#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:52:25 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133663.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_7133663
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         'C76 H56 Cl4 N2 P2 Re, 7[CH2Cl2]'
_chemical_formula_sum            'C83 H70 Cl18 N2 P2 Re'
_chemical_formula_weight         1981.65
_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   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                 110.713(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6823(7)
_cell_length_b                   18.6829(7)
_cell_length_c                   24.3283(8)
_cell_measurement_reflns_used    11121
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.2970
_cell_measurement_theta_min      3.0160
_cell_volume                     8367.8(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1788
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00 109.00   1.00   38.00    --  113.00-111.00-120.00   64
  2  ω    -73.00 -10.00   1.00   12.00    --  -40.20 125.00 -30.00   63
  3  ω    -89.00  -6.00   1.00   12.00    --  -40.20 -19.00-120.00   83
  4  ω   -116.00 -17.00   1.00   12.00    --  -40.20 -37.00-180.00   99
  5  ω    -14.00  73.00   1.00   12.00    --   40.20 -77.00  90.00   87
  6  ω     42.00  86.00   1.00   12.00    --   40.20-125.00 -60.00   44
  7  ω     29.00 105.00   1.00   38.00    --  113.00 -94.00 -30.00   76
  8  ω     49.00 144.00   1.00   38.00    --  113.00 -30.00 -90.00   95
  9  ω     82.00 118.00   1.00   38.00    --  113.00  30.00 150.00   36
 10  ω     50.00 109.00   1.00   38.00    --  113.00-111.00  60.00   59
 11  ω    121.00 178.00   1.00   38.00    --  113.00  30.00 150.00   57
 12  ω    108.00 178.00   1.00   38.00    --  113.00 111.00  30.00   70
 13  ω     89.00 171.00   1.00   38.00    --  113.00  45.00  90.00   82
 14  ω     38.00 144.00   1.00   38.00    --  113.00 -30.00  90.00  106
 15  ω     35.00 140.00   1.00   38.00    --  113.00 -77.00  60.00  105
;
_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      0.0381873000
_diffrn_orient_matrix_UB_12      0.0351295000
_diffrn_orient_matrix_UB_13      0.0604467000
_diffrn_orient_matrix_UB_21      -0.0727975000
_diffrn_orient_matrix_UB_22      0.0333360000
_diffrn_orient_matrix_UB_23      -0.0025224000
_diffrn_orient_matrix_UB_31      -0.0158886000
_diffrn_orient_matrix_UB_32      -0.0666672000
_diffrn_orient_matrix_UB_33      0.0304011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.1273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52122
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.944
_diffrn_reflns_theta_min         2.400
_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    8.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             3972
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         17288
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0733
_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)+(0.0893P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10965
_reflns_number_total             17288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04079a2.cif
_cod_data_source_block           tsang7a_100k
_cod_depositor_comments
'Adding full bibliography for 7133660--7133663.cif.'
_cod_original_cell_volume        8367.8(5)
_cod_database_code               7133663
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Re Cl4 P C40 H38'
_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   0.619
_shelx_estimated_absorpt_t_min   0.538
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 Re1, P1, P2, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45),
 C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65), C66(H66),
 C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1195 electrons were 
found in a volume of 3116Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[CH2Cl2] per Asymmetric Unit 
which account for 1176 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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.697
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 0.24944(2) 0.67712(2) 0.49278(2) 0.02230(10) Uani 1 1 d . . . . .
Cl1 Cl 0.28782(11) 0.76956(13) 0.44002(9) 0.0390(5) Uani 1 1 d . . . . .
Cl2 Cl 0.20986(10) 0.77923(10) 0.53591(8) 0.0318(4) Uani 1 1 d . . . . .
Cl3 Cl 0.13498(9) 0.68776(10) 0.41459(7) 0.0270(4) Uani 1 1 d . . . . .
Cl4 Cl 0.36393(9) 0.69647(10) 0.56998(7) 0.0260(4) Uani 1 1 d . . . . .
P1 P 0.33880(10) 0.59590(12) 0.39783(7) 0.0253(4) Uani 1 1 d . . . . .
P2 P 0.15891(9) 0.61325(10) 0.59304(7) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.4533(4) 0.3943(4) 0.7047(3) 0.0310(15) Uani 1 1 d . . . . .
N2 N 0.0412(4) 0.3774(4) 0.3075(3) 0.0342(17) Uani 1 1 d . . . . .
C1 C 0.3095(4) 0.5997(4) 0.4595(3) 0.0257(14) Uani 1 1 d . . . . .
H1 H 0.351839 0.583831 0.494316 0.031 Uiso 1 1 calc R U . . .
C2 C 0.2456(3) 0.5680(4) 0.4662(3) 0.0190(12) Uani 1 1 d . . . . .
C3 C 0.2553(4) 0.5713(4) 0.5305(3) 0.0205(13) Uani 1 1 d . . . . .
C4 C 0.1903(4) 0.6069(4) 0.5333(3) 0.0244(14) Uani 1 1 d . . . . .
H4 H 0.148790 0.586793 0.499908 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1866(4) 0.5218(4) 0.4246(3) 0.0223(14) Uani 1 1 d . . . . .
C6 C 0.3135(3) 0.5330(4) 0.5750(3) 0.0187(13) Uani 1 1 d . . . . .
C12 C 0.1549(4) 0.5382(5) 0.3646(3) 0.0267(16) Uani 1 1 d . . . . .
