# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2220810'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   5.5694(3)
_cell_length_b                   6.1838(3)
_cell_length_c                   27.2625(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.3510(15)
_cell_angle_gamma                90
_cell_volume                     936.22(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C24 H18 N4 O2 
# Dc =      1.40 Fooo =    412.00 Mu =      0.92 M =    394.43
# Found Formula = C24 H18 N4 O2 
# Dc =      1.40 FOOO =    412.00 Mu =      0.92 M =    394.43

_chemical_formula_sum            'C24 H18 N4 O2'
_chemical_formula_moiety         'C24 H18 N4 O2'
_chemical_compound_source        ?
_chemical_formula_weight         394.43


_cell_measurement_reflns_used    8252
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32
_cell_measurement_temperature    150

_exptl_crystal_description       'block fragment'
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    0.092

# Sheldrick geometric approximatio 0.99 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_ambient_pressure         101
_diffrn_reflns_number            25640
_reflns_number_total             3107
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3107 
# Theoretical number of reflections is about 6700 


_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         32.360
_diffrn_measured_fraction_theta_max 0.924

_diffrn_reflns_theta_full        25.565
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -8
_reflns_limit_h_max              7
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              40

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.52


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_number_parameters     136
_oxford_refine_ls_R_factor_ref   0.0674
_refine_ls_wR_factor_ref         0.1233
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_shift/su_max          0.0008021
_refine_ls_shift/su_mean         0.0000679


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3100
_refine_ls_R_factor_all          0.0674
_refine_ls_wR_factor_all         0.1233

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2350
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_gt          0.1137

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.26P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.42730(17) 0.18347(16) 0.62583(4) 0.0357 1.0000 Uani . . . . . .
C2 C 0.6310(2) 0.21209(18) 0.61287(4) 0.0248 1.0000 Uani . . . . . .
N3 N 0.82664(18) 0.09153(15) 0.62700(3) 0.0240 1.0000 Uani . . . . . .
C4 C 0.8357(2) -0.09438(17) 0.65708(4) 0.0219 1.0000 Uani . . . . . .
C5 C 0.6571(2) -0.1456(2) 0.68808(4) 0.0280 1.0000 Uani . . . . . .
C6 C 0.6787(2) -0.3345(2) 0.71582(5) 0.0339 1.0000 Uani . . . . . .
C7 C 0.8724(2) -0.4717(2) 0.71293(5) 0.0326 1.0000 Uani . . . . . .
C8 C 1.0509(2) -0.4188(2) 0.68214(5) 0.0306 1.0000 Uani . . . . . .
C9 C 1.0335(2) -0.23010(19) 0.65469(4) 0.0266 1.0000 Uani . . . . . .
C10 C 0.6808(2) 0.39188(18) 0.57790(4) 0.0237 1.0000 Uani . . . . . .
N11 N 0.86463(18) 0.36541(15) 0.54967(3) 0.0235 1.0000 Uani . . . . . .
C12 C 0.9034(2) 0.52059(18) 0.51667(4) 0.0232 1.0000 Uani . . . . . .
C13 C 0.7673(2) 0.71104(19) 0.51321(4) 0.0272 1.0000 Uani . . . . . .
C14 C 0.5794(2) 0.73558(19) 0.54302(4) 0.0287 1.0000 Uani . . . . . .
C15 C 0.5309(2) 0.57176(19) 0.57546(4) 0.0270 1.0000 Uani . . . . . .
H51 H 0.5206 -0.0521 0.6898 0.0352 1.0000 Uiso . . . . . .
H61 H 0.5550 -0.3685 0.7374 0.0415 1.0000 Uiso . . . . . .
H71 H 0.8867 -0.6007 0.7314 0.0399 1.0000 Uiso . . . . . .
H81 H 1.1879 -0.5113 0.6797 0.0386 1.0000 Uiso . . . . . .
H91 H 1.1575 -0.1887 0.6336 0.0328 1.0000 Uiso . . . . . .
H131 H 0.8043 0.8185 0.4897 0.0340 1.0000 Uiso . . . . . .
H141 H 0.4837 0.8641 0.5413 0.0346 1.0000 Uiso . . . . . .
H151 H 0.3987 0.5792 0.5957 0.0315 1.0000 Uiso . . . . . .
H31 H 0.9628 0.1270 0.6132 0.0318 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2601(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C2 . 1.2264(15) yes
C2 . N3 . 1.3519(15) yes
C2 . C10 . 1.5040(16) yes
N3 . C4 . 1.4109(14) yes
N3 . H31 . 0.899 no
C4 . C5 . 1.3893(16) yes
C4 . C9 . 1.3907(16) yes
C5 . C6 . 1.3918(18) yes
C5 . H51 . 0.959 no
C6 . C7 . 1.380(2) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.3878(18) yes
C7 . H71 . 0.944 no
C8 . C9 . 1.3856(16) yes
C8 . H81 . 0.960 no
C9 . H91 . 0.965 no
C10 . N11 . 1.3368(15) yes
C10 . C15 . 1.3893(16) yes
N11 . C12 . 1.3440(14) yes
C12 . C12 2_766 1.482(2) yes
C12 . C13 . 1.3999(16) yes
C13 . C14 . 1.3815(18) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.3847(17) yes
C14 . H141 . 0.956 no
C15 . H151 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . C2 . N3 . 125.57(11) yes
O1 . C2 . C10 . 120.55(11) yes
N3 . C2 . C10 . 113.88(10) yes
C2 . N3 . C4 . 127.39(10) yes
C2 . N3 . H31 . 115.7 no
C4 . N3 . H31 . 116.6 no
N3 . C4 . C5 . 122.94(10) yes
N3 . C4 . C9 . 117.24(10) yes
C5 . C4 . C9 . 119.82(11) yes
C4 . C5 . C6 . 119.05(11) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 121.0 no
C5 . C6 . C7 . 121.38(11) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 119.25(11) yes
C6 . C7 . H71 . 121.6 no
C8 . C7 . H71 . 119.2 no
C7 . C8 . C9 . 120.10(12) yes
C7 . C8 . H81 . 120.7 no
C9 . C8 . H81 . 119.2 no
C4 . C9 . C8 . 120.38(11) yes
C4 . C9 . H91 . 118.2 no
C8 . C9 . H91 . 121.4 no
C2 . C10 . N11 . 117.42(10) yes
C2 . C10 . C15 . 118.90(10) yes
N11 . C10 . C15 . 123.64(10) yes
C10 . N11 . C12 . 117.84(10) yes
C12 2_766 C12 . N11 . 116.68(12) yes
C12 2_766 C12 . C13 . 121.17(12) yes
N11 . C12 . C13 . 122.15(11) yes
C12 . C13 . C14 . 118.90(11) yes
C12 . C13 . H131 . 119.1 no
C14 . C13 . H131 . 122.0 no
C13 . C14 . C15 . 119.24(11) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.3 no
C10 . C15 . C14 . 118.09(11) yes
C10 . C15 . H151 . 119.9 no
C14 . C15 . H151 . 122.0 no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_database_code_depnum_ccdc_archive 'CCDC 2220811'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-17
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   7.0838(2)
_cell_length_b                   14.3946(3)
_cell_length_c                   25.8235(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.8555(12)
_cell_angle_gamma                90
_cell_volume                     2631.80(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Re -5.2083 5.8923 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417 52.0861
10.4720 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C24 H18 Cl2 F6 N4 O3 P1 Re1 
# Dc =      2.05 Fooo =   1568.00 Mu =    122.08 M =    812.50
# Found Formula = C24 H18 Cl2 F6 N4 O3 P1 Re1 
# Dc =      2.05 FOOO =   1568.00 Mu =    122.08 M =    812.50

_chemical_formula_sum            'C24 H18 Cl2 F6 N4 O3 P1 Re1'
_chemical_formula_moiety         'C24 H18 Cl2 F6 N4 O3 P1 Re1'
_chemical_compound_source        ?
_chemical_formula_weight         812.50


_cell_measurement_reflns_used    8905
_cell_measurement_theta_min      3
_cell_measurement_theta_max      72
_cell_measurement_temperature    150

_exptl_crystal_description       'needle fragment'
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    12.208

# Sheldrick geometric approximatio 0.29 0.29 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.29
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_ambient_pressure         101
_diffrn_reflns_number            22708
_reflns_number_total             5193
_diffrn_reflns_av_R_equivalents  0.038
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5193 
# Theoretical number of reflections is about 10419 


