#------------------------------------------------------------------------------
#$Date: 2022-01-19 00:53:12 +0100 (Wed 19 de Jan de 2022) $
#$Revision: 272114 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/93/7709309.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_7709309
loop_
_publ_author_name
'Wang, Yilun'
'Sun, Yue'
'Bai, Wei'
'Zhou, Yan'
'Bao, Xiao'
'Yang, Li'
_publ_section_title
;
 Synthesis, Structure and Aromaticity of Metallapyridinium Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04096K
_journal_year                    2022
_chemical_formula_moiety         'C48 H45 Cl3 N P3 Re, C3 H6 O, C24 H20 B'
_chemical_formula_sum            'C75 H71 B Cl3 N O P3 Re'
_chemical_formula_weight         1398.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2021-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-24 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.1640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2784(8)
_cell_length_b                   22.0302(9)
_cell_length_c                   17.0720(7)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.39
_cell_volume                     6964.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60184
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         15113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0507
_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)+(0.0479P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9416
_reflns_number_total             15113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04096k2.cif
_cod_data_source_block           baiwei12
_cod_database_code               7709309
_shelxl_version_number           2013-2
_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   0.827
_shelx_estimated_absorpt_t_min   0.545
_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. Others
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) H3SC(0.5) O2S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1A)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C48(H48A,H48B,H48C), C1S(H1SA,H1SB,
 H1SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Re1 Re 0.64258(2) 0.85955(2) 0.46595(2) 0.02982(7) Uani 1 1 d . . . . .
Cl1 Cl 0.55477(8) 0.79699(6) 0.51343(8) 0.0453(4) Uani 1 1 d . . . . .
Cl2 Cl 0.62104(7) 0.93539(6) 0.56195(7) 0.0403(3) Uani 1 1 d . . . . .
Cl3 Cl 0.73315(7) 0.81982(6) 0.58103(7) 0.0417(3) Uani 1 1 d . . . . .
P1 P 0.66020(8) 0.67805(6) 0.32993(8) 0.0341(3) Uani 1 1 d . . . . .
P2 P 0.53513(8) 0.90063(7) 0.37102(8) 0.0369(3) Uani 1 1 d . . . . .
P3 P 0.80265(8) 0.94835(6) 0.49542(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.6432(2) 0.7812(2) 0.4074(2) 0.0316(10) Uani 1 1 d . . . . .
H1 H 0.628(3) 0.755(3) 0.435(4) 0.07(2) Uiso 1 1 d . . . . .
C1 C 0.7105(3) 0.9334(2) 0.4432(3) 0.0296(12) Uani 1 1 d . . . . .
H1A H 0.6827 0.9705 0.4192 0.035 Uiso 1 1 calc R . . . .
C2 C 0.6939(3) 0.8815(2) 0.3917(3) 0.0317(12) Uani 1 1 d . . . . .
C3 C 0.7122(3) 0.8596(2) 0.3204(3) 0.0294(11) Uani 1 1 d . . . . .
C4 C 0.7034(3) 0.7971(2) 0.3015(3) 0.0322(12) Uani 1 1 d . . . . .
C5 C 0.6698(3) 0.7592(2) 0.3491(3) 0.0321(12) Uani 1 1 d . . . . .
C6 C 0.7389(3) 0.8982(2) 0.2704(3) 0.0361(13) Uani 1 1 d . . . . .
H6 H 0.7431 0.9404 0.2820 0.043 Uiso 1 1 calc R . . . .
C7 C 0.7590(3) 0.8759(3) 0.2051(3) 0.0457(15) Uani 1 1 d . . . . .
H7 H 0.7775 0.9025 0.1719 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7521(3) 0.8137(3) 0.1876(3) 0.0448(15) Uani 1 1 d . . . . .
H8 H 0.7659 0.7979 0.1423 0.054 Uiso 1 1 calc R . . . .
C9 C 0.7257(3) 0.7756(2) 0.2356(3) 0.0400(14) Uani 1 1 d . . . . .