H12 H 0.165948 0.582345 0.350191 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1070(4) 0.4898(5) 0.3257(3) 0.0286(17) Uani 1 1 d . . . . .
H13 H 0.086705 0.500252 0.284862 0.034 Uiso 1 1 calc R U . . .
C14 C 0.0896(4) 0.4268(4) 0.3473(3) 0.0240(15) Uani 1 1 d . . . . .
C15 C 0.1171(4) 0.4124(4) 0.4071(3) 0.0242(15) Uani 1 1 d . . . . .
H15 H 0.102689 0.370367 0.422080 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1661(4) 0.4602(4) 0.4452(3) 0.0254(16) Uani 1 1 d . . . . .
H16 H 0.185596 0.449856 0.486016 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0247(4) 0.3956(5) 0.2641(3) 0.0306(17) Uani 1 1 d . . . . .
C18 C -0.0616(4) 0.4575(5) 0.2538(3) 0.0343(19) Uani 1 1 d . . . . .
H18 H -0.043448 0.497291 0.279048 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1266(5) 0.4635(5) 0.2062(4) 0.0359(19) Uani 1 1 d . . . . .
H19 H -0.152245 0.507589 0.197506 0.043 Uiso 1 1 calc R U . . .
C20 C -0.1537(4) 0.4016(5) 0.1708(3) 0.0352(19) Uani 1 1 d . . . . .
H20 H -0.198727 0.404356 0.139012 0.042 Uiso 1 1 calc R U . . .
C21 C -0.1172(4) 0.3401(5) 0.1813(4) 0.039(2) Uani 1 1 d . . . . .
H21 H -0.135821 0.299907 0.156695 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0513(4) 0.3347(5) 0.2287(3) 0.0293(17) Uani 1 1 d . . . . .
C23 C 0.0001(5) 0.2777(5) 0.2520(4) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.0031(6) 0.2049(6) 0.2382(4) 0.052(3) Uani 1 1 d . . . . .
H24 H -0.035426 0.183591 0.206952 0.063 Uiso 1 1 calc R U . . .
C25 C 0.0628(6) 0.1651(6) 0.2706(5) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.066258 0.116639 0.260095 0.073 Uiso 1 1 calc R U . . .
C26 C 0.1174(6) 0.1940(6) 0.3179(5) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.156473 0.164392 0.340566 0.071 Uiso 1 1 calc R U . . .
C27 C 0.1165(5) 0.2661(6) 0.3331(4) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.155542 0.286883 0.364246 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0567(4) 0.3057(5) 0.3012(3) 0.0322(18) Uani 1 1 d . . . . .
C32 C 0.3350(4) 0.4655(4) 0.5602(3) 0.0233(15) Uani 1 1 d . . . . .
H32 H 0.317131 0.450610 0.520330 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3811(4) 0.4206(4) 0.6019(3) 0.0196(13) Uani 1 1 d . . . . .
H33 H 0.393792 0.375277 0.590643 0.024 Uiso 1 1 calc R U . . .
C34 C 0.4092(4) 0.4420(4) 0.6610(3) 0.0248(15) Uani 1 1 d . . . . .
C35 C 0.3913(4) 0.5106(4) 0.6765(3) 0.0252(15) Uani 1 1 d . . . . .
H35 H 0.411278 0.526647 0.716038 0.030 Uiso 1 1 calc R U . . .
C36 C 0.3452(3) 0.5537(4) 0.6344(3) 0.0202(14) Uani 1 1 d . . . . .
H36 H 0.333903 0.599675 0.645555 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4336(4) 0.3274(5) 0.7148(3) 0.0303(16) Uani 1 1 d . . . . .
C38 C 0.3726(5) 0.2859(6) 0.6852(4) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.334266 0.305580 0.652888 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3681(5) 0.2180(5) 0.7024(4) 0.042(2) Uani 1 1 d . . . . .
H39 H 0.327284 0.189531 0.681035 0.051 Uiso 1 1 calc R U . . .
C40 C 0.4234(6) 0.1884(5) 0.7519(4) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.418352 0.141226 0.764574 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4843(5) 0.2280(5) 0.7816(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.522087 0.207861 0.814066 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4903(4) 0.2973(5) 0.7639(3) 0.0305(17) Uani 1 1 d . . . . .
C43 C 0.5448(5) 0.3516(5) 0.7850(3) 0.0320(18) Uani 1 1 d . . . . .
C44 C 0.6133(5) 0.3539(6) 0.8306(4) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.631733 0.313678 0.855228 0.052 Uiso 1 1 calc R U . . .
C45 C 0.6530(5) 0.4175(6) 0.8381(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.697240 0.422103 0.870593 0.053 Uiso 1 1 calc R U . . .
C46 C 0.6292(5) 0.4732(6) 0.7994(4) 0.048(3) Uani 1 1 d . . . . .
H46 H 0.660396 0.513244 0.803548 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5616(5) 0.4743(5) 0.7543(4) 0.0338(18) Uani 1 1 d . . . . .
H47 H 0.544301 0.514986 0.729963 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5215(4) 0.4120(5) 0.7476(3) 0.0293(17) Uani 1 1 d . . . . .
C51 C 0.4106(4) 0.6600(5) 0.4097(3) 0.0315(18) Uani 1 1 d . . . . .