_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         72.397
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        72.397
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -8
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   1.48
_oxford_diffrn_Wilson_scale      256.12

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.74
_refine_diff_density_max         1.10


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     8
_refine_ls_number_parameters     378
_oxford_refine_ls_R_factor_ref   0.0299
_refine_ls_wR_factor_ref         0.0386
_refine_ls_goodness_of_fit_ref   0.9977
_refine_ls_shift/su_max          0.0062189
_refine_ls_shift/su_mean         0.0000616


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5145
_refine_ls_R_factor_all          0.0299
_refine_ls_wR_factor_all         0.0386

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4591
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0386

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.1811(4) 0.2957(2) 0.80208(9) 0.0195 1.0000 Uani . . . . . .
C2 C 0.0871(4) 0.2282(2) 0.82913(10) 0.0246 1.0000 Uani . . . . . .
C3 C 0.0921(4) 0.1377(2) 0.81113(11) 0.0262 1.0000 Uani . . . . . .
C4 C 0.1884(4) 0.11859(17) 0.76622(10) 0.0197 1.0000 Uani . . . . . .
C5 C 0.2745(3) 0.19141(19) 0.74026(9) 0.0171 1.0000 Uani . . . . . .
C6 C 0.3619(3) 0.18175(19) 0.68986(9) 0.0181 1.0000 Uani . . . . . .
C7 C 0.3767(3) 0.0979(2) 0.66313(10) 0.0201 1.0000 Uani . . . . . .
C8 C 0.4418(3) 0.0999(2) 0.61281(10) 0.0220 1.0000 Uani . . . . . .
C9 C 0.4976(4) 0.1837(2) 0.59190(10) 0.0214 1.0000 Uani . . . . . .
C10 C 0.4889(3) 0.2631(2) 0.62190(10) 0.0182 1.0000 Uani . . . . . .
C11 C 0.1942(3) 0.3954(2) 0.81502(9) 0.0184 1.0000 Uani D . . . . .
C12 C 0.5563(3) 0.3566(2) 0.60898(10) 0.0181 1.0000 Uani D . . . . .
C13 C 0.0918(4) 0.52582(19) 0.86901(10) 0.0187 1.0000 Uani D . . . . .
C14 C 0.0423(4) 0.5452(2) 0.91964(10) 0.0236 1.0000 Uani . . . . . .
C15 C 0.0127(4) 0.6364(2) 0.93440(11) 0.0234 1.0000 Uani . . . . . .
C16 C 0.0319(4) 0.7080(2) 0.89907(10) 0.0225 1.0000 Uani . . . . . .
C17 C 0.0845(3) 0.6890(2) 0.84886(10) 0.0205 1.0000 Uani . . . . . .
C18 C 0.1147(3) 0.5973(2) 0.83336(9) 0.0186 1.0000 Uani . . . . . .
C19 C 0.6912(4) 0.4607(2) 0.54303(10) 0.0200 1.0000 Uani D . . . . .
C20 C 0.7431(4) 0.4593(2) 0.49139(10) 0.0238 1.0000 Uani . . . . . .
C21 C 0.7978(4) 0.5415(2) 0.46834(11) 0.0281 1.0000 Uani . . . . . .
C22 C 0.8015(4) 0.6234(2) 0.49591(12) 0.0321 1.0000 Uani . . . . . .
C23 C 0.7523(5) 0.6240(2) 0.54751(12) 0.0332 1.0000 Uani . . . . . .
C24 C 0.6976(4) 0.5418(2) 0.57152(11) 0.0262 1.0000 Uani . . . . . .
F1 F 0.6491(4) 0.23827(15) 0.48003(8) 0.0481 1.0000 Uani . . . . . .
F2 F 0.6561(4) 0.26458(17) 0.39398(9) 0.0590 1.0000 Uani . . . . . .
F3 F 0.6847(5) 0.10875(18) 0.38018(8) 0.0663 1.0000 Uani . . . . . .
F4 F 0.6717(3) 0.08430(15) 0.46630(8) 0.0462 1.0000 Uani . . . . . .
F5 F 0.8895(3) 0.17998(17) 0.43282(9) 0.0515 1.0000 Uani . . . . . .
F6 F 0.4402(4) 0.1640(2) 0.42487(14) 0.0756 1.0000 Uani . . . . . .
P1 P 0.66222(14) 0.17430(6) 0.42971(3) 0.0351 1.0000 Uani . . . . . .
O1 O 0.2923(3) 0.44442(14) 0.78605(7) 0.0219 1.0000 Uani . . . . . .
O2 O 0.4576(3) 0.51398(15) 0.71576(8) 0.0278 1.0000 Uani . . . . . .
O3 O 0.5407(3) 0.41756(14) 0.64294(7) 0.0221 1.0000 Uani . . . . . .
N1 N 0.2720(3) 0.27820(16) 0.75839(8) 0.0173 1.0000 Uani . . . . . .
N2 N 0.4220(3) 0.26277(16) 0.67049(8) 0.0172 1.0000 Uani . . . . . .
N3 N 0.1058(3) 0.43020(16) 0.85529(9) 0.0218 1.0000 Uani D . . . . .
N4 N 0.6313(3) 0.37332(16) 0.56312(8) 0.0202 1.0000 Uani D . . . . .
Cl1 Cl 0.68516(9) 0.34332(6) 0.75545(3) 0.0312 1.0000 Uani . . . . . .
Cl2 Cl 0.10417(8) 0.40795(4) 0.67449(2) 0.0224 1.0000 Uani . . . . . .
Re1 Re 0.406601(16) 0.399795(8) 0.714995(4) 0.0170 1.0000 Uani . . . . . .
H21 H 0.0214 0.2424 0.8587 0.0290 1.0000 Uiso R . . . . .
H31 H 0.0287 0.0914 0.8287 0.0307 1.0000 Uiso R . . . . .
H41 H 0.1960 0.0570 0.7535 0.0233 1.0000 Uiso R . . . . .
H71 H 0.3408 0.0422 0.6787 0.0242 1.0000 Uiso R . . . . .
H81 H 0.4503 0.0466 0.5936 0.0267 1.0000 Uiso R . . . . .
H91 H 0.5396 0.1865 0.5582 0.0253 1.0000 Uiso R . . . . .
H141 H 0.0349 0.4972 0.9435 0.0273 1.0000 Uiso R . . . . .
H151 H -0.0203 0.6485 0.9691 0.0294 1.0000 Uiso R . . . . .
H161 H 0.0104 0.7693 0.9091 0.0273 1.0000 Uiso R . . . . .
H171 H 0.0973 0.7363 0.8257 0.0255 1.0000 Uiso R . . . . .
H181 H 0.1514 0.5833 0.8000 0.0229 1.0000 Uiso R . . . . .
H201 H 0.7438 0.4043 0.4729 0.0292 1.0000 Uiso R . . . . .
H211 H 0.8313 0.5399 0.4338 0.0344 1.0000 Uiso R . . . . .
H221 H 0.8347 0.6793 0.4805 0.0393 1.0000 Uiso R . . . . .
H231 H 0.7568 0.6785 0.5668 0.0392 1.0000 Uiso R . . . . .
H241 H 0.6653 0.5417 0.6057 0.0318 1.0000 Uiso R . . . . .
H2 H 0.625(5) 0.3287(14) 0.5413(8) 0.0235(19) 1.0000 Uiso D . . . . .
H7 H 0.034(4) 0.3931(13) 0.8718(10) 0.0256(19) 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.067808(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.381(4) yes
C1 . C11 . 1.476(4) yes
C1 . N1 . 1.341(3) yes
C2 . C3 . 1.384(4) yes
C2 . H21 . 0.930 no
C3 . C4 . 1.392(4) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.395(4) yes
C4 . H41 . 0.947 no
C5 . C6 . 1.466(3) yes
C5 . N1 . 1.334(3) yes
C6 . C7 . 1.396(4) yes
C6 . N2 . 1.344(3) yes
C7 . C8 . 1.393(3) yes
C7 . H71 . 0.936 no
C8 . C9 . 1.384(4) yes
C8 . H81 . 0.917 no
C9 . C10 . 1.383(4) yes
C9 . H91 . 0.931 no
C10 . C12 . 1.471(4) yes