H9 H 0.7223 0.7334 0.2237 0.048 Uiso 1 1 calc R . . . .
C10 C 0.7471(3) 0.6450(2) 0.3462(3) 0.0377(13) Uani 1 1 d . . . . .
C11 C 0.8053(3) 0.6686(3) 0.4071(3) 0.0483(15) Uani 1 1 d . . . . .
H11 H 0.7985 0.7032 0.4374 0.058 Uiso 1 1 calc R . . . .
C12 C 0.8726(4) 0.6417(3) 0.4231(4) 0.0591(18) Uani 1 1 d . . . . .
H12 H 0.9123 0.6579 0.4640 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8817(4) 0.5906(3) 0.3788(4) 0.0637(19) Uani 1 1 d . . . . .
H13 H 0.9276 0.5715 0.3904 0.076 Uiso 1 1 calc R . . . .
C14 C 0.8246(4) 0.5675(3) 0.3183(4) 0.0551(17) Uani 1 1 d . . . . .
H14 H 0.8312 0.5326 0.2884 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7578(3) 0.5953(3) 0.3013(3) 0.0500(16) Uani 1 1 d . . . . .
H15 H 0.7190 0.5802 0.2584 0.060 Uiso 1 1 calc R . . . .
C16 C 0.6165(3) 0.6471(2) 0.4005(3) 0.0391(13) Uani 1 1 d . . . . .
C17 C 0.6570(4) 0.6153(3) 0.4695(4) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.7078 0.6110 0.4800 0.080 Uiso 1 1 calc R . . . .
C18 C 0.6216(5) 0.5904(4) 0.5215(4) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.6484 0.5685 0.5680 0.105 Uiso 1 1 calc R . . . .
C19 C 0.5480(5) 0.5965(4) 0.5075(4) 0.075(2) Uani 1 1 d . . . . .
H19 H 0.5246 0.5796 0.5446 0.090 Uiso 1 1 calc R . . . .
C20 C 0.5094(4) 0.6268(3) 0.4409(5) 0.074(2) Uani 1 1 d . . . . .
H20 H 0.4585 0.6303 0.4303 0.089 Uiso 1 1 calc R . . . .
C21 C 0.5439(4) 0.6528(3) 0.3876(4) 0.0636(19) Uani 1 1 d . . . . .
H21 H 0.5165 0.6749 0.3415 0.076 Uiso 1 1 calc R . . . .
C22 C 0.6048(3) 0.6610(3) 0.2296(3) 0.0475(15) Uani 1 1 d . . . . .
H22A H 0.5962 0.6171 0.2245 0.071 Uiso 1 1 calc GR . . . .
H22B H 0.6292 0.6742 0.1893 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.5585 0.6823 0.2200 0.071 Uiso 1 1 calc GR . . . .
C23 C 0.4939(3) 0.8509(3) 0.2847(3) 0.0434(14) Uani 1 1 d . . . . .
C24 C 0.5310(3) 0.8358(3) 0.2290(3) 0.0513(16) Uani 1 1 d . . . . .
H24 H 0.5779 0.8519 0.2347 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4993(4) 0.7965(3) 0.1638(4) 0.068(2) Uani 1 1 d . . . . .
H25 H 0.5240 0.7876 0.1242 0.082 Uiso 1 1 calc R . . . .
C26 C 0.4344(5) 0.7714(4) 0.1571(5) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.4137 0.7446 0.1132 0.099 Uiso 1 1 calc R . . . .
C27 C 0.3985(5) 0.7844(4) 0.2131(6) 0.100(3) Uani 1 1 d . . . . .
H27 H 0.3528 0.7661 0.2084 0.120 Uiso 1 1 calc R . . . .
C28 C 0.4280(4) 0.8248(3) 0.2787(4) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.4026 0.8337 0.3176 0.085 Uiso 1 1 calc R . . . .
C29 C 0.4627(3) 0.9165(3) 0.4155(3) 0.0512(16) Uani 1 1 d . . . . .