C52 C 0.4543(5) 0.6797(7) 0.4658(4) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.445283 0.661454 0.498991 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5117(5) 0.7266(7) 0.4730(4) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.543374 0.738609 0.511429 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5232(5) 0.7560(6) 0.4244(4) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.560406 0.790453 0.429444 0.052 Uiso 1 1 calc R U . . .
C55 C 0.4793(5) 0.7343(6) 0.3682(4) 0.042(2) Uani 1 1 d . . . . .
H55 H 0.487990 0.752873 0.334968 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4242(5) 0.6870(5) 0.3602(3) 0.0351(19) Uani 1 1 d . . . . .
H56 H 0.395033 0.672141 0.321759 0.042 Uiso 1 1 calc R U . . .
C57 C 0.3785(4) 0.5079(5) 0.3987(3) 0.0293(17) Uani 1 1 d . . . . .
C58 C 0.4495(4) 0.5005(5) 0.4011(4) 0.039(2) Uani 1 1 d . . . . .
H58 H 0.478792 0.541701 0.404076 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4774(5) 0.4339(6) 0.3993(4) 0.041(2) Uani 1 1 d . . . . .
H59 H 0.525996 0.429589 0.400524 0.050 Uiso 1 1 calc R U . . .
C60 C 0.4371(5) 0.3737(5) 0.3958(3) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.457225 0.327865 0.394377 0.045 Uiso 1 1 calc R U . . .
C61 C 0.3650(5) 0.3801(6) 0.3944(5) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.336441 0.338670 0.392864 0.057 Uiso 1 1 calc R U . . .
C62 C 0.3361(4) 0.4489(5) 0.3954(4) 0.0363(19) Uani 1 1 d . . . . .
H62 H 0.287395 0.454200 0.393687 0.044 Uiso 1 1 calc R U . . .
C63 C 0.2739(4) 0.6107(6) 0.3253(3) 0.038(2) Uani 1 1 d . . . . .
C64 C 0.2635(5) 0.5588(6) 0.2822(3) 0.045(2) Uani 1 1 d . . . . .
H64 H 0.291922 0.516363 0.291398 0.054 Uiso 1 1 calc R U . . .
C65 C 0.2115(5) 0.5677(7) 0.2248(4) 0.056(3) Uani 1 1 d . . . . .
H65 H 0.203068 0.531038 0.196028 0.067 Uiso 1 1 calc R U . . .
C66 C 0.1733(5) 0.6317(8) 0.2121(4) 0.061(4) Uani 1 1 d . . . . .
H66 H 0.138987 0.639502 0.173781 0.073 Uiso 1 1 calc R U . . .
C67 C 0.1848(4) 0.6855(6) 0.2554(4) 0.045(2) Uani 1 1 d . . . . .
H67 H 0.158468 0.729270 0.246568 0.054 Uiso 1 1 calc R U . . .
C68 C 0.2360(4) 0.6728(6) 0.3120(3) 0.0361(19) Uani 1 1 d . . . . .
H68 H 0.244192 0.708494 0.341470 0.043 Uiso 1 1 calc R U . . .
C69 C 0.2223(4) 0.6344(5) 0.6648(3) 0.0296(17) Uani 1 1 d . . . . .
C70 C 0.2326(4) 0.5883(5) 0.7111(3) 0.0300(17) Uani 1 1 d . . . . .
H70 H 0.205868 0.544933 0.705693 0.036 Uiso 1 1 calc R U . . .
C71 C 0.2822(5) 0.6058(5) 0.7655(4) 0.037(2) Uani 1 1 d . . . . .
H71 H 0.288041 0.574653 0.797696 0.045 Uiso 1 1 calc R U . . .
C72 C 0.3229(4) 0.6661(5) 0.7744(4) 0.039(2) Uani 1 1 d . . . . .
H72 H 0.357822 0.675778 0.812127 0.047 Uiso 1 1 calc R U . . .
C73 C 0.3137(4) 0.7148(5) 0.7278(3) 0.0336(18) Uani 1 1 d . . . . .
H73 H 0.341555 0.757491 0.733680 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2626(4) 0.6980(4) 0.6732(3) 0.0277(16) Uani 1 1 d . . . . .
H74 H 0.254864 0.729907 0.641152 0.033 Uiso 1 1 calc R U . . .
C75 C 0.1205(4) 0.5271(4) 0.5983(3) 0.0237(15) Uani 1 1 d . . . . .
C76 C 0.1635(5) 0.4658(5) 0.6099(4) 0.039(2) Uani 1 1 d . . . . .
H76 H 0.213252 0.469099 0.614029 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1343(5) 0.4003(5) 0.6155(5) 0.046(2) Uani 1 1 d . . . . .
H77 H 0.164055 0.358764 0.623419 0.056 Uiso 1 1 calc R U . . .
C78 C 0.0620(5) 0.3948(5) 0.6095(4) 0.038(2) Uani 1 1 d . . . . .
H78 H 0.042617 0.349693 0.614532 0.046 Uiso 1 1 calc R U . . .
C79 C 0.0182(4) 0.4543(5) 0.5964(4) 0.038(2) Uani 1 1 d . . . . .
H79 H -0.031855 0.450188 0.591135 0.045 Uiso 1 1 calc R U . . .
C80 C 0.0474(4) 0.5212(5) 0.5907(3) 0.0288(16) Uani 1 1 d . . . . .
H80 H 0.017279 0.562470 0.581641 0.035 Uiso 1 1 calc R U . . .
