#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:52:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133662.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_7133662
loop_
_publ_author_name
'Tsang, Long Yiu'
'Kong, Lam Cheung'
'Sung, Herman H. Y.'
'Williams, Ian D.'
'Jia, Guochen'
_publ_section_title
;
 Oxidation-induced coupling reactions of bi(metallacycloprop-1-ene)
 complexes.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10946
_journal_page_last               10949
_journal_paper_doi               10.1039/d4cc04079a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C64 H50 Cl4 P2 Re, 2[CH2Cl2]'
_chemical_formula_sum            'C64 H50 Cl4 P2 Re'
_chemical_formula_weight         1208.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-02-26 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.9434(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5823(3)
_cell_length_b                   22.9599(3)
_cell_length_c                   18.0278(3)
_cell_measurement_reflns_used    11366
_cell_measurement_temperature    173
_cell_measurement_theta_max      75.7200
_cell_measurement_theta_min      3.1820
_cell_volume                     6136.06(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 176.00   1.00   16.00    --  113.00  45.00  30.00   91
  2  ω    -80.00 -10.00   1.00    5.00    --  -39.95 125.00 -90.00   70
  3  ω   -116.00  -3.00   1.00    5.00    --  -39.95 -19.00-180.00  113
  4  ω   -115.00 -38.00   1.00    5.00    --  -39.95 -37.00 120.00   77
  5  ω     35.00  78.00   1.00    5.00    --   39.95-125.00 -90.00   43
  6  ω      6.00  80.00   1.00    5.00    --   39.95 -99.00  90.00   74
  7  ω     82.00 172.00   1.00   16.00    --  113.00  30.00  90.00   90
  8  ω    104.00 178.00   1.00   16.00    --  113.00 111.00 -90.00   74
  9  ω    103.00 177.00   1.00   16.00    --  113.00  77.00 -30.00   74
 10  ω     35.00 109.00   1.00   16.00    --  113.00-111.00-150.00   74
 11  ω     35.00 109.00   1.00   16.00    --  113.00-111.00 120.00   74
 12  ω     29.00 107.00   1.00   16.00    --  113.00 -94.00-120.00   78
 13  ω     35.00 142.00   1.00   16.00    --  113.00 -30.00-150.00  107
 14  ω     43.00 146.00   1.00   16.00    --  113.00 -77.00 -60.00  103
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372332000
_diffrn_orient_matrix_UB_12      -0.0555933000
_diffrn_orient_matrix_UB_13      0.0266806000
_diffrn_orient_matrix_UB_21      0.0753949000
_diffrn_orient_matrix_UB_22      -0.0361003000
_diffrn_orient_matrix_UB_23      -0.0165421000
_diffrn_orient_matrix_UB_31      0.0607483000
_diffrn_orient_matrix_UB_32      0.0105645000
_diffrn_orient_matrix_UB_33      0.0843175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.786
_diffrn_reflns_theta_min         3.216
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plate
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0443
_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)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9272
_reflns_number_total             12655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04079a2.cif
_cod_data_source_block           tsang6cu_173k
_cod_depositor_comments
'Adding full bibliography for 7133660--7133663.cif.'
_cod_original_cell_volume        6136.07(18)
_cod_database_code               7133662
_shelx_shelxl_version_number     2019/3
_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   0.746
_shelx_estimated_absorpt_t_min   0.521
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 374 electrons were 
found in a volume of 1400Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.429
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.32671(2) 0.37455(2) 0.19741(2) 0.02924(7) Uani 1 1 d . . . . .
Cl1 Cl 0.46854(9) 0.32459(6) 0.21366(8) 0.0458(3) Uani 1 1 d . . . . .
Cl2 Cl 0.26457(10) 0.28557(6) 0.12855(8) 0.0453(3) Uani 1 1 d . . . . .
Cl3 Cl 0.33668(9) 0.40438(5) 0.07299(7) 0.0376(2) Uani 1 1 d . . . . .
Cl4 Cl 0.32847(9) 0.32285(5) 0.31309(7) 0.0397(3) Uani 1 1 d . . . . .
P1 P 0.52003(8) 0.46618(5) 0.29870(7) 0.0299(2) Uani 1 1 d . . . . .
P2 P 0.07928(8) 0.38075(5) 0.13639(6) 0.0315(2) Uani 1 1 d . . . . .
C1 C 0.4045(3) 0.44347(19) 0.2746(2) 0.0248(8) Uani 1 1 d . . . . .
H1 H 0.391407 0.439227 0.325283 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3230(3) 0.46701(18) 0.2195(3) 0.0276(9) Uani 1 1 d . . . . .
