# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_RT311
_database_code_depnum_ccdc_archive 'CCDC 2061397'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR
France
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 02 29 2016                                               #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_sum            'C51 H67 Cl3 F6 N4 O2 P Rh'
_chemical_formula_weight         1122.31
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8537(11)
_cell_length_b                   22.588(3)
_cell_length_c                   22.749(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.220(4)
_cell_angle_gamma                90
_cell_volume                     5023.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9873
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.33
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0168696
_diffrn_orient_matrix_UB_21      0.0155651
_diffrn_orient_matrix_UB_31      -0.0996869
_diffrn_orient_matrix_UB_12      0.0239172
_diffrn_orient_matrix_UB_22      0.0372129
_diffrn_orient_matrix_UB_32      0.0017630
_diffrn_orient_matrix_UB_13      0.0353559
_diffrn_orient_matrix_UB_23      -0.0220067
_diffrn_orient_matrix_UB_33      -0.0151337


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2328
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.959

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0638
_diffrn_reflns_av_r_equivalents  0.0841
_diffrn_reflns_number            55617
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             11727
_reflns_number_gt                9687
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+171.4330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11727
_refine_ls_number_parameters     510
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1633
_refine_ls_wR_factor_ref         0.3665
_refine_ls_wR_factor_gt          0.3558
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.821
_refine_diff_density_min         -5.415
_refine_diff_density_rms         0.302

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.82128(9) 0.38071(4) 0.48079(5) 0.0210(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8161(4) 0.47036(16) 0.42546(18) 0.0374(9) Uani 1 1 d . . . . .
C1 C 0.8534(15) 0.3196(7) 0.5519(8) 0.0416(15) Uani 1 1 d . . . . .
H1 H 0.787798 0.341906 0.569780 0.050 Uiso 1 1 calc R U . A 1
C2 C 0.8088(15) 0.2889(7) 0.5013(8) 0.0416(15) Uani 1 1 d . . . . .
H2 H 0.713421 0.289527 0.488064 0.050 Uiso 1 1 calc R U . B 1
C3A C 0.8998(15) 0.2536(7) 0.4643(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H3A1 H 0.922792 0.215096 0.483837 0.050 Uiso 0.56(2) 1 calc R U P C 1
H3A2 H 0.848546 0.245501 0.424839 0.050 Uiso 0.56(2) 1 calc R U P C 1
C4A C 1.024(3) 0.2844(12) 0.4568(16) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H4A1 H 1.066471 0.265231 0.424486 0.050 Uiso 0.56(2) 1 calc R U P C 1
H4A2 H 1.088683 0.280248 0.493660 0.050 Uiso 0.56(2) 1 calc R U P C 1
C5A C 1.0048(15) 0.3525(7) 0.4421(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H5A H 0.969904 0.369418 0.405053 0.050 Uiso 0.56(2) 1 calc R U P C 1
C6A C 1.0470(14) 0.3814(7) 0.4919(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H6A H 1.055780 0.422560 0.484924 0.050 Uiso 0.56(2) 1 calc R U P C 1
C7A C 1.088(3) 0.3654(12) 0.5614(15) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H7A1 H 1.183811 0.351568 0.567690 0.050 Uiso 0.56(2) 1 calc R U P C 1
H7A2 H 1.081552 0.401740 0.585266 0.050 Uiso 0.56(2) 1 calc R U P C 1
C8A C 1.0008(15) 0.3206(7) 0.5815(8) 0.0416(15) Uani 0.56(2) 1 d . . P C 1
H8A1 H 0.999784 0.325815 0.624696 0.050 Uiso 0.56(2) 1 calc R U P C 1
H8A2 H 1.042174 0.281442 0.575570 0.050 Uiso 0.56(2) 1 calc R U P C 1
C3B C 0.8998(15) 0.2536(7) 0.4643(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H3B1 H 0.843274 0.221857 0.443590 0.050 Uiso 0.44(2) 1 calc R U P C 2
H3B2 H 0.971755 0.234083 0.491918 0.050 Uiso 0.44(2) 1 calc R U P C 2
C4B C 0.975(3) 0.2891(15) 0.4151(19) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H4B1 H 1.060633 0.269028 0.408234 0.050 Uiso 0.44(2) 1 calc R U P C 2
H4B2 H 0.914008 0.291540 0.376997 0.050 Uiso 0.44(2) 1 calc R U P C 2
C5B C 1.0048(15) 0.3525(7) 0.4421(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H5B H 0.985635 0.380767 0.411267 0.050 Uiso 0.44(2) 1 calc R U P C 2
C6B C 1.0470(14) 0.3814(7) 0.4919(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H6B H 1.038136 0.422418 0.499575 0.050 Uiso 0.44(2) 1 calc R U P C 2
C7B C 1.111(3) 0.3359(16) 0.5325(18) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H7B1 H 1.198294 0.350540 0.553425 0.050 Uiso 0.44(2) 1 calc R U P C 2
H7B2 H 1.128995 0.299730 0.510195 0.050 Uiso 0.44(2) 1 calc R U P C 2
C8B C 1.0008(15) 0.3206(7) 0.5815(8) 0.0416(15) Uani 0.44(2) 1 d . . P C 2
H8B1 H 1.023900 0.281590 0.600030 0.050 Uiso 0.44(2) 1 calc R U P C 2
H8B2 H 1.010385 0.350835 0.613282 0.050 Uiso 0.44(2) 1 calc R U P C 2
C11 C 0.6272(11) 0.3991(5) 0.4988(5) 0.019(2) Uani 1 1 d . . . . .