C81 C 0.0874(4) 0.6787(5) 0.5757(3) 0.0278(15) Uani 1 1 d . . . . .
C82 C 0.0480(5) 0.6986(6) 0.5180(4) 0.041(2) Uani 1 1 d . . . . .
H82 H 0.057689 0.677011 0.486160 0.049 Uiso 1 1 calc R U . . .
C83 C -0.0055(5) 0.7504(6) 0.5078(4) 0.051(3) Uani 1 1 d . . . . .
H83 H -0.033610 0.763145 0.468498 0.061 Uiso 1 1 calc R U . . .
C84 C -0.0184(5) 0.7830(5) 0.5527(4) 0.040(2) Uani 1 1 d . . . . .
H84 H -0.053914 0.819865 0.544227 0.048 Uiso 1 1 calc R U . . .
C85 C 0.0181(5) 0.7647(5) 0.6098(4) 0.041(2) Uani 1 1 d . . . . .
H85 H 0.007256 0.787059 0.640800 0.050 Uiso 1 1 calc R U . . .
C86 C 0.0723(4) 0.7116(5) 0.6217(3) 0.0292(16) Uani 1 1 d . . . . .
H86 H 0.098745 0.698113 0.661194 0.035 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'
N N 0.0311 0.0180 '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 82.94(8) . . ?
Cl3 Re1 Cl1 84.37(6) . . ?
Cl3 Re1 Cl2 85.56(6) . . ?
Cl3 Re1 Cl4 166.53(6) . . ?
Cl4 Re1 Cl1 85.68(6) . . ?
Cl4 Re1 Cl2 84.23(6) . . ?
C1 Re1 Cl1 88.0(2) . . ?
C1 Re1 Cl2 166.2(2) . . ?
C1 Re1 Cl3 103.92(19) . . ?
C1 Re1 Cl4 84.75(19) . . ?
C1 Re1 C4 102.2(3) . . ?
C2 Re1 Cl1 120.30(18) . . ?
C2 Re1 Cl2 153.86(19) . . ?
C2 Re1 Cl3 85.17(17) . . ?
C2 Re1 Cl4 107.73(17) . . ?
C2 Re1 C1 39.1(3) . . ?
C2 Re1 C3 41.1(2) . . ?
C2 Re1 C4 66.3(3) . . ?
C3 Re1 Cl1 153.40(19) . . ?
C3 Re1 Cl2 120.66(19) . . ?
C3 Re1 Cl3 107.93(17) . . ?
C3 Re1 Cl4 84.88(17) . . ?
C3 Re1 C1 66.4(3) . . ?
C3 Re1 C4 39.1(3) . . ?
C4 Re1 Cl1 166.59(19) . . ?
C4 Re1 Cl2 88.5(2) . . ?
C4 Re1 Cl3 84.69(18) . . ?
C4 Re1 Cl4 103.76(17) . . ?
C1 P1 C51 107.9(4) . . ?
C1 P1 C57 106.9(4) . . ?
C1 P1 C63 119.3(4) . . ?
C51 P1 C57 106.9(4) . . ?
C51 P1 C63 107.5(4) . . ?
C63 P1 C57 107.7(4) . . ?
C4 P2 C69 119.2(4) . . ?
C4 P2 C75 106.0(4) . . ?
C4 P2 C81 108.9(4) . . ?
C69 P2 C75 107.0(4) . . ?
C69 P2 C81 107.1(4) . . ?
C81 P2 C75 108.1(4) . . ?
C37 N1 C34 125.0(7) . . ?
C37 N1 C48 109.8(7) . . ?
C48 N1 C34 124.9(7) . . ?
C17 N2 C14 124.9(7) . . ?
C28 N2 C14 125.2(6) . . ?
C28 N2 C17 109.4(7) . . ?
Re1 C1 H1 106.2 . . ?
P1 C1 Re1 135.3(4) . . ?
P1 C1 H1 106.2 . . ?
C2 C1 Re1 68.0(4) . . ?
C2 C1 P1 128.9(6) . . ?
C2 C1 H1 106.2 . . ?
C1 C2 Re1 72.8(5) . . ?
C1 C2 C3 107.6(6) . . ?
C1 C2 C5 130.4(6) . . ?
C3 C2 Re1 70.7(4) . . ?
C3 C2 C5 120.2(6) . . ?
C5 C2 Re1 133.3(5) . . ?
C2 C3 Re1 68.2(4) . . ?
C4 C3 Re1 71.9(4) . . ?
C4 C3 C2 105.9(5) . . ?
C6 C3 Re1 132.4(5) . . ?
C6 C3 C2 121.9(6) . . ?
C6 C3 C4 131.3(6) . . ?
Re1 C4 H4 105.6 . . ?
P2 C4 Re1 136.0(4) . . ?
P2 C4 H4 105.6 . . ?
C3 C4 Re1 69.0(4) . . ?
C3 C4 P2 129.2(5) . . ?
C3 C4 H4 105.6 . . ?
C12 C5 C2 121.6(7) . . ?
C16 C5 C2 119.3(6) . . ?
C16 C5 C12 119.0(7) . . ?
C32 C6 C3 118.5(6) . . ?
C36 C6 C3 124.9(7) . . ?
C36 C6 C32 116.1(6) . . ?
C5 C12 H12 119.8 . . ?
C5 C12 C13 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 N2 119.3(7) . . ?