C3 C 0.2460(3) 0.4368(2) 0.2347(3) 0.0273(9) Uani 1 1 d . . . . .
C4 C 0.1894(3) 0.4119(2) 0.1616(3) 0.0301(9) Uani 1 1 d . . . . .
H4 H 0.187788 0.441236 0.120231 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3098(3) 0.5180(2) 0.1670(3) 0.0288(9) Uani 1 1 d . . . . .
C6 C 0.2254(3) 0.4459(2) 0.3100(3) 0.0313(9) Uani 1 1 d . . . . .
C7 C 0.3540(4) 0.5849(2) 0.0813(3) 0.0384(11) Uani 1 1 d . . . . .
H7 H 0.395670 0.595046 0.054541 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2807(4) 0.6215(2) 0.0757(3) 0.0364(10) Uani 1 1 d . . . . .
C9 C 0.2227(4) 0.6058(2) 0.1176(3) 0.0385(11) Uani 1 1 d . . . . .
H9 H 0.173119 0.630296 0.116292 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2362(3) 0.5552(2) 0.1611(3) 0.0335(10) Uani 1 1 d . . . . .
H10 H 0.194426 0.545210 0.187917 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2655(4) 0.6736(2) 0.0245(3) 0.0465(13) Uani 1 1 d . . . . .
C12 C 0.2526(4) 0.7283(2) 0.0521(4) 0.0464(13) Uani 1 1 d . . . . .
H12 H 0.252368 0.732484 0.104450 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2402(5) 0.7770(3) 0.0042(4) 0.0596(17) Uani 1 1 d . . . . .
H13 H 0.234396 0.814551 0.024285 0.072 Uiso 1 1 calc R U . . .
C14 C 0.2365(8) 0.7706(4) -0.0708(6) 0.098(3) Uani 1 1 d . . . . .
H14 H 0.226081 0.803807 -0.103923 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2477(9) 0.7166(4) -0.1007(5) 0.108(4) Uani 1 1 d . . . . .
H15 H 0.245211 0.712748 -0.153821 0.129 Uiso 1 1 calc R U . . .
C16 C 0.2626(7) 0.6677(3) -0.0520(4) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.270666 0.630482 -0.071844 0.092 Uiso 1 1 calc R U . . .
C17 C 0.3678(3) 0.5339(2) 0.1251(3) 0.0331(10) Uani 1 1 d . . . . .
H17 H 0.417515 0.509515 0.126510 0.040 Uiso 1 1 calc R U . . .
C22 C 0.2462(3) 0.5001(2) 0.3451(3) 0.0322(9) Uani 1 1 d . . . . .
H22 H 0.279071 0.527135 0.324529 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2202(4) 0.5160(2) 0.4096(3) 0.0412(11) Uani 1 1 d . . . . .
H23 H 0.234195 0.553677 0.431810 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1734(3) 0.4761(3) 0.4417(3) 0.0398(11) Uani 1 1 d . . . . .
C25 C 0.1569(4) 0.4215(3) 0.4088(3) 0.0404(11) Uani 1 1 d . . . . .
H25 H 0.127370 0.393612 0.431423 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1814(3) 0.4056(2) 0.3443(3) 0.0375(11) Uani 1 1 d . . . . .
H26 H 0.168497 0.367543 0.323212 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1463(4) 0.4932(3) 0.5116(3) 0.0503(15) Uani 1 1 d . . . . .
C28 C 0.1029(5) 0.5455(4) 0.5120(4) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.091141 0.570728 0.468310 0.078 Uiso 1 1 calc R U . . .
C29 C 0.0759(6) 0.5617(4) 0.5766(5) 0.080(3) Uani 1 1 d . . . . .
H29 H 0.045823 0.597668 0.576530 0.096 Uiso 1 1 calc R U . . .
C30 C 0.0933(7) 0.5254(5) 0.6394(5) 0.096(4) Uani 1 1 d . . . . .
H30 H 0.075275 0.535905 0.683394 0.116 Uiso 1 1 calc R U . . .
C31 C 0.1366(7) 0.4739(5) 0.6388(4) 0.096(3) Uani 1 1 d . . . . .
H31 H 0.148904 0.449015 0.682882 0.115 Uiso 1 1 calc R U . . .
C32 C 0.1629(6) 0.4572(4) 0.5762(4) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.192530 0.420927 0.577058 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5912(3) 0.4105(2) 0.3571(3) 0.0346(10) Uani 1 1 d . . . . .