H29A H 0.4451 0.8783 0.4325 0.077 Uiso 1 1 calc GR . . . .
H29B H 0.4233 0.9368 0.3752 0.077 Uiso 1 1 calc GR . . . .
H29C H 0.4804 0.9429 0.4631 0.077 Uiso 1 1 calc GR . . . .
C30 C 0.5507(3) 0.9743(3) 0.3294(3) 0.0430(14) Uani 1 1 d . . . . .
C31 C 0.5491(4) 1.0254(3) 0.3757(4) 0.0627(19) Uani 1 1 d . . . . .
H31 H 0.5347 1.0217 0.4244 0.075 Uiso 1 1 calc R . . . .
C32 C 0.5679(4) 1.0818(3) 0.3531(5) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.5674 1.1161 0.3866 0.092 Uiso 1 1 calc R . . . .
C33 C 0.5870(4) 1.0879(4) 0.2834(6) 0.083(2) Uani 1 1 d . . . . .
H33 H 0.5987 1.1269 0.2671 0.099 Uiso 1 1 calc R . . . .
C34 C 0.5896(5) 1.0389(4) 0.2362(5) 0.101(3) Uani 1 1 d . . . . .
H34 H 0.6051 1.0437 0.1884 0.121 Uiso 1 1 calc R . . . .
C35 C 0.5697(4) 0.9809(3) 0.2573(4) 0.073(2) Uani 1 1 d . . . . .
H35 H 0.5693 0.9470 0.2227 0.088 Uiso 1 1 calc R . . . .
C36 C 0.8275(3) 1.0180(2) 0.4559(3) 0.0356(13) Uani 1 1 d . . . . .
C37 C 0.7790(3) 1.0520(2) 0.3953(3) 0.0453(15) Uani 1 1 d . . . . .
H37 H 0.7310 1.0380 0.3728 0.054 Uiso 1 1 calc R . . . .
C38 C 0.8012(4) 1.1063(3) 0.3683(4) 0.0622(19) Uani 1 1 d . . . . .
H38 H 0.7680 1.1295 0.3278 0.075 Uiso 1 1 calc R . . . .
C39 C 0.8693(5) 1.1260(3) 0.3989(4) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.8834 1.1634 0.3804 0.076 Uiso 1 1 calc R . . . .
C40 C 0.9185(4) 1.0930(3) 0.4563(4) 0.0562(17) Uani 1 1 d . . . . .
H40 H 0.9669 1.1068 0.4759 0.067 Uiso 1 1 calc R . . . .
C41 C 0.8980(3) 1.0401(3) 0.4854(3) 0.0445(14) Uani 1 1 d . . . . .
H41 H 0.9322 1.0180 0.5263 0.053 Uiso 1 1 calc R . . . .
C42 C 0.8622(3) 0.8909(2) 0.4772(3) 0.0319(12) Uani 1 1 d . . . . .
C43 C 0.8860(3) 0.8950(3) 0.4070(3) 0.0407(14) Uani 1 1 d . . . . .
H43 H 0.8742 0.9295 0.3724 0.049 Uiso 1 1 calc R . . . .
C44 C 0.9273(3) 0.8482(3) 0.3882(3) 0.0449(15) Uani 1 1 d . . . . .
H44 H 0.9428 0.8503 0.3401 0.054 Uiso 1 1 calc R . . . .
C45 C 0.9456(3) 0.7988(3) 0.4393(3) 0.0462(15) Uani 1 1 d . . . . .
H45 H 0.9720 0.7661 0.4251 0.055 Uiso 1 1 calc R . . . .
C46 C 0.9258(3) 0.7964(3) 0.5115(4) 0.0487(15) Uani 1 1 d . . . . .
H46 H 0.9410 0.7634 0.5480 0.058 Uiso 1 1 calc R . . . .
C47 C 0.8839(3) 0.8422(3) 0.5299(3) 0.0414(14) Uani 1 1 d . . . . .
H47 H 0.8699 0.8403 0.5789 0.050 Uiso 1 1 calc R . . . .