C13 C14 C15 120.5(7) . . ?
C15 C14 N2 120.2(7) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C5 C16 C15 121.1(6) . . ?
C5 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N2 C17 C22 108.0(7) . . ?
C18 C17 N2 130.5(8) . . ?
C18 C17 C22 121.5(7) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(8) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.9 . . ?
C18 C19 C20 118.2(8) . . ?
C20 C19 H19 120.9 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C23 107.4(7) . . ?
C21 C22 C17 118.6(8) . . ?
C21 C22 C23 134.0(8) . . ?
C24 C23 C22 134.7(8) . . ?
C24 C23 C28 118.2(8) . . ?
C28 C23 C22 107.0(8) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(9) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(10) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(10) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.2(9) . . ?
C28 C27 H27 121.4 . . ?
N2 C28 C23 108.1(7) . . ?
C27 C28 N2 129.1(8) . . ?
C27 C28 C23 122.7(9) . . ?
C6 C32 H32 118.9 . . ?
C33 C32 C6 122.2(6) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(7) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 N1 120.2(7) . . ?
C33 C34 C35 119.1(6) . . ?
C35 C34 N1 120.7(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(7) . . ?
C36 C35 H35 120.1 . . ?
C6 C36 H36 118.6 . . ?
C35 C36 C6 122.9(7) . . ?
C35 C36 H36 118.6 . . ?
N1 C37 C38 131.8(7) . . ?
N1 C37 C42 108.9(7) . . ?
C38 C37 C42 119.2(8) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(8) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.0(9) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C43 106.6(7) . . ?
C41 C42 C37 120.1(8) . . ?
C41 C42 C43 133.3(7) . . ?
C44 C43 C42 133.6(8) . . ?
C44 C43 C48 118.8(9) . . ?
C48 C43 C42 107.5(7) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 C43 117.6(8) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(8) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 118.3 . . ?
C45 C46 C47 123.4(10) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 122.3 . . ?
C48 C47 C46 115.3(8) . . ?
C48 C47 H47 122.3 . . ?
N1 C48 C43 107.1(7) . . ?
C47 C48 N1 129.5(8) . . ?
C47 C48 C43 123.4(7) . . ?
C52 C51 P1 121.1(7) . . ?
C52 C51 C56 120.4(9) . . ?
C56 C51 P1 118.4(7) . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.1(9) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(9) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.1(10) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(9) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 120.3 . . ?
C55 C56 C51 119.5(8) . . ?
C55 C56 H56 120.3 . . ?
C58 C57 P1 120.9(7) . . ?
C62 C57 P1 118.6(6) . . ?
C62 C57 C58 120.5(8) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(9) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.4(9) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 120.3 . . ?
C59 C60 C61 119.3(9) . . ?
C61 C60 H60 120.3 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.0(10) . . ?
C62 C61 H61 120.5 . . ?
C57 C62 C61 119.6(8) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 P1 119.9(7) . . ?
C68 C63 P1 120.3(8) . . ?
C68 C63 C64 119.8(8) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(10) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.6(10) . . ?
C66 C65 H65 121.2 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(8) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.8 . . ?
C68 C67 C66 118.5(10) . . ?
C68 C67 H67 120.8 . . ?
C63 C68 C67 121.4(10) . . ?
C63 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 P2 120.6(7) . . ?
C70 C69 C74 119.9(7) . . ?
C74 C69 P2 119.4(6) . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119.2(8) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 121.9(8) . . ?
C72 C71 H71 119.0 . . ?
C71 C72 H72 119.8 . . ?
C71 C72 C73 120.4(7) . . ?
C73 C72 H72 119.8 . . ?
C72 C73 H73 121.1 . . ?
C74 C73 C72 117.7(8) . . ?
C74 C73 H73 121.1 . . ?
C69 C74 H74 119.6 . . ?
C73 C74 C69 120.7(8) . . ?
C73 C74 H74 119.6 . . ?
C76 C75 P2 120.5(6) . . ?
C80 C75 P2 120.1(7) . . ?
C80 C75 C76 119.3(8) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(8) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(9) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 119.9 . . ?
C79 C78 C77 120.1(9) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(8) . . ?
C80 C79 H79 120.1 . . ?
C75 C80 C79 120.0(8) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 P2 121.9(6) . . ?
C82 C81 C86 119.3(8) . . ?
C86 C81 P2 118.8(6) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 118.9(9) . . ?
C83 C82 H82 120.5 . . ?
C82 C83 H83 119.4 . . ?
C84 C83 C82 121.2(9) . . ?
C84 C83 H83 119.4 . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.9(9) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 H85 120.8 . . ?
C84 C85 C86 118.3(9) . . ?
C86 C85 H85 120.8 . . ?
C81 C86 C85 120.3(7) . . ?
C81 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
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
Re1 Cl1 2.426(2) . ?
Re1 Cl2 2.434(2) . ?
Re1 Cl3 2.3878(15) . ?
Re1 Cl4 2.3964(15) . ?
Re1 C1 2.196(8) . ?
Re1 C2 2.131(8) . ?
Re1 C3 2.165(8) . ?
Re1 C4 2.204(8) . ?
P1 C1 1.789(8) . ?
P1 C51 1.796(9) . ?
P1 C57 1.817(8) . ?
P1 C63 1.797(7) . ?
P2 C4 1.773(7) . ?
P2 C69 1.795(7) . ?