C42 C 0.5656(4) 0.3832(3) 0.4153(3) 0.0522(15) Uani 1 1 d . . . . .
H42 H 0.509162 0.392339 0.422484 0.063 Uiso 1 1 calc R U . . .
C43 C 0.6217(5) 0.3429(3) 0.4629(4) 0.0571(16) Uani 1 1 d . . . . .
H43 H 0.604473 0.324768 0.503523 0.069 Uiso 1 1 calc R U . . .
C44 C 0.7029(4) 0.3287(3) 0.4516(4) 0.0525(15) Uani 1 1 d . . . . .
H44 H 0.741484 0.300750 0.484313 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7275(5) 0.3547(3) 0.3938(5) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.782786 0.344060 0.385593 0.084 Uiso 1 1 calc R U . . .
C46 C 0.6728(4) 0.3969(3) 0.3460(4) 0.0548(15) Uani 1 1 d . . . . .
H46 H 0.691341 0.415836 0.306631 0.066 Uiso 1 1 calc R U . . .
C51 C 0.5658(3) 0.4860(3) 0.2220(3) 0.0378(11) Uani 1 1 d . . . . .
C52 C 0.6043(5) 0.5407(3) 0.2224(4) 0.0609(17) Uani 1 1 d . . . . .
H52 H 0.610697 0.566551 0.264921 0.073 Uiso 1 1 calc R U . . .
C53 C 0.6333(6) 0.5571(4) 0.1596(5) 0.084(3) Uani 1 1 d . . . . .
H53 H 0.658296 0.594772 0.158704 0.101 Uiso 1 1 calc R U . . .
C54 C 0.6260(6) 0.5193(5) 0.0993(5) 0.086(3) Uani 1 1 d . . . . .
H54 H 0.645748 0.530610 0.056516 0.103 Uiso 1 1 calc R U . . .
C55 C 0.5900(5) 0.4653(4) 0.1009(4) 0.073(2) Uani 1 1 d . . . . .
H55 H 0.585934 0.439148 0.059122 0.087 Uiso 1 1 calc R U . . .
C56 C 0.5596(4) 0.4475(3) 0.1612(3) 0.0523(15) Uani 1 1 d . . . . .
H56 H 0.534930 0.409725 0.161214 0.063 Uiso 1 1 calc R U . . .
C61 C 0.5300(3) 0.5291(2) 0.3601(3) 0.0331(10) Uani 1 1 d . . . . .
C62 C 0.5974(4) 0.5328(2) 0.4323(3) 0.0409(11) Uani 1 1 d . . . . .
H62 H 0.637586 0.501170 0.450490 0.049 Uiso 1 1 calc R U . . .
C63 C 0.6054(4) 0.5827(3) 0.4770(3) 0.0458(13) Uani 1 1 d . . . . .
H63 H 0.650661 0.584698 0.526301 0.055 Uiso 1 1 calc R U . . .
C64 C 0.5488(4) 0.6294(2) 0.4513(3) 0.0479(13) Uani 1 1 d . . . . .
H64 H 0.555781 0.663561 0.482191 0.057 Uiso 1 1 calc R U . . .
C65 C 0.4817(4) 0.6264(2) 0.3801(3) 0.0507(14) Uani 1 1 d . . . . .
H65 H 0.442498 0.658654 0.362254 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4716(4) 0.5766(2) 0.3351(3) 0.0436(12) Uani 1 1 d . . . . .
H66 H 0.424733 0.574559 0.286849 0.052 Uiso 1 1 calc R U . . .
C71 C 0.0565(3) 0.3436(2) 0.0437(3) 0.0331(10) Uani 1 1 d . . . . .
C72 C 0.1081(4) 0.3540(3) -0.0052(3) 0.0485(14) Uani 1 1 d . . . . .
H72 H 0.155828 0.381578 0.009212 0.058 Uiso 1 1 calc R U . . .
C73 C 0.0903(5) 0.3245(3) -0.0746(3) 0.0535(15) Uani 1 1 d . . . . .
H73 H 0.127106 0.330670 -0.107197 0.064 Uiso 1 1 calc R U . . .
C74 C 0.0187(5) 0.2859(3) -0.0971(3) 0.0485(13) Uani 1 1 d . . . . .
H74 H 0.005946 0.265946 -0.145451 0.058 Uiso 1 1 calc R U . . .
C75 C -0.0341(4) 0.2763(2) -0.0495(3) 0.0396(11) Uani 1 1 d . . . . .
H75 H -0.083585 0.250095 -0.065355 0.048 Uiso 1 1 calc R U . . .