C10 . N2 . 1.356(3) yes
C11 . O1 . 1.255(3) yes
C11 . N3 . 1.329(3) yes
C12 . O3 . 1.248(3) yes
C12 . N4 . 1.336(3) yes
C13 . C14 . 1.393(3) yes
C13 . C18 . 1.393(4) yes
C13 . N3 . 1.426(3) yes
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.928 no
C15 . C16 . 1.386(4) yes
C15 . H151 . 0.949 no
C16 . C17 . 1.388(4) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.399(4) yes
C17 . H171 . 0.913 no
C18 . H181 . 0.931 no
C19 . C20 . 1.395(3) yes
C19 . C24 . 1.380(4) yes
C19 . N4 . 1.430(3) yes
C20 . C21 . 1.385(4) yes
C20 . H201 . 0.924 no
C21 . C22 . 1.377(5) yes
C21 . H211 . 0.929 no
C22 . C23 . 1.388(4) yes
C22 . H221 . 0.932 no
C23 . C24 . 1.396(4) yes
C23 . H231 . 0.929 no
C24 . H241 . 0.919 no
F1 . P1 . 1.598(2) yes
F2 . P1 . 1.594(2) yes
F3 . P1 . 1.602(2) yes
F4 . P1 . 1.604(2) yes
F5 . P1 . 1.611(3) yes
F6 . P1 . 1.581(3) yes
O1 . Re1 . 2.1288(17) yes
O2 . Re1 . 1.683(2) yes
O3 . Re1 . 2.1316(16) yes
N1 . Re1 . 2.302(2) yes
N2 . Re1 . 2.287(2) yes
N3 . H7 . 0.862(17) no
N4 . H2 . 0.854(18) no
Cl1 . Re1 . 2.3478(7) yes
Cl2 . Re1 . 2.3564(6) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C11 . 126.7(2) yes
C2 . C1 . N1 . 123.1(3) yes
C11 . C1 . N1 . 110.2(2) yes
C1 . C2 . C3 . 118.3(2) yes
C1 . C2 . H21 . 121.5 no
C3 . C2 . H21 . 120.1 no
C2 . C3 . C4 . 119.0(3) yes
C2 . C3 . H31 . 119.5 no
C4 . C3 . H31 . 121.5 no
C3 . C4 . C5 . 119.1(2) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 124.0(2) yes
C4 . C5 . N1 . 121.6(2) yes
C6 . C5 . N1 . 114.3(2) yes
C5 . C6 . C7 . 124.2(2) yes
C5 . C6 . N2 . 113.3(2) yes
C7 . C6 . N2 . 122.4(2) yes
C6 . C7 . C8 . 118.4(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 121.5 no
C7 . C8 . C9 . 119.3(3) yes
C7 . C8 . H81 . 121.1 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 118.9(2) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 120.7 no
C9 . C10 . C12 . 127.5(2) yes
C9 . C10 . N2 . 122.6(3) yes
C12 . C10 . N2 . 109.8(2) yes
C1 . C11 . O1 . 116.4(2) yes
C1 . C11 . N3 . 121.1(2) yes
O1 . C11 . N3 . 122.6(3) yes
C10 . C12 . O3 . 116.6(2) yes
C10 . C12 . N4 . 120.5(2) yes
O3 . C12 . N4 . 122.9(3) yes
C14 . C13 . C18 . 120.7(3) yes
C14 . C13 . N3 . 116.6(2) yes
C18 . C13 . N3 . 122.5(2) yes
C13 . C14 . C15 . 119.5(3) yes
C13 . C14 . H141 . 119.7 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 120.3(2) yes
C14 . C15 . H151 . 118.6 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 120.3(3) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 120.0(2) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C13 . 119.1(2) yes
C17 . C18 . H181 . 121.2 no
C13 . C18 . H181 . 119.7 no
C20 . C19 . C24 . 121.1(3) yes
C20 . C19 . N4 . 115.1(3) yes
C24 . C19 . N4 . 123.7(2) yes
C19 . C20 . C21 . 119.0(3) yes
C19 . C20 . H201 . 120.8 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.7(3) yes
C20 . C21 . H211 . 118.3 no
C22 . C21 . H211 . 121.0 no
C21 . C22 . C23 . 120.0(3) yes
C21 . C22 . H221 . 121.4 no
C23 . C22 . H221 . 118.6 no
C22 . C23 . C24 . 120.2(3) yes
C22 . C23 . H231 . 120.9 no
C24 . C23 . H231 . 118.9 no
C23 . C24 . C19 . 119.0(3) yes
C23 . C24 . H241 . 120.6 no
C19 . C24 . H241 . 120.4 no
F5 . P1 . F4 . 89.38(13) yes
F5 . P1 . F3 . 86.84(15) yes
F4 . P1 . F3 . 89.50(12) yes
F5 . P1 . F1 . 90.82(14) yes
F4 . P1 . F1 . 89.37(12) yes
F3 . P1 . F1 . 177.41(17) yes
F5 . P1 . F2 . 89.76(15) yes
F4 . P1 . F2 . 178.91(16) yes
F3 . P1 . F2 . 91.12(13) yes
F1 . P1 . F2 . 89.98(13) yes
F5 . P1 . F6 . 176.99(16) yes
F4 . P1 . F6 . 89.60(15) yes
F3 . P1 . F6 . 90.32(18) yes
F1 . P1 . F6 . 92.00(16) yes
F2 . P1 . F6 . 91.30(17) yes
C11 . O1 . Re1 . 125.28(17) yes
C12 . O3 . Re1 . 125.53(17) yes
C1 . N1 . C5 . 118.9(2) yes
C1 . N1 . Re1 . 118.99(18) yes
C5 . N1 . Re1 . 122.05(16) yes
C10 . N2 . C6 . 118.2(2) yes
C10 . N2 . Re1 . 119.09(18) yes
C6 . N2 . Re1 . 122.72(16) yes
C13 . N3 . C11 . 126.6(2) yes
C13 . N3 . H7 . 115.3(12) no
C11 . N3 . H7 . 117.1(12) no
C19 . N4 . C12 . 127.7(2) yes
C19 . N4 . H2 . 115.6(12) no
C12 . N4 . H2 . 115.8(12) no
N2 . Re1 . O3 . 68.59(7) yes
N2 . Re1 . O1 . 135.97(7) yes
O3 . Re1 . O1 . 155.35(8) yes
N2 . Re1 . N1 . 67.42(8) yes
O3 . Re1 . N1 . 136.01(7) yes
O1 . Re1 . N1 . 68.57(7) yes
N2 . Re1 . Cl2 . 82.96(6) yes
O3 . Re1 . Cl2 . 91.77(6) yes
O1 . Re1 . Cl2 . 90.10(6) yes
N1 . Re1 . Cl2 . 82.47(5) yes
N2 . Re1 . Cl1 . 82.64(6) yes
O3 . Re1 . Cl1 . 92.19(6) yes
O1 . Re1 . Cl1 . 93.36(6) yes
N1 . Re1 . Cl1 . 82.85(6) yes
Cl2 . Re1 . Cl1 . 162.50(3) yes
N2 . Re1 . O2 . 146.56(8) yes
O3 . Re1 . O2 . 77.96(8) yes
O1 . Re1 . O2 . 77.45(8) yes
N1 . Re1 . O2 . 146.02(8) yes
Cl2 . Re1 . O2 . 98.53(8) yes
Cl1 . Re1 . O2 . 98.97(8) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C24 . H241 . O3 . 122 0.92 2.22 2.823(4) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_21064
_database_code_depnum_ccdc_archive 'CCDC 2220812'
loop_
_audit_author_name
_audit_author_address
'Chun-Hsing Chen'
;University of North Carolina at Chapel Hill
United States of America
;
_audit_update_record             
;
2022-11-19 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT027_21064               
;
RESPONSE: Missing cusp of data caused by rotation around the spindle axis, with additional 
SMART geometry limiting available orientation.  Nevertheless, the data quality is sufficient 
enough to accurately elucidate the structure and the packing features.
.
;

_audit_creation_date             2022-10-25
_audit_creation_method           'CRYSTALS_ver_*****_build_0e3dcff '