C48 C 0.8163(3) 0.9590(3) 0.6032(3) 0.0441(14) Uani 1 1 d . . . . .
H48A H 0.7869 0.9932 0.6122 0.066 Uiso 1 1 calc GR . . . .
H48B H 0.8674 0.9674 0.6294 0.066 Uiso 1 1 calc GR . . . .
H48C H 0.8019 0.9220 0.6267 0.066 Uiso 1 1 calc GR . . . .
O1S O 0.3355(5) 0.6753(5) 0.3204(6) 0.085(3) Uani 0.5 1 d . . P . .
C1S C 0.3529(7) 0.7316(6) 0.4370(7) 0.067(4) Uani 0.5 1 d . . P . .
H1SA H 0.3570 0.7094 0.4878 0.100 Uiso 0.5 1 calc GR . P . .
H1SB H 0.3303 0.7711 0.4393 0.100 Uiso 0.5 1 calc GR . P . .
H1SC H 0.4012 0.7376 0.4299 0.100 Uiso 0.5 1 calc GR . P . .
C2S C 0.3086(6) 0.6965(5) 0.3680(6) 0.038(3) Uani 0.5 1 d . . P . .
C3S C 0.2367(9) 0.6868(9) 0.3649(9) 0.108(6) Uani 0.5 1 d . . P . .
H3SA H 0.2080 0.7221 0.3402 0.162 Uiso 0.5 1 calc GR . P . .
H3SB H 0.2325 0.6807 0.4202 0.162 Uiso 0.5 1 calc GR . P . .
H3SC H 0.2190 0.6506 0.3320 0.162 Uiso 0.5 1 calc GR . P . .
O2S O 0.3656(6) 0.5748(7) 0.5137(9) 0.126(5) Uani 0.5 1 d . . P . .
C4S C 0.3833(10) 0.5328(7) 0.6358(11) 0.120(8) Uani 0.5 1 d . . P . .
H4SA H 0.3704 0.4897 0.6337 0.180 Uiso 0.5 1 calc GR . P . .
H4SB H 0.3720 0.5519 0.6827 0.180 Uiso 0.5 1 calc GR . P . .
H4SC H 0.4351 0.5369 0.6414 0.180 Uiso 0.5 1 calc GR . P . .
C5S C 0.3450(8) 0.5607(7) 0.5659(11) 0.069(4) Uani 0.5 1 d . . P . .
C6S C 0.2719(12) 0.5714(19) 0.5572(14) 0.28(2) Uani 0.5 1 d . . P . .
H6SA H 0.2669 0.6051 0.5929 0.419 Uiso 0.5 1 calc GR . P . .
H6SB H 0.2497 0.5348 0.5723 0.419 Uiso 0.5 1 calc GR . P . .
H6SC H 0.2477 0.5820 0.5004 0.419 Uiso 0.5 1 calc GR . P . .
C49 C 1.0615(3) 0.6312(2) 0.6100(3) 0.0364(13) Uani 1 1 d . . . . .
C50 C 1.0739(3) 0.6804(3) 0.5633(3) 0.0483(15) Uani 1 1 d . . . . .
H50 H 1.0742 0.7203 0.5845 0.058 Uiso 1 1 calc R . . . .
C51 C 1.0857(3) 0.6727(3) 0.4866(3) 0.0545(17) Uani 1 1 d . . . . .
H51 H 1.0942 0.7071 0.4570 0.065 Uiso 1 1 calc R . . . .
C52 C 1.0849(3) 0.6159(3) 0.4544(4) 0.0589(18) Uani 1 1 d . . . . .
H52 H 1.0921 0.6106 0.4020 0.071 Uiso 1 1 calc R . . . .
C53 C 1.0740(3) 0.5671(3) 0.4978(3) 0.0534(16) Uani 1 1 d . . . . .
H53 H 1.0747 0.5274 0.4762 0.064 Uiso 1 1 calc R . . . .