P2 C75 1.803(8) . ?
P2 C81 1.798(8) . ?
N1 C34 1.423(9) . ?
N1 C37 1.357(11) . ?
N1 C48 1.417(9) . ?
N2 C14 1.430(9) . ?
N2 C17 1.395(9) . ?
N2 C28 1.394(12) . ?
C1 H1 1.0000 . ?
C1 C2 1.451(9) . ?
C2 C3 1.509(9) . ?
C2 C5 1.514(9) . ?
C3 C4 1.464(10) . ?
C3 C6 1.455(9) . ?
C4 H4 1.0000 . ?
C5 C12 1.403(9) . ?
C5 C16 1.371(11) . ?
C6 C32 1.417(11) . ?
C6 C36 1.410(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(12) . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.341(13) . ?
C17 C22 1.412(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.427(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.330(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(10) . ?
C22 C23 1.440(12) . ?
C23 C24 1.406(14) . ?
C23 C28 1.415(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(10) . ?
C34 C35 1.416(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(12) . ?
C37 C42 1.430(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.350(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.419(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(14) . ?
C42 C43 1.433(13) . ?
C43 C44 1.411(10) . ?
C43 C48 1.421(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(12) . ?
C51 C52 1.380(12) . ?
C51 C56 1.415(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.358(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(12) . ?
C57 C62 1.368(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(14) . ?
C59 H59 0.9500 . ?
C59 C60 1.362(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.411(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.408(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(14) . ?
C63 C68 1.356(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.420(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(18) . ?
C66 H66 0.9500 . ?
C66 C67 1.417(17) . ?
C67 H67 0.9500 . ?
C67 C68 1.410(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(12) . ?
C69 C74 1.402(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.376(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.355(13) . ?
C72 H72 0.9500 . ?
C72 C73 1.412(13) . ?
C73 H73 0.9500 . ?
C73 C74 1.390(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.393(12) . ?
C75 C80 1.387(10) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.382(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(14) . ?
C79 H79 0.9500 . ?
C79 C80 1.404(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.393(11) . ?
C81 C86 1.398(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.387(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.352(14) . ?
C84 H84 0.9500 . ?
C84 C85 1.363(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.410(13) . ?
C86 H86 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 -62.5(5) . . . . ?
Re1 C1 C2 C5 132.8(8) . . . . ?
Re1 C2 C3 C4 62.5(5) . . . . ?
Re1 C2 C3 C6 -127.3(7) . . . . ?
Re1 C2 C5 C12 61.2(10) . . . . ?
Re1 C2 C5 C16 -122.3(7) . . . . ?
Re1 C3 C4 P2 -132.9(7) . . . . ?
Re1 C3 C6 C32 -123.7(7) . . . . ?
Re1 C3 C6 C36 64.1(9) . . . . ?
P1 C1 C2 Re1 -131.2(6) . . . . ?
P1 C1 C2 C3 166.3(6) . . . . ?
P1 C1 C2 C5 1.6(12) . . . . ?
P1 C51 C52 C53 176.6(9) . . . . ?
P1 C51 C56 C55 -178.5(7) . . . . ?
P1 C57 C58 C59 -177.3(7) . . . . ?
P1 C57 C62 C61 178.3(7) . . . . ?
P1 C63 C64 C65 178.4(9) . . . . ?
P1 C63 C68 C67 -179.9(7) . . . . ?
P2 C69 C70 C71 179.3(7) . . . . ?
P2 C69 C74 C73 -177.9(7) . . . . ?
P2 C75 C76 C77 178.2(7) . . . . ?
P2 C75 C80 C79 -178.3(6) . . . . ?
P2 C81 C82 C83 -178.8(8) . . . . ?
P2 C81 C86 C85 178.1(7) . . . . ?
N1 C34 C35 C36 -175.8(7) . . . . ?
N1 C37 C38 C39 175.8(10) . . . . ?
N1 C37 C42 C41 -177.6(8) . . . . ?
N1 C37 C42 C43 2.6(10) . . . . ?
N2 C14 C15 C16 178.0(7) . . . . ?
N2 C17 C18 C19 178.6(9) . . . . ?
N2 C17 C22 C21 -179.5(8) . . . . ?
N2 C17 C22 C23 0.6(11) . . . . ?
C1 P1 C51 C52 27.2(9) . . . . ?
C1 P1 C51 C56 -156.4(6) . . . . ?
C1 P1 C57 C58 -122.3(7) . . . . ?
C1 P1 C57 C62 59.4(7) . . . . ?
C1 P1 C63 C64 -123.0(8) . . . . ?
C1 P1 C63 C68 58.3(9) . . . . ?
C1 C2 C3 Re1 63.9(5) . . . . ?
C1 C2 C3 C4 126.4(6) . . . . ?
C1 C2 C3 C6 -63.4(9) . . . . ?
C1 C2 C5 C12 -44.4(12) . . . . ?
C1 C2 C5 C16 132.0(8) . . . . ?
C2 C3 C4 Re1 -60.1(5) . . . . ?
C2 C3 C4 P2 167.1(6) . . . . ?
C2 C3 C6 C32 -35.0(10) . . . . ?
C2 C3 C6 C36 152.8(7) . . . . ?
C2 C5 C12 C13 172.0(7) . . . . ?
C2 C5 C16 C15 -173.6(7) . . . . ?
C3 C2 C5 C12 152.5(7) . . . . ?