_oxford_structure_analysis_title '21064_0m_a.res in P2(1)/c'
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   9.821(2)
_cell_length_b                   15.764(4)
_cell_length_c                   27.909(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.793(14)
_cell_angle_gamma                90
_cell_volume                     4318.6(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.1353 0.1239 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Re -5.2083 5.8923 28.7621 1.6719 15.7189 9.0923 14.5564 0.3505 5.4417 52.0861
10.4720 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H46 Cl2 N7 Na1 O8 Re1 
# Dc =      1.59 Fooo =   2076.00 Mu =     72.33 M =   1032.94
# Found Formula = C40 H47 Cl2 N7 Na1 O8 Re1 
# Dc =      1.59 FOOO =   2080.00 Mu =     72.33 M =   1033.95

_chemical_formula_sum            'C40 H47 Cl2 N7 Na1 O8 Re1'
_chemical_formula_moiety         'C40 H47 Cl2 N7 Na1 O8 Re1'
_chemical_compound_source        .
_chemical_formula_weight         1033.95


_cell_measurement_reflns_used    7221
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      66.10
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    7.233

# Sheldrick geometric approximatio 0.49 0.49 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.49
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex4 (Bruker AXS, 2021)'
_computing_cell_refinement       'Apex4 (Bruker AXS, 2021)'
_computing_data_reduction        'Apex4 (Bruker AXS, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            17769
_diffrn_reflns_av_unetI/netI     0.113
_reflns_number_total             7716
_diffrn_reflns_av_R_equivalents  0.066
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7716 
# Theoretical number of reflections is about 16887 


_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         71.670
_diffrn_measured_fraction_theta_max 0.915

_diffrn_reflns_theta_full        25.801
_diffrn_measured_fraction_theta_full 0.989


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      288.90

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.39
_refine_diff_density_max         4.79


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     254
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7682
_refine_ls_R_factor_ref          0.0886
_refine_ls_wR_factor_ref         0.1853
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_shift/su_max          0.0399875
_refine_ls_shift/su_mean         0.0020890


# Computed with I/sigma = -10 
_reflns_number_all               7682
_refine_ls_R_factor_all          0.0886
_refine_ls_wR_factor_all         0.1853

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6068
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_gt          0.1752