C54 C 1.0618(3) 0.5746(3) 0.5724(3) 0.0463(15) Uani 1 1 d . . . . .
H54 H 1.0530 0.5395 0.6005 0.056 Uiso 1 1 calc R . . . .
C55 C 1.1284(3) 0.6284(2) 0.7685(3) 0.0400(14) Uani 1 1 d . . . . .
C56 C 1.1883(3) 0.6021(3) 0.7525(4) 0.0502(16) Uani 1 1 d . . . . .
H56 H 1.1845 0.5894 0.6983 0.060 Uiso 1 1 calc R . . . .
C57 C 1.2533(3) 0.5935(3) 0.8112(4) 0.0588(18) Uani 1 1 d . . . . .
H57 H 1.2929 0.5760 0.7963 0.071 Uiso 1 1 calc R . . . .
C58 C 1.2612(4) 0.6097(3) 0.8902(4) 0.0637(19) Uani 1 1 d . . . . .
H58 H 1.3056 0.6032 0.9307 0.076 Uiso 1 1 calc R . . . .
C59 C 1.2036(4) 0.6355(3) 0.9101(3) 0.0563(17) Uani 1 1 d . . . . .
H59 H 1.2081 0.6470 0.9649 0.068 Uiso 1 1 calc R . . . .
C60 C 1.1393(3) 0.6451(3) 0.8512(3) 0.0466(15) Uani 1 1 d . . . . .
H60 H 1.1006 0.6636 0.8667 0.056 Uiso 1 1 calc R . . . .
C61 C 0.9947(3) 0.5835(2) 0.7114(3) 0.0385(13) Uani 1 1 d . . . . .
C62 C 1.0068(3) 0.5444(3) 0.7793(3) 0.0496(16) Uani 1 1 d . . . . .
H62 H 1.0494 0.5500 0.8229 0.060 Uiso 1 1 calc R . . . .
C63 C 0.9604(4) 0.4987(3) 0.7860(4) 0.0656(19) Uani 1 1 d . . . . .
H63 H 0.9718 0.4739 0.8334 0.079 Uiso 1 1 calc R . . . .
C64 C 0.8994(4) 0.4883(3) 0.7270(5) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.8676 0.4566 0.7319 0.080 Uiso 1 1 calc R . . . .
C65 C 0.8836(3) 0.5254(3) 0.6578(4) 0.0571(17) Uani 1 1 d . . . . .
H65 H 0.8404 0.5191 0.6154 0.069 Uiso 1 1 calc R . . . .
C66 C 0.9304(3) 0.5712(3) 0.6507(4) 0.0500(15) Uani 1 1 d . . . . .
H66 H 0.9186 0.5953 0.6027 0.060 Uiso 1 1 calc R . . . .
C67 C 1.0181(3) 0.7050(2) 0.7146(3) 0.0366(13) Uani 1 1 d . . . . .
C68 C 0.9472(3) 0.7174(3) 0.7119(3) 0.0399(13) Uani 1 1 d . . . . .
H68 H 0.9131 0.6852 0.6991 0.048 Uiso 1 1 calc R . . . .
C69 C 0.9232(4) 0.7746(3) 0.7269(3) 0.0508(16) Uani 1 1 d . . . . .
H69 H 0.8740 0.7803 0.7253 0.061 Uiso 1 1 calc R . . . .
C70 C 0.9696(4) 0.8223(3) 0.7438(3) 0.0489(16) Uani 1 1 d . . . . .
H70 H 0.9535 0.8613 0.7548 0.059 Uiso 1 1 calc R . . . .
C71 C 1.0400(4) 0.8131(3) 0.7447(3) 0.0545(17) Uani 1 1 d . . . . .
H71 H 1.0729 0.8462 0.7552 0.065 Uiso 1 1 calc R . . . .
C72 C 1.0640(3) 0.7553(3) 0.7304(3) 0.0481(15) Uani 1 1 d . . . . .
H72 H 1.1131 0.7500 0.7315 0.058 Uiso 1 1 calc R . . . .