C76 C -0.0150(3) 0.3050(2) 0.0217(3) 0.0350(10) Uani 1 1 d . . . . .
H76 H -0.050855 0.298102 0.054911 0.042 Uiso 1 1 calc R U . . .
C81 C 0.0003(3) 0.4404(2) 0.1237(3) 0.0371(11) Uani 1 1 d . . . . .
C82 C 0.0127(4) 0.4821(3) 0.1819(3) 0.0459(13) Uani 1 1 d . . . . .
H82 H 0.064915 0.481071 0.226327 0.055 Uiso 1 1 calc R U . . .
C83 C -0.0520(4) 0.5257(3) 0.1748(4) 0.0517(14) Uani 1 1 d . . . . .
H83 H -0.043097 0.554702 0.214066 0.062 Uiso 1 1 calc R U . . .
C84 C -0.1286(4) 0.5269(3) 0.1111(4) 0.0515(14) Uani 1 1 d . . . . .
H84 H -0.173557 0.555540 0.107723 0.062 Uiso 1 1 calc R U . . .
C85 C -0.1400(4) 0.4864(3) 0.0522(4) 0.0556(16) Uani 1 1 d . . . . .
H85 H -0.191970 0.488013 0.007615 0.067 Uiso 1 1 calc R U . . .
C86 C -0.0753(4) 0.4433(3) 0.0583(4) 0.0487(13) Uani 1 1 d . . . . .
H86 H -0.083005 0.415762 0.017418 0.058 Uiso 1 1 calc R U . . .
C91 C 0.0518(4) 0.3296(2) 0.2017(3) 0.0398(11) Uani 1 1 d . . . . .
C92 C -0.0171(5) 0.3414(3) 0.2328(4) 0.0562(16) Uani 1 1 d . . . . .
H92 H -0.049966 0.376780 0.220081 0.067 Uiso 1 1 calc R U . . .
C93 C -0.0385(5) 0.3016(4) 0.2828(4) 0.070(2) Uani 1 1 d . . . . .
H93 H -0.085587 0.309672 0.304502 0.084 Uiso 1 1 calc R U . . .
C94 C 0.0099(6) 0.2499(4) 0.3003(4) 0.072(2) Uani 1 1 d . . . . .
H94 H -0.004196 0.222454 0.334278 0.087 Uiso 1 1 calc R U . . .
C95 C 0.0770(5) 0.2382(3) 0.2694(4) 0.0567(16) Uani 1 1 d . . . . .
H95 H 0.109269 0.202590 0.281925 0.068 Uiso 1 1 calc R U . . .
C96 C 0.0996(4) 0.2775(2) 0.2197(3) 0.0441(12) Uani 1 1 d . . . . .
H96 H 0.146890 0.268928 0.198419 0.053 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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
Cl1 Re1 Cl2 82.48(5) . . ?
Cl3 Re1 Cl1 85.92(5) . . ?
Cl3 Re1 Cl2 83.84(4) . . ?
Cl4 Re1 Cl1 83.96(5) . . ?
Cl4 Re1 Cl2 85.64(4) . . ?
Cl4 Re1 Cl3 166.26(4) . . ?
C1 Re1 Cl1 87.71(12) . . ?
C1 Re1 Cl2 168.35(12) . . ?
C1 Re1 Cl3 101.78(11) . . ?
C1 Re1 Cl4 87.10(11) . . ?
C1 Re1 C4 101.57(16) . . ?
C2 Re1 Cl1 121.10(13) . . ?
C2 Re1 Cl2 152.78(13) . . ?
C2 Re1 Cl3 84.55(12) . . ?
C2 Re1 Cl4 108.67(12) . . ?
C2 Re1 C1 38.85(16) . . ?
C2 Re1 C4 66.10(17) . . ?
C3 Re1 Cl1 151.37(12) . . ?
C3 Re1 Cl2 122.70(13) . . ?
C3 Re1 Cl3 108.47(12) . . ?
C3 Re1 Cl4 84.69(12) . . ?
C3 Re1 C1 65.52(16) . . ?
C3 Re1 C2 40.27(16) . . ?
C3 Re1 C4 39.11(16) . . ?
C4 Re1 Cl1 169.44(12) . . ?
C4 Re1 Cl2 88.80(12) . . ?
C4 Re1 Cl3 87.24(12) . . ?
C4 Re1 Cl4 101.37(12) . . ?
C1 P1 C41 109.0(2) . . ?
C1 P1 C51 119.6(2) . . ?
C1 P1 C61 105.8(2) . . ?