C3 C2 C5 C16 -31.1(10) . . . . ?
C3 C6 C32 C33 -169.4(7) . . . . ?
C3 C6 C36 C35 169.3(7) . . . . ?
C4 P2 C69 C70 -121.0(7) . . . . ?
C4 P2 C69 C74 57.6(8) . . . . ?
C4 P2 C75 C76 61.7(7) . . . . ?
C4 P2 C75 C80 -118.2(6) . . . . ?
C4 P2 C81 C82 21.3(9) . . . . ?
C4 P2 C81 C86 -157.1(7) . . . . ?
C4 C3 C6 C32 132.4(8) . . . . ?
C4 C3 C6 C36 -39.8(12) . . . . ?
C5 C2 C3 Re1 -129.5(7) . . . . ?
C5 C2 C3 C4 -67.0(9) . . . . ?
C5 C2 C3 C6 103.2(8) . . . . ?
C5 C12 C13 C14 2.0(12) . . . . ?
C6 C3 C4 Re1 131.0(8) . . . . ?
C6 C3 C4 P2 -1.9(13) . . . . ?
C6 C32 C33 C34 -1.1(11) . . . . ?
C12 C5 C16 C15 2.9(12) . . . . ?
C12 C13 C14 N2 -179.5(7) . . . . ?
C12 C13 C14 C15 2.2(12) . . . . ?
C13 C14 C15 C16 -3.8(12) . . . . ?
C14 N2 C17 C18 -9.1(16) . . . . ?
C14 N2 C17 C22 171.4(8) . . . . ?
C14 N2 C28 C23 -171.4(9) . . . . ?
C14 N2 C28 C27 5.5(16) . . . . ?
C14 C15 C16 C5 1.2(12) . . . . ?
C16 C5 C12 C13 -4.5(12) . . . . ?
C17 N2 C14 C13 -47.0(12) . . . . ?
C17 N2 C14 C15 131.2(9) . . . . ?
C17 N2 C28 C23 1.1(11) . . . . ?
C17 N2 C28 C27 178.0(10) . . . . ?
C17 C18 C19 C20 2.6(14) . . . . ?
C17 C22 C23 C24 176.8(13) . . . . ?
C17 C22 C23 C28 0.1(11) . . . . ?
C18 C17 C22 C21 1.0(14) . . . . ?
C18 C17 C22 C23 -178.9(9) . . . . ?
C18 C19 C20 C21 -2.2(15) . . . . ?
C19 C20 C21 C22 1.2(15) . . . . ?
C20 C21 C22 C17 -0.5(14) . . . . ?
C20 C21 C22 C23 179.3(11) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C21 C22 C23 C28 -179.8(10) . . . . ?
C22 C17 C18 C19 -2.1(14) . . . . ?
C22 C23 C24 C25 179.6(13) . . . . ?
C22 C23 C28 N2 -0.7(11) . . . . ?
C22 C23 C28 C27 -177.8(9) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C23 C28 N2 -178.1(10) . . . . ?
C24 C23 C28 C27 4.8(17) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 N2 178.8(11) . . . . ?
C26 C27 C28 C23 -4.7(17) . . . . ?
C28 N2 C14 C13 124.3(9) . . . . ?
C28 N2 C14 C15 -57.4(12) . . . . ?
C28 N2 C17 C18 178.4(10) . . . . ?
C28 N2 C17 C22 -1.0(10) . . . . ?
C28 C23 C24 C25 -4.0(19) . . . . ?
C32 C6 C36 C35 -3.0(10) . . . . ?
C32 C33 C34 N1 176.3(7) . . . . ?
C32 C33 C34 C35 -1.9(11) . . . . ?
C33 C34 C35 C36 2.3(11) . . . . ?
C34 N1 C37 C38 5.8(16) . . . . ?
C34 N1 C37 C42 -177.1(8) . . . . ?
C34 N1 C48 C43 175.9(8) . . . . ?
C34 N1 C48 C47 -4.8(15) . . . . ?
C34 C35 C36 C6 0.2(11) . . . . ?
C36 C6 C32 C33 3.5(11) . . . . ?
C37 N1 C34 C33 -55.5(11) . . . . ?
C37 N1 C34 C35 122.6(9) . . . . ?
C37 N1 C48 C43 1.1(10) . . . . ?
C37 N1 C48 C47 -179.6(9) . . . . ?
C37 C38 C39 C40 2.5(17) . . . . ?
C37 C42 C43 C44 -178.1(10) . . . . ?
C37 C42 C43 C48 -1.9(10) . . . . ?
C38 C37 C42 C41 -0.1(13) . . . . ?
C38 C37 C42 C43 -179.9(8) . . . . ?
C38 C39 C40 C41 -2.9(18) . . . . ?
C39 C40 C41 C42 1.8(17) . . . . ?
C40 C41 C42 C37 -0.4(15) . . . . ?
C40 C41 C42 C43 179.5(10) . . . . ?
C41 C42 C43 C44 2.0(18) . . . . ?
C41 C42 C43 C48 178.3(10) . . . . ?
C42 C37 C38 C39 -1.0(14) . . . . ?
C42 C43 C44 C45 179.1(10) . . . . ?
C42 C43 C48 N1 0.5(10) . . . . ?
C42 C43 C48 C47 -178.8(8) . . . . ?
C43 C44 C45 C46 -5.7(16) . . . . ?