N12 N 0.5926(10) 0.4295(4) 0.5455(4) 0.0172(19) Uani 1 1 d . . . . .
C13 C 0.4554(12) 0.4427(5) 0.5391(6) 0.020(2) Uani 1 1 d . . . . .
H13 H 0.408243 0.464544 0.565934 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4013(12) 0.4185(5) 0.4875(6) 0.022(3) Uani 1 1 d . . . . .
H14 H 0.307845 0.419399 0.470906 0.027 Uiso 1 1 calc R U . . .
N15 N 0.5076(9) 0.3919(4) 0.4630(5) 0.021(2) Uani 1 1 d . . . . .
C16 C 0.4854(14) 0.3543(7) 0.4110(7) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.576827 0.339879 0.402485 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3985(19) 0.2973(9) 0.4276(9) 0.063(6) Uani 1 1 d . . . . .
H17A H 0.440479 0.281371 0.466182 0.076 Uiso 1 1 calc R U . . .
H17B H 0.304461 0.310168 0.432301 0.076 Uiso 1 1 calc R U . . .
C18 C 0.391(2) 0.2489(8) 0.3828(11) 0.071(7) Uani 1 1 d . . . . .
H18A H 0.314592 0.221977 0.389320 0.085 Uiso 1 1 calc R U . . .
H18B H 0.369067 0.266349 0.342778 0.085 Uiso 1 1 calc R U . . .
C19 C 0.514(3) 0.2150(10) 0.3847(10) 0.087(9) Uani 1 1 d . . . . .
H19A H 0.525186 0.191394 0.421668 0.105 Uiso 1 1 calc R U . D 1
H19B H 0.592339 0.242844 0.386868 0.105 Uiso 1 1 calc R U . D 1
C20A C 0.523(2) 0.1709(8) 0.3299(8) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H20A H 0.600628 0.143282 0.340079 0.067 Uiso 0.495(15) 1 calc R U P E 1
H20B H 0.438268 0.147130 0.323360 0.067 Uiso 0.495(15) 1 calc R U P E 1
C21A C 0.542(4) 0.2019(17) 0.2751(16) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H21A H 0.463696 0.228818 0.263682 0.067 Uiso 0.495(15) 1 calc R U P E 1
H21B H 0.545991 0.172940 0.242671 0.067 Uiso 0.495(15) 1 calc R U P E 1
C22A C 0.671(4) 0.2362(15) 0.2847(18) 0.056(2) Uani 0.495(15) 1 d D . P E 1
H22A H 0.748952 0.208764 0.284639 0.067 Uiso 0.495(15) 1 calc R U P E 1
H22B H 0.677976 0.255318 0.324122 0.067 Uiso 0.495(15) 1 calc R U P E 1
C23A C 0.679(5) 0.2833(16) 0.2379(18) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H23A H 0.776211 0.295134 0.238699 0.067 Uiso 0.495(15) 1 calc R U P E 1
H23B H 0.649368 0.265711 0.198575 0.067 Uiso 0.495(15) 1 calc R U P E 1
C24A C 0.598(5) 0.3365(16) 0.2446(17) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H24A H 0.502968 0.323983 0.248798 0.067 Uiso 0.495(15) 1 calc R U P E 1
H24B H 0.593907 0.359921 0.207724 0.067 Uiso 0.495(15) 1 calc R U P E 1
C25A C 0.649(5) 0.3777(17) 0.2979(17) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H25A H 0.715863 0.406378 0.285598 0.067 Uiso 0.495(15) 1 calc R U P E 1
H25B H 0.695643 0.353617 0.330785 0.067 Uiso 0.495(15) 1 calc R U P E 1
C26A C 0.515(2) 0.4152(8) 0.3219(9) 0.056(2) Uani 0.495(15) 1 d . . P E 1