C51 P1 C41 108.1(2) . . ?
C61 P1 C41 106.8(2) . . ?
C61 P1 C51 106.9(2) . . ?
C4 P2 C71 108.9(2) . . ?
C4 P2 C81 107.0(2) . . ?
C4 P2 C91 119.8(2) . . ?
C81 P2 C71 107.9(2) . . ?
C91 P2 C71 106.1(2) . . ?
C91 P2 C81 106.6(3) . . ?
Re1 C1 H1 106.2 . . ?
P1 C1 Re1 132.5(2) . . ?
P1 C1 H1 106.2 . . ?
C2 C1 Re1 69.0(2) . . ?
C2 C1 P1 131.1(3) . . ?
C2 C1 H1 106.2 . . ?
C1 C2 Re1 72.2(2) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 C5 130.7(4) . . ?
C3 C2 Re1 69.2(2) . . ?
C5 C2 Re1 131.7(3) . . ?
C5 C2 C3 121.8(4) . . ?
C2 C3 Re1 70.6(2) . . ?
C2 C3 C6 120.8(4) . . ?
C4 C3 Re1 72.8(3) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C6 129.3(4) . . ?
C6 C3 Re1 133.3(3) . . ?
Re1 C4 H4 106.2 . . ?
P2 C4 Re1 133.5(2) . . ?
P2 C4 H4 106.2 . . ?
C3 C4 Re1 68.1(2) . . ?
C3 C4 P2 130.8(4) . . ?
C3 C4 H4 106.2 . . ?
C10 C5 C2 118.6(4) . . ?
C17 C5 C2 124.6(4) . . ?
C17 C5 C10 116.7(4) . . ?
C22 C6 C3 116.9(4) . . ?
C22 C6 C26 117.8(4) . . ?
C26 C6 C3 125.1(4) . . ?
C8 C7 H7 119.1 . . ?
C17 C7 H7 119.1 . . ?
C17 C7 C8 121.9(5) . . ?
C7 C8 C11 120.1(5) . . ?
C9 C8 C7 117.2(5) . . ?
C9 C8 C11 122.6(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 118.9 . . ?
C9 C10 C5 122.1(5) . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C8 121.3(5) . . ?
C16 C11 C8 119.7(5) . . ?
C16 C11 C12 119.0(6) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(8) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.0(7) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C5 C17 H17 119.5 . . ?
C7 C17 C5 121.1(5) . . ?
C7 C17 H17 119.5 . . ?
C6 C22 H22 119.0 . . ?
C6 C22 C23 121.9(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C27 119.5(5) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C27 122.4(5) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.7(5) . . ?
C26 C25 H25 118.7 . . ?
C6 C26 H26 120.1 . . ?
C25 C26 C6 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C24 119.9(6) . . ?
C28 C27 C32 118.6(6) . . ?
C32 C27 C24 121.5(7) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(8) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(9) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(9) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(9) . . ?
C31 C32 H32 120.0 . . ?
C42 C41 P1 119.6(4) . . ?
C42 C41 C46 120.1(5) . . ?
C46 C41 P1 120.2(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.1(6) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 118.7(6) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C52 C51 P1 119.8(5) . . ?
C56 C51 P1 120.0(5) . . ?
C56 C51 C52 120.2(5) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(8) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 120.2 . . ?
C55 C54 C53 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122.0(8) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 H56 120.7 . . ?
C55 C56 C51 118.7(7) . . ?
C55 C56 H56 120.7 . . ?
C62 C61 P1 121.3(4) . . ?
C62 C61 C66 118.5(5) . . ?
C66 C61 P1 120.2(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.9(5) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.7(5) . . ?
C65 C66 H66 119.7 . . ?
C72 C71 P2 121.3(4) . . ?
C76 C71 P2 118.6(4) . . ?
C76 C71 C72 120.1(5) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.1(5) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.1(6) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 C73 120.1(5) . . ?
C75 C74 H74 119.9 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0(5) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 C75 119.5(5) . . ?
C71 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
C82 C81 P2 119.7(4) . . ?
C86 C81 P2 120.7(4) . . ?
C86 C81 C82 119.4(5) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.7(5) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.3(6) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.1(6) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 119.9(6) . . ?
C86 C85 H85 120.0 . . ?
C81 C86 C85 120.3(6) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C92 C91 P2 120.4(5) . . ?
C92 C91 C96 120.0(5) . . ?
C96 C91 P2 119.5(4) . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C93 120.3(7) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 120.5 . . ?
C94 C93 C92 119.1(7) . . ?