B1 B 1.0497(3) 0.6372(3) 0.7004(3) 0.0352(14) Uani 1 1 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'
B B 0.0013 0.0007 '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'
Re Re -1.0185 7.2310 '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
Cl2 Re1 Cl1 84.41(5) . . ?
Cl3 Re1 Cl1 86.40(5) . . ?
Cl3 Re1 Cl2 85.50(5) . . ?
Cl3 Re1 P2 167.25(5) . . ?
P2 Re1 Cl1 83.81(5) . . ?
P2 Re1 Cl2 85.43(5) . . ?
N1 Re1 Cl1 77.50(13) . . ?
N1 Re1 Cl2 161.49(13) . . ?
N1 Re1 Cl3 89.43(12) . . ?
N1 Re1 P2 96.39(12) . . ?
N1 Re1 C1 117.79(18) . . ?
C1 Re1 Cl1 164.65(13) . . ?
C1 Re1 Cl2 80.42(13) . . ?
C1 Re1 Cl3 94.68(12) . . ?
C1 Re1 P2 92.63(13) . . ?
C2 Re1 Cl1 153.90(14) . . ?
C2 Re1 Cl2 119.67(15) . . ?
C2 Re1 Cl3 104.27(16) . . ?
C2 Re1 P2 88.02(16) . . ?
C2 Re1 N1 78.84(19) . . ?
C2 Re1 C1 40.06(18) . . ?
C10 P1 C5 109.3(2) . . ?
C10 P1 C16 109.9(3) . . ?
C10 P1 C22 110.5(3) . . ?
C16 P1 C5 107.3(2) . . ?
C16 P1 C22 107.3(3) . . ?
C22 P1 C5 112.5(2) . . ?
C23 P2 Re1 114.42(19) . . ?
C29 P2 Re1 114.15(19) . . ?
C29 P2 C23 104.0(3) . . ?
C29 P2 C30 102.9(3) . . ?
C30 P2 Re1 112.91(18) . . ?
C30 P2 C23 107.4(3) . . ?
C1 P3 C36 107.6(2) . . ?
C1 P3 C42 112.3(2) . . ?
C1 P3 C48 112.1(2) . . ?
C36 P3 C48 107.2(2) . . ?
C42 P3 C36 106.7(2) . . ?
C42 P3 C48 110.5(2) . . ?
C5 N1 Re1 138.3(4) . . ?
P3 C1 Re1 127.6(2) . . ?
C2 C1 Re1 58.0(3) . . ?
C2 C1 P3 118.6(4) . . ?
C1 C2 Re1 81.9(3) . . ?
C1 C2 C3 136.4(5) . . ?
C3 C2 Re1 141.6(4) . . ?
C4 C3 C2 118.4(4) . . ?
C6 C3 C2 122.0(5) . . ?
C6 C3 C4 119.6(4) . . ?
C3 C4 C5 118.7(4) . . ?
C9 C4 C3 118.1(5) . . ?
C9 C4 C5 123.1(5) . . ?
N1 C5 P1 116.8(4) . . ?
N1 C5 C4 122.6(5) . . ?
C4 C5 P1 120.5(4) . . ?
C7 C6 C3 121.0(5) . . ?
C6 C7 C8 119.5(5) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C4 121.6(5) . . ?
C11 C10 P1 119.3(4) . . ?
C15 C10 P1 121.1(4) . . ?
C15 C10 C11 119.6(5) . . ?
C12 C11 C10 120.1(6) . . ?
C11 C12 C13 119.4(6) . . ?
C14 C13 C12 120.6(6) . . ?
C13 C14 C15 119.8(6) . . ?
C14 C15 C10 120.5(6) . . ?
C17 C16 P1 120.0(5) . . ?
C21 C16 P1 120.8(4) . . ?
C21 C16 C17 119.2(6) . . ?
C18 C17 C16 118.7(7) . . ?
C17 C18 C19 121.4(7) . . ?
C20 C19 C18 119.6(7) . . ?