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² +41.47P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Re1 Re 0.64688(3) 0.48376(3) 0.668273(12) 0.0223 1.0000 Uani . . . . . .
Cl1 Cl 0.5516(2) 0.48396(16) 0.74588(7) 0.0337 1.0000 Uani . . . . . .
Cl2 Cl 0.7765(2) 0.44745(16) 0.60115(7) 0.0305 1.0000 Uani . . . . . .
Na1 Na 0.2969(4) 0.1787(3) 0.56528(15) 0.0436 1.0000 Uani D U . . . .
O1 O 0.9931(7) 0.6446(4) 0.7127(2) 0.0357 1.0000 Uani . . . . . .
O2 O 0.5568(6) 0.5657(4) 0.6447(2) 0.0292 1.0000 Uani . . . . . .
O3 O 0.3490(6) 0.2929(5) 0.6190(2) 0.0348 1.0000 Uani . U . . . .
O4 O 0.3711(6) 0.2485(5) 0.4833(3) 0.0524 1.0000 Uani D U . . . .
O5 O 0.5643(11) 0.1949(6) 0.5558(3) 0.0774 1.0000 Uani D U . . . .
O6 O 0.4462(10) 0.0398(7) 0.5655(4) 0.0912 1.0000 Uani D U . . . .
O7 O 0.2551(9) 0.0719(5) 0.6300(3) 0.0626 1.0000 Uani D U . . . .
O8 O 0.0460(10) 0.1814(5) 0.6127(2) 0.0654 1.0000 Uani D . . . . .
N1 N 0.8441(7) 0.4412(5) 0.7094(2) 0.0242 1.0000 Uani . . . . . .
N2 N 0.7819(7) 0.5931(5) 0.6873(2) 0.0274 1.0000 Uani . U . . . .
N3 N 0.6546(7) 0.3401(5) 0.6835(2) 0.0236 1.0000 Uani . . . . . .
N4 N 0.4690(7) 0.4177(5) 0.6351(2) 0.0246 1.0000 Uani . U . . . .
N5 N 0.1753(18) 0.0818(11) 0.5011(5) 0.0916 1.0000 Uani . U . . . .
N6 N 0.1389(9) 0.2936(7) 0.5392(3) 0.0488 1.0000 Uani D . . . . .
N7 N -0.1612(19) 0.2028(12) 0.4234(5) 0.1002 1.0000 Uani . U . . . .
C1 C 0.8661(9) 0.3598(6) 0.7239(3) 0.0278 1.0000 Uani . . . . . .
C2 C 0.9855(10) 0.3346(7) 0.7481(3) 0.0351 1.0000 Uani . . . . . .
C3 C 1.0890(10) 0.3957(7) 0.7556(4) 0.0393 1.0000 Uani . . . . . .
C4 C 1.0659(10) 0.4762(6) 0.7399(4) 0.0349 1.0000 Uani . . . . . .
C5 C 0.9437(10) 0.4989(6) 0.7181(3) 0.0274 1.0000 Uani . U . . . .
C6 C 0.9081(9) 0.5867(6) 0.7043(3) 0.0271 1.0000 Uani . U . . . .
C7 C 0.7327(8) 0.6774(4) 0.6786(3) 0.0294 1.0000 Uani D U . . . .
C8 C 0.7765(9) 0.7248(5) 0.6401(3) 0.0455 1.0000 Uani D U . . . .
C9 C 0.7229(12) 0.8058(5) 0.6322(3) 0.0567 1.0000 Uani D U . . . .
C10 C 0.6303(10) 0.8391(4) 0.6632(3) 0.0538 1.0000 Uani D . . . . .
C11 C 0.5882(9) 0.7927(5) 0.7017(3) 0.0463 1.0000 Uani D U . . . .
C12 C 0.6372(9) 0.7105(5) 0.7093(3) 0.0414 1.0000 Uani D U . . . .
C13 C 0.7539(8) 0.3025(6) 0.7108(3) 0.0256 1.0000 Uani . . . . . .
C14 C 0.7519(9) 0.2174(6) 0.7228(3) 0.0312 1.0000 Uani . . . . . .
C15 C 0.6434(10) 0.1678(6) 0.7069(3) 0.0333 1.0000 Uani . . . . . .
C16 C 0.5403(10) 0.2048(6) 0.6781(3) 0.0327 1.0000 Uani . . . . . .
C17 C 0.5501(9) 0.2905(6) 0.6677(3) 0.0275 1.0000 Uani . U . . . .
C18 C 0.4440(9) 0.3353(6) 0.6382(3) 0.0294 1.0000 Uani . . . . . .
C19 C 0.3703(6) 0.4641(5) 0.6072(2) 0.0294 1.0000 Uani D U . . . .
C20 C 0.4061(6) 0.4999(6) 0.5638(3) 0.0361 1.0000 Uani D U . . . .
C21 C 0.3067(8) 0.5413(7) 0.5355(3) 0.0432 1.0000 Uani D . . . . .
C22 C 0.1745(7) 0.5452(8) 0.5502(4) 0.0644 1.0000 Uani D . . . . .
C23 C 0.1386(6) 0.5093(8) 0.5930(3) 0.0500 1.0000 Uani D U . . . .
C24 C 0.2370(7) 0.4696(7) 0.6224(3) 0.0458 1.0000 Uani D U . . . .
C25 C 0.5122(7) 0.2479(8) 0.4774(2) 0.0609 1.0000 Uani D U . . . .
C26 C 0.5881(9) 0.2607(7) 0.5233(4) 0.0647 1.0000 Uani D U . . . .
C27 C 0.6435(12) 0.1221(6) 0.5515(7) 0.0771 0.82(3) Uani D U P 1 1 .
C28 C 0.5847(12) 0.0495(7) 0.5768(6) 0.0788 0.82(3) Uani D U P 1 1 .
C29 C 0.3790(12) -0.0289(5) 0.5856(4) 0.0664 1.0000 Uani D U . . . .
C30 C 0.3202(13) -0.0066(6) 0.6319(3) 0.0646 1.0000 Uani D . . . . .
C31 C 0.1608(10) 0.0860(6) 0.6657(3) 0.0648 1.0000 Uani D . . . . .
C32 C 0.0922(10) 0.1684(6) 0.6598(2) 0.0542 1.0000 Uani D U . . . .
C33 C -0.0131(15) 0.2599(7) 0.6021(3) 0.0637 1.0000 Uani D . . . . .
C34 C -0.0049(13) 0.2810(8) 0.5508(3) 0.0589 1.0000 Uani D . . . . .
C35 C 0.1605(8) 0.3217(8) 0.4895(4) 0.0557 1.0000 Uani D . . . . .
C36 C 0.3072(9) 0.3276(5) 0.4801(4) 0.0571 1.0000 Uani D . . . . .
C37 C 0.1103(15) 0.0551(12) 0.4690(5) 0.0703 1.0000 Uani . U . . . .
C38 C 0.0408(18) 0.0298(14) 0.4242(6) 0.0888 1.0000 Uani . U . . . .
C39 C -0.2071(15) 0.2464(10) 0.3936(5) 0.0633 1.0000 Uani . U . . . .
C40 C -0.2647(16) 0.2992(12) 0.3570(5) 0.0777 1.0000 Uani . U . . . .
C271 C 0.6438(17) 0.1220(7) 0.552(3) 0.0773 0.18(3) Uani D U P 1 2 .
C281 C 0.561(5) 0.0477(11) 0.537(2) 0.0701 0.18(3) Uani D U P 1 2 .
H1 H 0.165(3) 0.3376(16) 0.5570(9) 0.070(2) 1.0000 Uiso D . . . . .
H21 H 0.9964 0.2780 0.7594 0.0409 1.0000 Uiso R . . . . .
H31 H 1.1728 0.3806 0.7713 0.0477 1.0000 Uiso R . . . . .
H41 H 1.1357 0.5174 0.7440 0.0415 1.0000 Uiso R . . . . .
H81 H 0.8431 0.7027 0.6196 0.0540 1.0000 Uiso R . . . . .
H91 H 0.7496 0.8379 0.6053 0.0678 1.0000 Uiso R . . . . .
H101 H 0.5950 0.8945 0.6578 0.0627 1.0000 Uiso R . . . . .
H111 H 0.5256 0.8166 0.7232 0.0560 1.0000 Uiso R . . . . .
H121 H 0.6059 0.6776 0.7353 0.0497 1.0000 Uiso R . . . . .
H141 H 0.8244 0.1934 0.7416 0.0371 1.0000 Uiso R . . . . .
H151 H 0.6388 0.1095 0.7154 0.0405 1.0000 Uiso R . . . . .
H161 H 0.4654 0.1725 0.6658 0.0378 1.0000 Uiso R . . . . .
H201 H 0.4972 0.4961 0.5536 0.0440 1.0000 Uiso R . . . . .
H211 H 0.3309 0.5672 0.5063 0.0508 1.0000 Uiso R . . . . .
H221 H 0.1073 0.5728 0.5305 0.0740 1.0000 Uiso R . . . . .
H231 H 0.0466 0.5116 0.6025 0.0604 1.0000 Uiso R . . . . .
H241 H 0.2128 0.4462 0.6523 0.0546 1.0000 Uiso R . . . . .
H251 H 0.5353 0.2916 0.4557 0.0707 1.0000 Uiso R . . . . .
H252 H 0.5373 0.1945 0.4646 0.0707 1.0000 Uiso R . . . . .
H261 H 0.5603 0.3130 0.5367 0.0725 1.0000 Uiso R . . . . .
H262 H 0.6827 0.2628 0.5173 0.0725 1.0000 Uiso R . . . . .
H271 H 0.7294 0.1334 0.5667 0.0859 0.82(3) Uiso R . P 1 1 .
H272 H 0.6560 0.1081 0.5188 0.0859 0.82(3) Uiso R . P 1 1 .
H281 H 0.5915 0.0578 0.6105 0.0907 0.82(3) Uiso R . P 1 1 .
H282 H 0.6321 -0.0007 0.5686 0.0907 0.82(3) Uiso R . P 1 1 .
H291 H 0.4426 -0.0737 0.5904 0.0787 1.0000 Uiso R . . . . .