H26A H 0.554242 0.449979 0.344408 0.067 Uiso 0.495(15) 1 calc R U P E 1
H26B H 0.458484 0.430772 0.286156 0.067 Uiso 0.495(15) 1 calc R U P E 1
C20B C 0.523(2) 0.1709(8) 0.3299(8) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H20C H 0.619067 0.157141 0.331816 0.067 Uiso 0.505(15) 1 calc R U P E 2
H20D H 0.466399 0.135760 0.335756 0.067 Uiso 0.505(15) 1 calc R U P E 2
C21B C 0.480(4) 0.1940(17) 0.2687(16) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H21C H 0.392908 0.215547 0.268800 0.067 Uiso 0.505(15) 1 calc R U P E 2
H21D H 0.462437 0.159749 0.241671 0.067 Uiso 0.505(15) 1 calc R U P E 2
C22B C 0.581(4) 0.2347(15) 0.2434(17) 0.056(2) Uani 0.505(15) 1 d D . P E 2
H22C H 0.644535 0.251216 0.276410 0.067 Uiso 0.505(15) 1 calc R U P E 2
H22D H 0.635093 0.211236 0.218013 0.067 Uiso 0.505(15) 1 calc R U P E 2
C23B C 0.513(5) 0.2844(15) 0.2079(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H23C H 0.581980 0.302581 0.185424 0.067 Uiso 0.505(15) 1 calc R U P E 2
H23D H 0.441221 0.267154 0.178481 0.067 Uiso 0.505(15) 1 calc R U P E 2
C24B C 0.449(4) 0.3329(15) 0.2390(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H24C H 0.381757 0.315769 0.263204 0.067 Uiso 0.505(15) 1 calc R U P E 2
H24D H 0.398560 0.359608 0.209289 0.067 Uiso 0.505(15) 1 calc R U P E 2
C25B C 0.554(5) 0.3685(16) 0.2788(17) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H25C H 0.612418 0.388612 0.252429 0.067 Uiso 0.505(15) 1 calc R U P E 2
H25D H 0.613479 0.339563 0.302461 0.067 Uiso 0.505(15) 1 calc R U P E 2
C26B C 0.515(2) 0.4152(8) 0.3219(9) 0.056(2) Uani 0.505(15) 1 d . . P E 2
H26C H 0.597087 0.429628 0.347299 0.067 Uiso 0.505(15) 1 calc R U P E 2
H26D H 0.470083 0.449276 0.299991 0.067 Uiso 0.505(15) 1 calc R U P E 2
C27 C 0.422(2) 0.3877(10) 0.3577(8) 0.069(7) Uani 1 1 d . . . . .
H27A H 0.362385 0.360132 0.332257 0.083 Uiso 1 1 calc R U . E 1
H27B H 0.362095 0.418903 0.371130 0.083 Uiso 1 1 calc R U . E 1
C31 C 0.6822(11) 0.4444(5) 0.5972(5) 0.014(2) Uani 1 1 d . . . . .
C32 C 0.8054(12) 0.4726(5) 0.5938(5) 0.018(2) Uani 1 1 d . . . . .
H32 H 0.833412 0.478747 0.555855 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8893(12) 0.4920(5) 0.6426(5) 0.020(2) Uani 1 1 d . . . . .
H33 H 0.975248 0.509354 0.638233 0.024 Uiso 1 1 calc R U . . .
C34 C 0.8477(12) 0.4863(5) 0.6992(6) 0.022(2) Uani 1 1 d . . . . .
C35 C 0.7210(11) 0.4586(5) 0.7044(5) 0.017(2) Uani 1 1 d . . . . .
C36 C 0.6410(11) 0.4344(5) 0.6527(5) 0.015(2) Uani 1 1 d . . . . .
N37 N 0.5252(10) 0.4022(4) 0.6616(5) 0.019(2) Uani 1 1 d . . . . .