C44 C43 C48 N1 177.5(8) . . . . ?
C44 C43 C48 C47 -1.9(14) . . . . ?
C44 C45 C46 C47 7.1(18) . . . . ?
C45 C46 C47 C48 -5.3(16) . . . . ?
C46 C47 C48 N1 -176.4(9) . . . . ?
C46 C47 C48 C43 2.8(14) . . . . ?
C48 N1 C34 C33 130.4(9) . . . . ?
C48 N1 C34 C35 -51.4(11) . . . . ?
C48 N1 C37 C38 -179.3(10) . . . . ?
C48 N1 C37 C42 -2.3(10) . . . . ?
C48 C43 C44 C45 3.2(14) . . . . ?
C51 P1 C1 Re1 70.7(6) . . . . ?
C51 P1 C1 C2 168.3(7) . . . . ?
C51 P1 C57 C58 -7.0(8) . . . . ?
C51 P1 C57 C62 174.8(6) . . . . ?
C51 P1 C63 C64 113.8(8) . . . . ?
C51 P1 C63 C68 -64.9(8) . . . . ?
C51 C52 C53 C54 3.0(19) . . . . ?
C52 C51 C56 C55 -2.1(14) . . . . ?
C52 C53 C54 C55 -4.2(17) . . . . ?
C53 C54 C55 C56 2.3(15) . . . . ?
C54 C55 C56 C51 0.8(13) . . . . ?
C56 C51 C52 C53 0.2(16) . . . . ?
C57 P1 C1 Re1 -174.6(5) . . . . ?
C57 P1 C1 C2 -77.1(8) . . . . ?
C57 P1 C51 C52 -87.5(9) . . . . ?
C57 P1 C51 C56 89.0(7) . . . . ?
C57 P1 C63 C64 -1.0(9) . . . . ?
C57 P1 C63 C68 -179.8(7) . . . . ?
C57 C58 C59 C60 -0.8(14) . . . . ?
C58 C57 C62 C61 0.1(13) . . . . ?
C58 C59 C60 C61 -0.4(14) . . . . ?
C59 C60 C61 C62 1.4(14) . . . . ?
C60 C61 C62 C57 -1.2(14) . . . . ?
C62 C57 C58 C59 1.0(13) . . . . ?
C63 P1 C1 Re1 -52.2(7) . . . . ?
C63 P1 C1 C2 45.3(9) . . . . ?
C63 P1 C51 C52 157.1(8) . . . . ?
C63 P1 C51 C56 -26.4(8) . . . . ?
C63 P1 C57 C58 108.3(7) . . . . ?
C63 P1 C57 C62 -70.0(7) . . . . ?
C63 C64 C65 C66 2.9(18) . . . . ?
C64 C63 C68 C67 1.4(14) . . . . ?
C64 C65 C66 C67 -1.5(18) . . . . ?
C65 C66 C67 C68 0.1(16) . . . . ?
C66 C67 C68 C63 0.0(14) . . . . ?
C68 C63 C64 C65 -2.9(16) . . . . ?
C69 P2 C4 Re1 -55.7(7) . . . . ?
C69 P2 C4 C3 44.6(9) . . . . ?
C69 P2 C75 C76 -66.5(7) . . . . ?
C69 P2 C75 C80 113.6(6) . . . . ?
C69 P2 C81 C82 151.6(8) . . . . ?
C69 P2 C81 C86 -26.9(8) . . . . ?
C69 C70 C71 C72 -2.1(14) . . . . ?
C70 C69 C74 C73 0.7(13) . . . . ?
C70 C71 C72 C73 2.2(15) . . . . ?
C71 C72 C73 C74 -0.7(14) . . . . ?
C72 C73 C74 C69 -0.6(13) . . . . ?
C74 C69 C70 C71 0.7(13) . . . . ?
C75 P2 C4 Re1 -176.3(5) . . . . ?
C75 P2 C4 C3 -76.0(8) . . . . ?
C75 P2 C69 C70 -1.0(8) . . . . ?
C75 P2 C69 C74 177.6(6) . . . . ?
C75 P2 C81 C82 -93.4(8) . . . . ?
C75 P2 C81 C86 88.2(7) . . . . ?
C75 C76 C77 C78 0.0(15) . . . . ?
C76 C75 C80 C79 1.8(11) . . . . ?
C76 C77 C78 C79 1.8(16) . . . . ?
C77 C78 C79 C80 -1.9(14) . . . . ?
C78 C79 C80 C75 0.1(13) . . . . ?
C80 C75 C76 C77 -1.8(13) . . . . ?
C81 P2 C4 Re1 67.7(6) . . . . ?
C81 P2 C4 C3 167.9(7) . . . . ?
C81 P2 C69 C70 114.8(7) . . . . ?
C81 P2 C69 C74 -66.6(7) . . . . ?
C81 P2 C75 C76 178.4(6) . . . . ?
C81 P2 C75 C80 -1.5(7) . . . . ?
C81 C82 C83 C84 2.0(17) . . . . ?
C82 C81 C86 C85 -0.4(13) . . . . ?
C82 C83 C84 C85 -2.9(18) . . . . ?
C83 C84 C85 C86 2.1(16) . . . . ?
C84 C85 C86 C81 -0.4(14) . . . . ?
C86 C81 C82 C83 -0.3(15) . . . . ?
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 -0.004 -0.802 -0.392 3116.4 1194.9 '28 DCM'