H292 H 0.3071 -0.0472 0.5645 0.0787 1.0000 Uiso R . . . . .
H301 H 0.3922 -0.0036 0.6553 0.0798 1.0000 Uiso R . . . . .
H302 H 0.2575 -0.0493 0.6406 0.0798 1.0000 Uiso R . . . . .
H311 H 0.2084 0.0850 0.6958 0.0771 1.0000 Uiso R . . . . .
H312 H 0.0938 0.0425 0.6648 0.0771 1.0000 Uiso R . . . . .
H321 H 0.0173 0.1707 0.6805 0.0634 1.0000 Uiso R . . . . .
H322 H 0.1552 0.2121 0.6681 0.0634 1.0000 Uiso R . . . . .
H331 H 0.0343 0.3021 0.6203 0.0746 1.0000 Uiso R . . . . .
H332 H -0.1061 0.2592 0.6105 0.0746 1.0000 Uiso R . . . . .
H341 H -0.0535 0.3320 0.5441 0.0706 1.0000 Uiso R . . . . .
H342 H -0.0435 0.2362 0.5321 0.0706 1.0000 Uiso R . . . . .
H351 H 0.1204 0.3762 0.4853 0.0656 1.0000 Uiso R . . . . .
H352 H 0.1185 0.2828 0.4677 0.0656 1.0000 Uiso R . . . . .
H361 H 0.3493 0.3651 0.5027 0.0660 1.0000 Uiso R . . . . .
H362 H 0.3178 0.3492 0.4486 0.0660 1.0000 Uiso R . . . . .
H381 H -0.0284 -0.0103 0.4307 0.0978 1.0000 Uiso R . . . . .
H382 H 0.0014 0.0777 0.4085 0.0978 1.0000 Uiso R . . . . .
H383 H 0.1060 0.0046 0.4041 0.0978 1.0000 Uiso R . . . . .
H401 H -0.3077 0.2657 0.3326 0.0853 1.0000 Uiso R . . . . .
H402 H -0.3298 0.3361 0.3704 0.0853 1.0000 Uiso R . . . . .
H403 H -0.1940 0.3319 0.3436 0.0853 1.0000 Uiso R . . . . .
H2711 H 0.6941 0.1082 0.5801 0.0853 0.18(3) Uiso R . P 1 2 .
H2712 H 0.7050 0.1334 0.5266 0.0853 0.18(3) Uiso R . P 1 2 .
H2811 H 0.6143 -0.0025 0.5392 0.0829 0.18(3) Uiso R . P 1 2 .
H2812 H 0.5276 0.0558 0.5055 0.0829 0.18(3) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.051128(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 . Cl1 . 2.386(2) yes
Re1 . Cl2 . 2.368(2) yes
Re1 . O2 . 1.686(6) yes
Re1 . N1 . 2.320(6) yes
Re1 . N2 . 2.229(7) yes
Re1 . N3 . 2.306(8) yes
Re1 . N4 . 2.213(7) yes
Na1 . O3 . 2.388(8) yes
Na1 . O4 . 2.660(9) yes
Na1 . O5 . 2.660(12) yes
Na1 . O6 . 2.636(13) yes
Na1 . O7 . 2.512(9) yes
Na1 . N5 . 2.614(15) yes
Na1 . N6 . 2.479(10) yes
O1 . C6 . 1.254(11) yes
O3 . C18 . 1.255(11) yes
O4 . C25 . 1.401(5) yes
O4 . C36 . 1.399(5) yes
O5 . C26 . 1.401(5) yes
O5 . C27 . 1.394(5) yes
O5 . C26 . 1.401(5) yes
O5 . C271 . 1.397(5) yes
O6 . C28 . 1.395(5) yes
O6 . C29 . 1.396(5) yes
O6 . C29 . 1.396(5) yes
O6 . C281 . 1.396(5) yes
O7 . C30 . 1.393(5) yes
O7 . C31 . 1.399(5) yes
O8 . C32 . 1.392(5) yes
O8 . C33 . 1.394(5) yes
N1 . C1 . 1.361(12) yes
N1 . C5 . 1.352(12) yes
N2 . C6 . 1.316(11) yes
N2 . C7 . 1.432(9) yes
N3 . C13 . 1.354(10) yes
N3 . C17 . 1.353(11) yes
N4 . C18 . 1.325(12) yes
N4 . C19 . 1.426(8) yes
N5 . C37 . 1.163(19) yes
N6 . C34 . 1.472(16) yes
N6 . C35 . 1.476(15) yes
N6 . H1 . 0.89(2) no
N7 . C39 . 1.16(2) yes
C1 . C2 . 1.393(12) yes
C1 . C13 . 1.464(12) yes
C2 . C3 . 1.411(14) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.359(14) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.376(13) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.476(13) yes
C7 . C8 . 1.387(5) yes
C7 . C12 . 1.392(5) yes
C8 . C9 . 1.396(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.377(5) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.375(5) yes
C10 . H101 . 0.950 no
C11 . C12 . 1.395(5) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.950 no
C13 . C14 . 1.383(14) yes
C14 . C15 . 1.383(14) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.401(12) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.386(13) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.485(11) yes
C19 . C20 . 1.390(5) yes
C19 . C24 . 1.391(5) yes
C20 . C21 . 1.398(5) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.375(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.379(5) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.395(5) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.475(3) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.472(3) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.473(3) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C31 . C32 . 1.470(3) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.476(5) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.476(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C37 . C38 . 1.46(2) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.42(2) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C271 . C281 . 1.473(4) yes
C271 . H2711 . 0.950 no
C271 . H2712 . 0.950 no
C281 . H2811 . 0.950 no
C281 . H2812 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Re1 . Cl2 . 162.61(8) yes
Cl1 . Re1 . O2 . 97.9(2) yes
Cl2 . Re1 . O2 . 99.5(2) yes
Cl1 . Re1 . N1 . 84.05(18) yes
Cl2 . Re1 . N1 . 81.98(18) yes
O2 . Re1 . N1 . 146.5(3) yes
Cl1 . Re1 . N2 . 91.7(2) yes
Cl2 . Re1 . N2 . 92.6(2) yes
O2 . Re1 . N2 . 78.6(3) yes
N1 . Re1 . N2 . 67.9(3) yes
Cl1 . Re1 . N3 . 81.10(18) yes
Cl2 . Re1 . N3 . 83.87(19) yes
O2 . Re1 . N3 . 146.9(3) yes
N1 . Re1 . N3 . 66.6(3) yes
N2 . Re1 . N3 . 134.4(3) yes
Cl1 . Re1 . N4 . 93.09(19) yes
Cl2 . Re1 . N4 . 89.5(2) yes
O2 . Re1 . N4 . 78.4(3) yes
N1 . Re1 . N4 . 135.0(3) yes
N2 . Re1 . N4 . 156.9(3) yes
N3 . Re1 . N4 . 68.6(3) yes
O3 . Na1 . O4 . 99.7(3) yes
O3 . Na1 . O5 . 78.3(3) yes
O4 . Na1 . O5 . 65.0(2) yes
O3 . Na1 . O6 . 121.1(3) yes
O4 . Na1 . O6 . 100.2(3) yes
O5 . Na1 . O6 . 61.9(3) yes
O3 . Na1 . O7 . 95.2(3) yes
O4 . Na1 . O7 . 161.9(3) yes
O5 . Na1 . O7 . 108.6(3) yes
O6 . Na1 . O7 . 62.9(2) yes
O3 . Na1 . N5 . 162.8(4) yes
O4 . Na1 . N5 . 77.5(4) yes
O5 . Na1 . N5 . 114.8(5) yes
O6 . Na1 . N5 . 76.0(5) yes
O7 . Na1 . N5 . 91.1(4) yes
O3 . Na1 . N6 . 75.8(3) yes
O4 . Na1 . N6 . 68.4(3) yes
O5 . Na1 . N6 . 120.8(4) yes
O6 . Na1 . N6 . 161.9(4) yes
O7 . Na1 . N6 . 125.9(3) yes
N5 . Na1 . N6 . 87.5(4) yes
Na1 . O3 . C18 . 144.2(7) yes
Na1 . O4 . C25 . 113.4(5) yes
Na1 . O4 . C36 . 106.9(6) yes
C25 . O4 . C36 . 116.3(8) yes
Na1 . O5 . C26 . 108.7(6) yes
Na1 . O5 . C27 . 119.0(7) yes