C19 C20 C21 120.1(7) . . ?
C16 C21 C20 120.9(7) . . ?
C24 C23 P2 120.4(5) . . ?
C28 C23 P2 119.8(5) . . ?
C28 C23 C24 119.6(6) . . ?
C23 C24 C25 119.9(6) . . ?
C26 C25 C24 120.6(7) . . ?
C25 C26 C27 119.9(7) . . ?
C26 C27 C28 121.0(8) . . ?
C23 C28 C27 118.8(7) . . ?
C31 C30 P2 118.0(4) . . ?
C31 C30 C35 118.4(6) . . ?
C35 C30 P2 123.4(5) . . ?
C32 C31 C30 121.6(7) . . ?
C33 C32 C31 119.7(7) . . ?
C32 C33 C34 120.6(8) . . ?
C33 C34 C35 120.9(7) . . ?
C30 C35 C34 118.7(7) . . ?
C37 C36 P3 122.8(4) . . ?
C41 C36 P3 119.8(4) . . ?
C41 C36 C37 117.5(5) . . ?
C38 C37 C36 120.0(6) . . ?
C39 C38 C37 120.4(6) . . ?
C38 C39 C40 121.0(6) . . ?
C41 C40 C39 120.0(6) . . ?
C40 C41 C36 121.0(6) . . ?
C43 C42 P3 118.8(4) . . ?
C47 C42 P3 121.7(4) . . ?
C47 C42 C43 119.5(5) . . ?
C44 C43 C42 119.5(5) . . ?
C45 C44 C43 120.1(5) . . ?
C44 C45 C46 120.5(5) . . ?
C47 C46 C45 119.8(5) . . ?
C46 C47 C42 120.5(5) . . ?
O1S C2S C1S 119.6(12) . . ?
O1S C2S C3S 122.6(13) . . ?
C3S C2S C1S 117.7(11) . . ?
O2S C5S C4S 126.7(18) . . ?
O2S C5S C6S 116.2(18) . . ?
C4S C5S C6S 117.1(18) . . ?
C50 C49 B1 124.5(5) . . ?
C54 C49 C50 113.8(5) . . ?
C54 C49 B1 121.7(5) . . ?
C51 C50 C49 122.4(6) . . ?
C52 C51 C50 120.1(6) . . ?
C53 C52 C51 119.5(6) . . ?
C52 C53 C54 120.3(6) . . ?
C53 C54 C49 123.9(6) . . ?
C56 C55 C60 113.9(5) . . ?
C56 C55 B1 124.3(5) . . ?
C60 C55 B1 121.7(5) . . ?
C57 C56 C55 123.5(6) . . ?
C58 C57 C56 120.6(6) . . ?
C57 C58 C59 118.7(6) . . ?
C58 C59 C60 120.5(6) . . ?
C59 C60 C55 122.8(6) . . ?
C62 C61 B1 124.9(5) . . ?
C66 C61 C62 113.6(5) . . ?
C66 C61 B1 121.5(5) . . ?
C63 C62 C61 123.6(6) . . ?
C64 C63 C62 121.3(7) . . ?
C63 C64 C65 118.4(7) . . ?
C66 C65 C64 120.5(7) . . ?
C65 C66 C61 122.7(6) . . ?
C68 C67 C72 114.7(5) . . ?
C68 C67 B1 125.0(5) . . ?
C72 C67 B1 120.3(5) . . ?
C67 C68 C69 123.3(6) . . ?
C70 C69 C68 120.5(6) . . ?
C69 C70 C71 118.7(6) . . ?
C70 C71 C72 120.5(6) . . ?
C67 C72 C71 122.3(6) . . ?
C49 B1 C55 108.4(4) . . ?
C49 B1 C61 108.5(4) . . ?
C49 B1 C67 111.5(4) . . ?
C55 B1 C67 107.8(4) . . ?
C61 B1 C55 109.5(4) . . ?
C61 B1 C67 111.1(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
Re1 Cl1 2.4873(13) . ?
