1 124.1(4) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(5) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.8(6) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 H33 120.5 . . ?
C32 C33 C28 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
Rh1 C34 H34 114.0 . . ?
C35 C34 Rh1 71.4(3) . . ?
C35 C34 H34 114.0 . . ?
C35 C34 C41 125.4(5) . . ?
C41 C34 Rh1 110.1(3) . . ?
C41 C34 H34 114.0 . . ?
Rh1 C35 H35 113.7 . . ?
C34 C35 Rh1 70.4(3) . . ?
C34 C35 H35 113.7 . . ?
C34 C35 C36 124.7(5) . . ?
C36 C35 Rh1 113.1(3) . . ?
C36 C35 H35 113.7 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C35 C36 C37 113.5(4) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 C36 112.9(4) . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
Rh1 C38 H38 113.8 . . ?
C37 C38 Rh1 109.2(4) . . ?
C37 C38 H38 113.8 . . ?
C39 C38 Rh1 72.7(3) . . ?
C39 C38 C37 125.8(5) . . ?
C39 C38 H38 113.8 . . ?
Rh1 C39 H39 114.4 . . ?
C38 C39 Rh1 71.1(3) . . ?
C38 C39 H39 114.4 . . ?
C38 C39 C40 123.2(5) . . ?
C40 C39 Rh1 111.7(4) . . ?
C40 C39 H39 114.4 . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C39 C40 C41 112.1(5) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C34 C41 C40 113.1(4) . . ?
C34 C41 H41A 109.0 . . ?
C34 C41 H41B 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 O1 H1 109.5 . . ?
C43 O2 H2 109.5 . . ?
O1 C42 H42A 109.5 . . ?
O1 C42 H42B 109.5 . . ?
O1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O2 C43 H43A 109.5 . . ?
O2 C43 H43B 109.5 . . ?
O2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
Rh1 Cl1 2.4045(12) . ?
Rh1 C1 2.075(5) . ?
Rh1 C34 2.120(5) . ?
Rh1 C35 2.132(5) . ?
Rh1 C38 2.184(5) . ?
Rh1 C39 2.205(5) . ?
P1 C11 1.825(5) . ?
P1 C22 1.835(5) . ?
P1 C28 1.842(5) . ?
N1 C1 1.354(6) . ?
N1 C7 1.440(6) . ?
N1 C12 1.489(6) . ?
C1 N2 1.367(6) . ?
Fe02 C2 1.936(5) . ?
Fe02 C3 2.006(5) . ?
Fe02 C4 2.057(5) . ?
Fe02 C5 2.058(5) . ?
Fe02 C6 2.026(5) . ?
Fe02 C7 1.945(5) . ?
Fe02 C8 1.994(5) . ?
Fe02 C9 2.037(5) . ?
Fe02 C10 2.054(5) . ?
Fe02 C11 2.023(4) . ?
N2 C2 1.447(6) . ?
N2 C17 1.474(6) . ?
C2 C3 1.426(7) . ?
C2 C6 1.428(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.436(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(7) . ?
C7 C11 1.456(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.433(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.548(6) . ?
C13 C14 1.520(7) . ?
C13 C15 1.545(7) . ?
C13 C16 1.515(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(6) . ?
C18 C19 1.535(7) . ?
C18 C20 1.536(8) . ?
C18 C21 1.524(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.384(7) . ?
C22 C27 1.390(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 C33 1.419(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(8) . ?
C33 H33 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.389(7) . ?
C34 C41 1.522(7) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.547(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.366(8) . ?
C39 H39 1.0000 . ?
C39 C40 1.514(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.543(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
O1 H1 0.8400 . ?
O1 C42 1.391(8) . ?
O2 H2 0.8400 . ?
O2 C43 1.394(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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
O1 H1 O2 0.84 1.93 2.748(6) 166.3 .