C94 C93 H93 120.5 . . ?
C93 C94 H94 119.7 . . ?
C95 C94 C93 120.6(6) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121.2(7) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 H96 120.6 . . ?
C95 C96 C91 118.9(6) . . ?
C95 C96 H96 120.6 . . ?
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 2.4263(13) . ?
Re1 Cl2 2.4315(12) . ?
Re1 Cl3 2.3957(11) . ?
Re1 Cl4 2.3923(11) . ?
Re1 C1 2.207(4) . ?
Re1 C2 2.164(4) . ?
Re1 C3 2.145(4) . ?
Re1 C4 2.209(5) . ?
P1 C1 1.794(4) . ?
P1 C41 1.804(5) . ?
P1 C51 1.798(5) . ?
P1 C61 1.798(5) . ?
P2 C4 1.783(5) . ?
P2 C71 1.811(5) . ?
P2 C81 1.807(6) . ?
P2 C91 1.806(5) . ?
C1 H1 1.0000 . ?
C1 C2 1.454(6) . ?
C2 C3 1.483(6) . ?
C2 C5 1.478(6) . ?
C3 C4 1.458(6) . ?
C3 C6 1.502(6) . ?
C4 H4 1.0000 . ?
C5 C10 1.408(7) . ?
C5 C17 1.393(7) . ?
C6 C22 1.388(7) . ?
C6 C26 1.404(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(8) . ?
C7 C17 1.391(7) . ?
C8 C9 1.393(7) . ?
C8 C11 1.484(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(8) . ?
C11 C16 1.372(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(8) . ?
C24 C25 1.377(8) . ?
C24 C27 1.498(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(10) . ?
C27 C32 1.386(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(15) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(10) . ?
C32 H32 0.9500 . ?
C41 C42 1.382(8) . ?
C41 C46 1.382(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.354(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(8) . ?
C46 H46 0.9500 . ?
C51 C52 1.391(9) . ?
C51 C56 1.388(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.365(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.374(9) . ?
C56 H56 0.9500 . ?
C61 C62 1.401(7) . ?
C61 C66 1.402(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(8) . ?
C66 H66 0.9500 . ?
C71 C72 1.385(7) . ?
C71 C76 1.383(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.373(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.376(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.391(7) . ?
C76 H76 0.9500 . ?
C81 C82 1.391(7) . ?
C81 C86 1.389(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.398(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.379(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(8) . ?
C86 H86 0.9500 . ?
C91 C92 1.383(8) . ?
C91 C96 1.394(8) . ?
C92 H92 0.9500 . ?
C92 C93 1.394(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(12) . ?
C94 H94 0.9500 . ?
C94 C95 1.355(11) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(8) . ?
C96 H96 0.9500 . ?
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
Re1 C1 C2 C3 60.9(3) . . . . ?
Re1 C1 C2 C5 -130.1(5) . . . . ?
Re1 C2 C3 C4 -63.5(3) . . . . ?
Re1 C2 C3 C6 129.5(4) . . . . ?
Re1 C2 C5 C10 120.3(4) . . . . ?
Re1 C2 C5 C17 -63.0(6) . . . . ?
Re1 C3 C4 P2 129.3(4) . . . . ?
Re1 C3 C6 C22 122.9(5) . . . . ?
Re1 C3 C6 C26 -61.7(7) . . . . ?
P1 C1 C2 Re1 128.7(4) . . . . ?
P1 C1 C2 C3 -170.3(3) . . . . ?
P1 C1 C2 C5 -1.4(7) . . . . ?
P1 C41 C42 C43 -176.6(5) . . . . ?
P1 C41 C46 C45 178.2(6) . . . . ?
P1 C51 C52 C53 -175.2(6) . . . . ?
P1 C51 C56 C55 175.9(5) . . . . ?
P1 C61 C62 C63 177.7(4) . . . . ?
P1 C61 C66 C65 -176.7(5) . . . . ?
P2 C71 C72 C73 178.9(5) . . . . ?
P2 C71 C76 C75 179.5(4) . . . . ?
P2 C81 C82 C83 -175.2(5) . . . . ?
P2 C81 C86 C85 174.2(5) . . . . ?
P2 C91 C92 C93 179.5(6) . . . . ?
P2 C91 C96 C95 -179.3(4) . . . . ?
C1 P1 C41 C42 -41.8(5) . . . . ?
C1 P1 C41 C46 140.9(5) . . . . ?
C1 P1 C51 C52 123.6(5) . . . . ?
C1 P1 C51 C56 -54.1(5) . . . . ?