Re1 Cl2 2.4553(12) . ?
Re1 Cl3 2.4010(13) . ?
Re1 P2 2.4222(14) . ?
Re1 N1 1.996(4) . ?
Re1 C1 2.190(5) . ?
Re1 C2 1.876(5) . ?
P1 C5 1.819(5) . ?
P1 C10 1.777(6) . ?
P1 C16 1.787(6) . ?
P1 C22 1.788(5) . ?
P2 C23 1.831(5) . ?
P2 C29 1.800(5) . ?
P2 C30 1.830(6) . ?
P3 C1 1.783(5) . ?
P3 C36 1.794(5) . ?
P3 C42 1.793(5) . ?
P3 C48 1.800(5) . ?
N1 C5 1.331(6) . ?
C1 C2 1.424(6) . ?
C2 C3 1.441(6) . ?
C3 C4 1.414(7) . ?
C3 C6 1.399(6) . ?
C4 C5 1.439(6) . ?
C4 C9 1.394(6) . ?
C6 C7 1.370(7) . ?
C7 C8 1.402(7) . ?
C8 C9 1.367(7) . ?
C10 C11 1.399(7) . ?
C10 C15 1.386(7) . ?
C11 C12 1.383(8) . ?
C12 C13 1.396(9) . ?
C13 C14 1.379(8) . ?
C14 C15 1.381(8) . ?
C16 C17 1.406(8) . ?
C16 C21 1.360(8) . ?
C17 C18 1.375(9) . ?
C18 C19 1.377(10) . ?
C19 C20 1.350(9) . ?
C20 C21 1.393(9) . ?
C23 C24 1.380(8) . ?
C23 C28 1.371(8) . ?
C24 C25 1.409(8) . ?
C25 C26 1.342(10) . ?
C26 C27 1.359(11) . ?
C27 C28 1.420(10) . ?
C30 C31 1.382(8) . ?
C30 C35 1.386(8) . ?
C31 C32 1.377(9) . ?
C32 C33 1.347(10) . ?
C33 C34 1.356(11) . ?
C34 C35 1.408(10) . ?
C36 C37 1.402(7) . ?
C36 C41 1.399(7) . ?
C37 C38 1.392(8) . ?
C38 C39 1.342(9) . ?
C39 C40 1.368(9) . ?
C40 C41 1.368(8) . ?
C42 C43 1.401(7) . ?
C42 C47 1.389(7) . ?
C43 C44 1.394(7) . ?
C44 C45 1.378(7) . ?
C45 C46 1.388(7) . ?
C46 C47 1.381(8) . ?
O1S C2S 1.176(12) . ?
C1S C2S 1.467(15) . ?
C2S C3S 1.388(18) . ?
O2S C5S 1.118(17) . ?
C4S C5S 1.36(2) . ?
C5S C6S 1.40(2) . ?
C49 C50 1.405(7) . ?
C49 C54 1.402(7) . ?
C49 B1 1.627(7) . ?
C50 C51 1.399(7) . ?
C51 C52 1.367(8) . ?
C52 C53 1.355(8) . ?
C53 C54 1.369(7) . ?
C55 C56 1.386(8) . ?
C55 C60 1.415(7) . ?
C55 B1 1.647(8) . ?
C56 C57 1.383(8) . ?
C57 C58 1.363(8) . ?
C58 C59 1.371(9) . ?
C59 C60 1.378(8) . ?
C61 C62 1.411(7) . ?
C61 C66 1.403(7) . ?
C61 B1 1.634(8) . ?
C62 C63 1.373(8) . ?
C63 C64 1.337(9) . ?
C64 C65 1.397(9) . ?
C65 C66 1.381(8) . ?
C67 C68 1.383(7) . ?
C67 C72 1.396(7) . ?
C67 B1 1.657(8) . ?
C68 C69 1.389(8) . ?
C69 C70 1.359(8) . ?
C70 C71 1.368(8) . ?
C71 C72 1.399(8) . ?