C26 . O5 . C27 . 116.7(9) yes
Na1 . O5 . C26 . 108.7(6) yes
Na1 . O5 . C271 . 119.1(7) yes
C26 . O5 . C271 . 117(2) yes
Na1 . O6 . C28 . 116.6(8) yes
Na1 . O6 . C29 . 112.0(7) yes
C28 . O6 . C29 . 117.7(10) yes
Na1 . O6 . C29 . 112.0(7) yes
Na1 . O6 . C281 . 112.5(16) yes
C29 . O6 . C281 . 134.1(12) yes
Na1 . O7 . C30 . 122.5(5) yes
Na1 . O7 . C31 . 122.2(4) yes
C30 . O7 . C31 . 115.3(6) yes
C32 . O8 . C33 . 116.9(6) yes
Re1 . N1 . C1 . 122.9(6) yes
Re1 . N1 . C5 . 118.8(6) yes
C1 . N1 . C5 . 118.3(7) yes
Re1 . N2 . C6 . 124.9(7) yes
Re1 . N2 . C7 . 118.8(5) yes
C6 . N2 . C7 . 116.2(8) yes
Re1 . N3 . C13 . 123.6(6) yes
Re1 . N3 . C17 . 119.1(6) yes
C13 . N3 . C17 . 117.1(8) yes
Re1 . N4 . C18 . 125.4(5) yes
Re1 . N4 . C19 . 120.1(6) yes
C18 . N4 . C19 . 114.5(7) yes
Na1 . N5 . C37 . 165.4(15) yes
Na1 . N6 . C34 . 115.6(7) yes
Na1 . N6 . C35 . 112.9(6) yes
C34 . N6 . C35 . 114.5(7) yes
Na1 . N6 . H1 . 103.9(17) no
C34 . N6 . H1 . 104.1(16) no
C35 . N6 . H1 . 104.1(17) no
N1 . C1 . C2 . 122.5(8) yes
N1 . C1 . C13 . 113.3(7) yes
C2 . C1 . C13 . 124.2(9) yes
C1 . C2 . C3 . 117.9(9) yes
C1 . C2 . H21 . 120.8 no
C3 . C2 . H21 . 121.2 no
C2 . C3 . C4 . 118.5(9) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 121.1 no
C3 . C4 . C5 . 121.4(9) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . N1 . 121.3(8) yes
C4 . C5 . C6 . 123.8(8) yes
N1 . C5 . C6 . 114.8(8) yes
C5 . C6 . N2 . 112.2(8) yes
C5 . C6 . O1 . 118.9(8) yes
N2 . C6 . O1 . 128.7(9) yes
N2 . C7 . C8 . 121.4(5) yes
N2 . C7 . C12 . 118.2(5) yes
C8 . C7 . C12 . 120.39(7) yes
C7 . C8 . C9 . 119.35(7) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 120.17(6) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . C11 . 120.54(7) yes
C9 . C10 . H101 . 119.7 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 120.15(7) yes
C10 . C11 . H111 . 119.9 no
C12 . C11 . H111 . 120.0 no
C11 . C12 . C7 . 119.35(6) yes
C11 . C12 . H121 . 120.3 no
C7 . C12 . H121 . 120.3 no
C1 . C13 . N3 . 113.2(8) yes
C1 . C13 . C14 . 123.6(8) yes
N3 . C13 . C14 . 123.1(8) yes
C13 . C14 . C15 . 119.2(8) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.6 no
C14 . C15 . C16 . 118.9(9) yes
C14 . C15 . H151 . 120.7 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 118.2(8) yes
C15 . C16 . H161 . 121.4 no
C17 . C16 . H161 . 120.4 no
C16 . C17 . N3 . 123.4(8) yes
C16 . C17 . C18 . 121.8(8) yes
N3 . C17 . C18 . 114.7(8) yes
C17 . C18 . N4 . 112.0(8) yes
C17 . C18 . O3 . 118.9(9) yes
N4 . C18 . O3 . 129.1(8) yes
N4 . C19 . C20 . 119.8(5) yes
N4 . C19 . C24 . 119.7(5) yes
C20 . C19 . C24 . 120.38(7) yes
C19 . C20 . C21 . 119.35(7) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.4 no
C20 . C21 . C22 . 120.16(7) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 120.54(7) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.17(7) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C19 . 119.35(7) yes
C23 . C24 . H241 . 120.2 no
C19 . C24 . H241 . 120.5 no
O4 . C25 . C26 . 111.80(5) yes
O4 . C25 . H251 . 109.1 no
C26 . C25 . H251 . 109.3 no
O4 . C25 . H252 . 108.6 no
C26 . C25 . H252 . 108.5 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . O5 . 111.80(5) yes
C25 . C26 . H261 . 108.5 no
O5 . C26 . H261 . 109.4 no
C25 . C26 . H262 . 108.8 no
O5 . C26 . H262 . 108.9 no
H261 . C26 . H262 . 109.5 no
O5 . C27 . C28 . 111.78(5) yes
O5 . C27 . H271 . 107.2 no
C28 . C27 . H271 . 106.7 no
O5 . C27 . H272 . 111.3 no
C28 . C27 . H272 . 110.2 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . O6 . 111.78(5) yes
C27 . C28 . H281 . 110.6 no
O6 . C28 . H281 . 106.1 no
C27 . C28 . H282 . 109.2 no
O6 . C28 . H282 . 109.6 no
H281 . C28 . H282 . 109.5 no
O6 . C29 . C30 . 111.80(5) yes
O6 . C29 . H291 . 108.4 no
C30 . C29 . H291 . 109.3 no
O6 . C29 . H292 . 109.7 no
C30 . C29 . H292 . 108.2 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . O7 . 111.79(5) yes
C29 . C30 . H301 . 108.2 no
O7 . C30 . H301 . 108.2 no
C29 . C30 . H302 . 109.3 no
O7 . C30 . H302 . 109.8 no
H301 . C30 . H302 . 109.5 no
O7 . C31 . C32 . 111.77(5) yes
O7 . C31 . H311 . 108.1 no
C32 . C31 . H311 . 108.9 no
O7 . C31 . H312 . 109.9 no
C32 . C31 . H312 . 108.7 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . O8 . 111.77(5) yes
C31 . C32 . H321 . 109.1 no
O8 . C32 . H321 . 109.4 no
C31 . C32 . H322 . 108.7 no
O8 . C32 . H322 . 108.4 no
H321 . C32 . H322 . 109.5 no
O8 . C33 . C34 . 111.78(5) yes
O8 . C33 . H331 . 108.4 no
C34 . C33 . H331 . 108.7 no
O8 . C33 . H332 . 109.6 no
C34 . C33 . H332 . 109.0 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . N6 . 109.0(10) yes
C33 . C34 . H341 . 109.7 no
N6 . C34 . H341 . 108.8 no
C33 . C34 . H342 . 109.4 no
N6 . C34 . H342 . 110.4 no
H341 . C34 . H342 . 109.5 no
N6 . C35 . C36 . 110.9(8) yes
N6 . C35 . H351 . 108.5 no
C36 . C35 . H351 . 108.9 no
N6 . C35 . H352 . 109.6 no
C36 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . O4 . 111.79(5) yes
C35 . C36 . H361 . 109.1 no
O4 . C36 . H361 . 109.1 no
C35 . C36 . H362 . 108.9 no
O4 . C36 . H362 . 108.5 no
H361 . C36 . H362 . 109.5 no
N5 . C37 . C38 . 171.4(19) yes
C37 . C38 . H381 . 109.6 no
C37 . C38 . H382 . 110.6 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 108.2 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N7 . C39 . C40 . 179.3(18) yes
C39 . C40 . H401 . 110.3 no
C39 . C40 . H402 . 109.4 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 108.7 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
O5 . C271 . C281 . 111.79(5) yes
O5 . C271 . H2711 . 113.3 no
C281 . C271 . H2711 . 108.0 no
O5 . C271 . H2712 . 106.0 no
C281 . C271 . H2712 . 108.2 no
H2711 . C271 . H2712 . 109.5 no
C271 . C281 . O6 . 111.79(5) yes
C271 . C281 . H2811 . 110.4 no
O6 . C281 . H2811 . 110.5 no
C271 . C281 . H2812 . 108.3 no
O6 . C281 . H2812 . 106.2 no
H2811 . C281 . H2812 . 109.5 no