C1 P1 C61 C62 128.4(4) . . . . ?
C1 P1 C61 C66 -53.7(5) . . . . ?
C1 C2 C3 Re1 -62.9(3) . . . . ?
C1 C2 C3 C4 -126.4(4) . . . . ?
C1 C2 C3 C6 66.6(5) . . . . ?
C1 C2 C5 C10 -136.7(5) . . . . ?
C1 C2 C5 C17 40.0(7) . . . . ?
C2 C3 C4 Re1 62.0(3) . . . . ?
C2 C3 C4 P2 -168.7(4) . . . . ?
C2 C3 C6 C22 31.2(6) . . . . ?
C2 C3 C6 C26 -153.4(5) . . . . ?
C2 C5 C10 C9 175.5(4) . . . . ?
C2 C5 C17 C7 -175.3(4) . . . . ?
C3 C2 C5 C10 30.8(6) . . . . ?
C3 C2 C5 C17 -152.5(4) . . . . ?
C3 C6 C22 C23 172.1(5) . . . . ?
C3 C6 C26 C25 -172.5(5) . . . . ?
C4 P2 C71 C72 -16.3(5) . . . . ?
C4 P2 C71 C76 164.9(4) . . . . ?
C4 P2 C81 C82 -51.8(5) . . . . ?
C4 P2 C81 C86 131.6(5) . . . . ?
C4 P2 C91 C92 119.9(5) . . . . ?
C4 P2 C91 C96 -61.1(5) . . . . ?
C4 C3 C6 C22 -132.8(5) . . . . ?
C4 C3 C6 C26 42.6(8) . . . . ?
C5 C2 C3 Re1 126.9(4) . . . . ?
C5 C2 C3 C4 63.5(5) . . . . ?
C5 C2 C3 C6 -103.5(5) . . . . ?
C6 C3 C4 Re1 -132.4(5) . . . . ?
C6 C3 C4 P2 -3.2(8) . . . . ?
C6 C22 C23 C24 1.4(8) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C7 C8 C11 C12 -128.8(6) . . . . ?
C7 C8 C11 C16 52.2(9) . . . . ?
C8 C7 C17 C5 -1.7(8) . . . . ?
C8 C9 C10 C5 1.7(8) . . . . ?
C8 C11 C12 C13 178.7(6) . . . . ?
C8 C11 C16 C15 179.6(9) . . . . ?
C9 C8 C11 C12 53.3(8) . . . . ?
C9 C8 C11 C16 -125.7(7) . . . . ?
C10 C5 C17 C7 1.4(7) . . . . ?
C11 C8 C9 C10 176.2(5) . . . . ?
C11 C12 C13 C14 3.0(12) . . . . ?
C12 C11 C16 C15 0.6(14) . . . . ?
C12 C13 C14 C15 -2.0(16) . . . . ?
C13 C14 C15 C16 0.3(19) . . . . ?
C14 C15 C16 C11 0.4(18) . . . . ?
C16 C11 C12 C13 -2.3(11) . . . . ?
C17 C5 C10 C9 -1.5(7) . . . . ?
C17 C7 C8 C9 1.8(7) . . . . ?
C17 C7 C8 C11 -176.3(5) . . . . ?
C22 C6 C26 C25 2.8(7) . . . . ?
C22 C23 C24 C25 1.7(8) . . . . ?
C22 C23 C24 C27 179.5(5) . . . . ?
C23 C24 C25 C26 -2.5(8) . . . . ?
C23 C24 C27 C28 49.1(8) . . . . ?
C23 C24 C27 C32 -131.6(7) . . . . ?
C24 C25 C26 C6 0.3(8) . . . . ?
C24 C27 C28 C29 179.1(6) . . . . ?
C24 C27 C32 C31 -179.5(7) . . . . ?
C25 C24 C27 C28 -133.2(7) . . . . ?
C25 C24 C27 C32 46.2(9) . . . . ?
C26 C6 C22 C23 -3.6(7) . . . . ?
C27 C24 C25 C26 179.7(5) . . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C27 C32 C31 -0.2(12) . . . . ?
C28 C29 C30 C31 0.1(14) . . . . ?
C29 C30 C31 C32 -0.5(16) . . . . ?
C30 C31 C32 C27 0.6(15) . . . . ?
C32 C27 C28 C29 -0.2(11) . . . . ?
C41 P1 C1 Re1 -69.8(3) . . . . ?
C41 P1 C1 C2 -168.7(4) . . . . ?
C41 P1 C51 C52 -111.0(5) . . . . ?
C41 P1 C51 C56 71.3(5) . . . . ?
C41 P1 C61 C62 12.3(5) . . . . ?
C41 P1 C61 C66 -169.8(4) . . . . ?
C41 C42 C43 C44 -1.3(11) . . . . ?
C42 C41 C46 C45 0.9(10) . . . . ?
C42 C43 C44 C45 0.2(12) . . . . ?
C43 C44 C45 C46 1.5(13) . . . . ?
C44 C45 C46 C41 -2.0(12) . . . . ?
C46 C41 C42 C43 0.7(10) . . . . ?
C51 P1 C1 Re1 55.1(4) . . . . ?
C51 P1 C1 C2 -43.7(5) . . . . ?
C51 P1 C41 C42 -173.2(5) . . . . ?
C51 P1 C41 C46 9.4(6) . . . . ?
C51 P1 C61 C62 -103.2(5) . . . . ?
C51 P1 C61 C66 74.7(5) . . . . ?
C51 C52 C53 C54 -1.6(14) . . . . ?
C52 C51 C56 C55 -1.7(9) . . . . ?
C52 C53 C54 C55 0.0(15) . . . . ?
C53 C54 C55 C56 0.8(14) . . . . ?
C54 C55 C56 C51 0.1(12) . . . . ?
C56 C51 C52 C53 2.4(11) . . . . ?
C61 P1 C1 Re1 175.7(3) . . . . ?
C61 P1 C1 C2 76.8(4) . . . . ?
C61 P1 C41 C42 72.1(5) . . . . ?
C61 P1 C41 C46 -105.2(5) . . . . ?
C61 P1 C51 C52 3.6(6) . . . . ?
C61 P1 C51 C56 -174.0(5) . . . . ?
C61 C62 C63 C64 -1.0(9) . . . . ?
C62 C61 C66 C65 1.3(9) . . . . ?
C62 C63 C64 C65 1.1(10) . . . . ?
C63 C64 C65 C66 0.0(10) . . . . ?
C64 C65 C66 C61 -1.2(10) . . . . ?
C66 C61 C62 C63 -0.2(8) . . . . ?
C71 P2 C4 Re1 -69.6(4) . . . . ?
C71 P2 C4 C3 -167.6(4) . . . . ?
C71 P2 C81 C82 -168.9(5) . . . . ?
C71 P2 C81 C86 14.5(6) . . . . ?
C71 P2 C91 C92 -116.6(5) . . . . ?
C71 P2 C91 C96 62.4(5) . . . . ?
C71 C72 C73 C74 2.3(11) . . . . ?
C72 C71 C76 C75 0.7(8) . . . . ?
C72 C73 C74 C75 -0.9(10) . . . . ?
C73 C74 C75 C76 -0.7(9) . . . . ?
C74 C75 C76 C71 0.8(8) . . . . ?
C76 C71 C72 C73 -2.2(9) . . . . ?
C81 P2 C4 Re1 174.0(3) . . . . ?
C81 P2 C4 C3 75.9(5) . . . . ?
C81 P2 C71 C72 99.6(5) . . . . ?
C81 P2 C71 C76 -79.3(4) . . . . ?
C81 P2 C91 C92 -1.7(5) . . . . ?
C81 P2 C91 C96 177.3(4) . . . . ?
C81 C82 C83 C84 1.1(10) . . . . ?
C82 C81 C86 C85 -2.4(10) . . . . ?
C82 C83 C84 C85 -2.8(11) . . . . ?
C83 C84 C85 C86 1.9(11) . . . . ?
C84 C85 C86 C81 0.7(11) . . . . ?
C86 C81 C82 C83 1.5(9) . . . . ?
C91 P2 C4 Re1 52.6(4) . . . . ?
C91 P2 C4 C3 -45.4(5) . . . . ?
C91 P2 C71 C72 -146.5(5) . . . . ?
C91 P2 C71 C76 34.7(5) . . . . ?
C91 P2 C81 C82 77.6(5) . . . . ?
C91 P2 C81 C86 -99.1(5) . . . . ?
C91 C92 C93 C94 -0.4(11) . . . . ?
C92 C91 C96 C95 -0.3(8) . . . . ?
C92 C93 C94 C95 0.0(12) . . . . ?
C93 C94 C95 C96 0.2(11) . . . . ?
C94 C95 C96 C91 -0.1(9) . . . . ?
C96 C91 C92 C93 0.5(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.682 0.250 -0.068 699.6 186.9 '4 DCM'
2 -0.704 0.750 -0.318 699.6 183.1 '4 DCM'