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
Cl1 Re1 N1 C1 79.7(6) . . . . no
Cl1 Re1 N1 C5 -102.5(6) . . . . no
Cl2 Re1 N1 C1 -89.9(6) . . . . no
Cl2 Re1 N1 C5 87.9(6) . . . . no
O2 Re1 N1 C1 175.0(6) . . . . no
O2 Re1 N1 C5 -7.2(8) . . . . no
N2 Re1 N1 C1 174.0(6) . . . . no
N2 Re1 N1 C5 -8.2(6) . . . . no
N3 Re1 N1 C1 -3.2(6) . . . . no
N3 Re1 N1 C5 174.7(6) . . . . no
N4 Re1 N1 C1 -8.7(7) . . . . no
N4 Re1 N1 C5 169.1(5) . . . . no
Cl1 Re1 N2 C6 93.3(6) . . . . no
Cl1 Re1 N2 C7 -89.9(5) . . . . no
Cl2 Re1 N2 C6 -69.8(6) . . . . no
Cl2 Re1 N2 C7 107.0(5) . . . . no
O2 Re1 N2 C6 -169.0(7) . . . . no
O2 Re1 N2 C7 7.8(5) . . . . no
N1 Re1 N2 C6 10.4(6) . . . . no
N1 Re1 N2 C7 -172.8(6) . . . . no
N3 Re1 N2 C6 14.1(7) . . . . no
N3 Re1 N2 C7 -169.1(5) . . . . no
N4 Re1 N2 C6 -164.7(6) . . . . no
N4 Re1 N2 C7 12.1(9) . . . . no
Cl1 Re1 N3 C13 -81.0(6) . . . . no
Cl1 Re1 N3 C17 93.8(6) . . . . no
Cl2 Re1 N3 C13 90.2(6) . . . . no
Cl2 Re1 N3 C17 -95.0(6) . . . . no
O2 Re1 N3 C13 -171.8(6) . . . . no
O2 Re1 N3 C17 3.0(8) . . . . no
N1 Re1 N3 C13 6.3(6) . . . . no
N1 Re1 N3 C17 -178.9(6) . . . . no
N2 Re1 N3 C13 2.6(7) . . . . no
N2 Re1 N3 C17 177.4(5) . . . . no
N4 Re1 N3 C13 -177.9(6) . . . . no
N4 Re1 N3 C17 -3.1(5) . . . . no
Cl1 Re1 N4 C18 -78.1(6) . . . . no
Cl1 Re1 N4 C19 102.6(5) . . . . no
Cl2 Re1 N4 C18 84.7(6) . . . . no
Cl2 Re1 N4 C19 -94.6(5) . . . . no
O2 Re1 N4 C18 -175.5(7) . . . . no
O2 Re1 N4 C19 5.2(5) . . . . no
N1 Re1 N4 C18 6.5(8) . . . . no
N1 Re1 N4 C19 -172.7(4) . . . . no
N2 Re1 N4 C18 -179.8(6) . . . . no
N2 Re1 N4 C19 0.9(9) . . . . no
N3 Re1 N4 C18 1.1(6) . . . . no
N3 Re1 N4 C19 -178.2(5) . . . . no
O4 Na1 O3 C18 -68.6(11) . . . . no
O5 Na1 O3 C18 -6.8(10) . . . . no
O6 Na1 O3 C18 39.8(11) . . . . no
O7 Na1 O3 C18 101.2(10) . . . . no
N6 Na1 O3 C18 -133.1(11) . . . . no
O3 Na1 O4 C25 78.4(7) . . . . no
O3 Na1 O4 C36 -50.9(6) . . . . no
O5 Na1 O4 C25 6.3(7) . . . . no
O5 Na1 O4 C36 -123.1(6) . . . . no
O6 Na1 O4 C25 -45.9(7) . . . . no
O6 Na1 O4 C36 -175.3(6) . . . . no
N5 Na1 O4 C25 -118.9(8) . . . . no
N5 Na1 O4 C36 111.7(7) . . . . no
N6 Na1 O4 C25 148.7(8) . . . . no
N6 Na1 O4 C36 19.4(6) . . . . no
O3 Na1 O5 C26 -82.4(7) . . . . no
O3 Na1 O5 C27 140.8(11) . . . . no
O4 Na1 O5 C26 24.3(6) . . . . no
O4 Na1 O5 C27 -112.5(11) . . . . no
O6 Na1 O5 C26 142.5(8) . . . . no
O6 Na1 O5 C27 5.7(10) . . . . no
O7 Na1 O5 C26 -173.9(7) . . . . no
O7 Na1 O5 C27 49.3(11) . . . . no
N5 Na1 O5 C26 85.8(8) . . . . no
N5 Na1 O5 C27 -51.0(12) . . . . no
N6 Na1 O5 C26 -17.0(8) . . . . no
N6 Na1 O5 C27 -153.8(10) . . . . no
O3 Na1 O6 C28 -32.7(11) . . . . no
O3 Na1 O6 C29 107.1(8) . . . . no
O4 Na1 O6 C28 75.4(10) . . . . no
O4 Na1 O6 C29 -144.8(8) . . . . no
O5 Na1 O6 C28 21.1(9) . . . . no
O5 Na1 O6 C29 160.9(9) . . . . no
O7 Na1 O6 C28 -111.7(10) . . . . no
O7 Na1 O6 C29 28.1(7) . . . . no
N5 Na1 O6 C28 149.6(11) . . . . no
N5 Na1 O6 C29 -70.6(8) . . . . no
O3 Na1 O7 C30 -127.2(8) . . . . no
O3 Na1 O7 C31 55.2(7) . . . . no
O5 Na1 O7 C30 -47.8(8) . . . . no
O5 Na1 O7 C31 134.6(7) . . . . no
O6 Na1 O7 C30 -4.8(8) . . . . no
O6 Na1 O7 C31 177.6(8) . . . . no
N5 Na1 O7 C30 68.9(9) . . . . no
N5 Na1 O7 C31 -108.7(8) . . . . no
N6 Na1 O7 C30 156.7(7) . . . . no
N6 Na1 O7 C31 -20.9(9) . . . . no
O3 Na1 N6 C34 -107.2(7) . . . . no
O3 Na1 N6 C35 118.4(7) . . . . no
O4 Na1 N6 C34 146.0(7) . . . . no
O4 Na1 N6 C35 11.6(7) . . . . no
O5 Na1 N6 C34 -174.0(6) . . . . no
O5 Na1 N6 C35 51.6(8) . . . . no
O7 Na1 N6 C34 -21.2(8) . . . . no
O7 Na1 N6 C35 -155.6(6) . . . . no
N5 Na1 N6 C34 68.5(7) . . . . no
N5 Na1 N6 C35 -65.9(8) . . . . no
Na1 O3 C18 N4 119.3(11) . . . . no
Na1 O3 C18 C17 -58.2(13) . . . . no
Na1 O4 C25 C26 -35.6(11) . . . . no
C36 O4 C25 C26 88.8(11) . . . . no
Na1 O4 C36 C35 -49.1(9) . . . . no
C25 O4 C36 C35 -176.8(8) . . . . no
Na1 O5 C26 C25 -53.9(9) . . . . no
C27 O5 C26 C25 84.1(12) . . . . no
Na1 O5 C27 C28 -29.7(17) . . . . no
C26 O5 C27 C28 -163.2(12) . . . . no
Na1 O6 C28 C27 -45.0(15) . . . . no
C29 O6 C28 C27 177.5(11) . . . . no
Na1 O6 C29 C30 -48.7(11) . . . . no
C28 O6 C29 C30 90.7(13) . . . . no
Na1 O7 C30 C29 -17.6(12) . . . . no
C31 O7 C30 C29 160.2(9) . . . . no
Na1 O7 C31 C32 0.4(11) . . . . no
C30 O7 C31 C32 -177.3(8) . . . . no
C33 O8 C32 C31 -176.0(10) . . . . no
C32 O8 C33 C34 155.9(10) . . . . no
Re1 N1 C1 C2 179.3(6) . . . . no
Re1 N1 C1 C13 0.3(9) . . . . no
C5 N1 C1 C2 1.4(12) . . . . no
C5 N1 C1 C13 -177.6(7) . . . . no
Re1 N1 C5 C4 -176.3(7) . . . . no
Re1 N1 C5 C6 6.1(9) . . . . no
C1 N1 C5 C4 1.7(12) . . . . no
C1 N1 C5 C6 -175.9(7) . . . . no
Re1 N2 C6 O1 174.6(6) . . . . no
Re1 N2 C6 C5 -10.7(10) . . . . no
C7 N2 C6 O1 -2.3(12) . . . . no
C7 N2 C6 C5 172.4(7) . . . . no
Re1 N2 C7 C8 -103.7(8) . . . . no
Re1 N2 C7 C12 75.0(8) . . . . no
C6 N2 C7 C8 73.3(10) . . . . no
C6 N2 C7 C12 -107.9(9) . . . . no
Re1 N3 C13 C1 -8.4(9) . . . . no
Re1 N3 C13 C14 174.8(6) . . . . no
C17 N3 C13 C1 176.7(7) . . . . no
C17 N3 C13 C14 -0.1(12) . . . . no
Re1 N3 C17 C16 -175.0(7) . . . . no
Re1 N3 C17 C18 4.5(9) . . . . no
C13 N3 C17 C16 0.2(12) . . . . no
C13 N3 C17 C18 179.7(7) . . . . no
Re1 N4 C18 O3 -176.9(7) . . . . no
Re1 N4 C18 C17 0.8(10) . . . . no
C19 N4 C18 O3 2.4(12) . . . . no
C19 N4 C18 C17 -180.0(6) . . . . no
Re1 N4 C19 C20 67.0(8) . . . . no
Re1 N4 C19 C24 -116.3(7) . . . . no
C18 N4 C19 C20 -112.4(9) . . . . no
C18 N4 C19 C24 64.4(10) . . . . no
Na1 N6 C34 C33 50.9(11) . . . . no
C35 N6 C34 C33 -175.5(10) . . . . no
Na1 N6 C35 C36 -41.5(11) . . . . no
C34 N6 C35 C36 -176.5(9) . . . . no
N1 C1 C2 C3 -3.0(13) . . . . no
C13 C1 C2 C3 175.9(9) . . . . no
N1 C1 C13 N3 4.9(10) . . . . no
N1 C1 C13 C14 -178.3(8) . . . . no
C2 C1 C13 N3 -174.1(8) . . . . no
C2 C1 C13 C14 2.8(14) . . . . no
C1 C2 C3 C4 1.5(14) . . . . no
C2 C3 C4 C5 1.4(16) . . . . no
C3 C4 C5 N1 -3.1(15) . . . . no
C3 C4 C5 C6 174.3(9) . . . . no
N1 C5 C6 O1 177.5(7) . . . . no
N1 C5 C6 N2 2.3(10) . . . . no
C4 C5 C6 O1 0.0(14) . . . . no
C4 C5 C6 N2 -175.3(9) . . . . no
N2 C7 C8 C9 178.2(8) . . . . no
C12 C7 C8 C9 -0.6(13) . . . . no
N2 C7 C12 C11 179.7(7) . . . . no
C8 C7 C12 C11 -1.5(12) . . . . no
C7 C8 C9 C10 1.8(14) . . . . no
C8 C9 C10 C11 -1.0(14) . . . . no
C9 C10 C11 C12 -1.2(14) . . . . no
C10 C11 C12 C7 2.4(13) . . . . no
N3 C13 C14 C15 -0.8(13) . . . . no
C1 C13 C14 C15 -177.3(8) . . . . no
C13 C14 C15 C16 1.6(13) . . . . no
C14 C15 C16 C17 -1.5(13) . . . . no
C15 C16 C17 N3 0.7(13) . . . . no
C15 C16 C17 C18 -178.8(8) . . . . no
N3 C17 C18 O3 174.5(7) . . . . no
N3 C17 C18 N4 -3.4(10) . . . . no
C16 C17 C18 O3 -6.0(13) . . . . no
C16 C17 C18 N4 176.1(8) . . . . no
N4 C19 C20 C21 176.6(8) . . . . no
C24 C19 C20 C21 -0.2(13) . . . . no
N4 C19 C24 C23 -174.9(9) . . . . no
C20 C19 C24 C23 1.8(14) . . . . no
C19 C20 C21 C22 -1.1(15) . . . . no
C20 C21 C22 C23 0.6(17) . . . . no
C21 C22 C23 C24 1.1(18) . . . . no
C22 C23 C24 C19 -2.3(16) . . . . no
O4 C25 C26 O5 62.8(12) . . . . no
O5 C27 C28 O6 48.6(18) . . . . no
O6 C29 C30 O7 44.1(13) . . . . no
O7 C31 C32 O8 47.4(11) . . . . no
O8 C33 C34 N6 -66.5(13) . . . . no
N6 C35 C36 O4 63.9(12) . . . . no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SINTH/L**2   is  0.100E-01
  Minimum value of RATIO        is  -3.00
;
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