C38 C 0.4546(17) 0.4176(7) 0.7088(8) 0.0418(15) Uani 1 1 d . . . . .
C39 C 0.3175(17) 0.4041(7) 0.7080(8) 0.0418(15) Uani 1 1 d . . . . .
H39 H 0.271733 0.380774 0.676815 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2477(17) 0.4246(7) 0.7528(7) 0.0418(15) Uani 1 1 d . . . . .
H40 H 0.152965 0.416137 0.751647 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3117(16) 0.4565(7) 0.7984(7) 0.0418(15) Uani 1 1 d . . . . .
H41 H 0.261311 0.470221 0.828673 0.050 Uiso 1 1 calc R U . . .
C42 C 0.4483(17) 0.4692(7) 0.8014(8) 0.0418(15) Uani 1 1 d . . . . .
C43 C 0.5252(17) 0.4470(7) 0.7595(8) 0.0418(15) Uani 1 1 d . . . . .
C44 C 0.6711(14) 0.4554(5) 0.7601(6) 0.023(3) Uani 1 1 d . . . . .
C45 C 0.7681(18) 0.4632(7) 0.8109(6) 0.0411(14) Uani 1 1 d . . . . .
C46 C 0.7513(19) 0.4390(7) 0.8678(6) 0.0411(14) Uani 1 1 d . . . . .
C47 C 0.8402(18) 0.4526(7) 0.9172(6) 0.0411(14) Uani 1 1 d . . . . .
H47 H 0.827224 0.437547 0.955029 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9521(18) 0.4899(7) 0.9097(7) 0.0411(14) Uani 1 1 d . . . . .
H48 H 1.011424 0.501490 0.943968 0.049 Uiso 1 1 calc R U . . .
C49 C 0.9789(19) 0.5099(7) 0.8567(6) 0.0411(14) Uani 1 1 d . . . . .
H49 H 1.056440 0.534306 0.854136 0.049 Uiso 1 1 calc R U . . .
C50 C 0.8913(18) 0.4945(7) 0.8045(6) 0.0411(14) Uani 1 1 d . . . . .
N51 N 0.9214(11) 0.5103(5) 0.7497(5) 0.023(2) Uani 1 1 d . . . . .
C52 C 1.0230(15) 0.5563(6) 0.7414(6) 0.031(3) Uani 1 1 d . . . . .
H52A H 1.077356 0.543857 0.709817 0.038 Uiso 1 1 calc R U . F 1
H52B H 1.086373 0.560803 0.778553 0.038 Uiso 1 1 calc R U . F 1
C53A C 0.9555(17) 0.6154(7) 0.7250(7) 0.045(4) Uani 0.49(3) 1 d . . P G 1
H53A H 0.907944 0.630088 0.757895 0.054 Uiso 0.49(3) 1 calc R U P G 1
H53B H 0.887298 0.610843 0.689395 0.054 Uiso 0.49(3) 1 calc R U P G 1
C54A C 1.079(3) 0.6639(13) 0.7110(14) 0.039(9) Uani 0.49(3) 1 d . . P G 1
H54A H 1.150038 0.665549 0.745195 0.058 Uiso 0.49(3) 1 calc R U P G 1
H54B H 1.038569 0.703349 0.703833 0.058 Uiso 0.49(3) 1 calc R U P G 1
H54C H 1.119346 0.650998 0.675951 0.058 Uiso 0.49(3) 1 calc R U P G 1
C53B C 0.9555(17) 0.6154(7) 0.7250(7) 0.045(4) Uani 0.51(3) 1 d . . P G 2
H53C H 0.907321 0.613638 0.684097 0.054 Uiso 0.51(3) 1 calc R U P G 2
H53D H 1.025663 0.646910 0.726620 0.054 Uiso 0.51(3) 1 calc R U P G 2
C54B C 0.841(4) 0.6308(12) 0.7741(14) 0.042(9) Uani 0.51(3) 1 d . . P G 2
H54D H 0.767803 0.601147 0.769884 0.063 Uiso 0.51(3) 1 calc R U P G 2
H54E H 0.801617 0.670199 0.765668 0.063 Uiso 0.51(3) 1 calc R U P G 2
H54F H 0.888295 0.629838 0.814606 0.063 Uiso 0.51(3) 1 calc R U P G 2
C55A C 0.5039(16) 0.3426(6) 0.6339(7) 0.036(3) Uani 0.54(2) 1 d . . P H 1
H55A H 0.509117 0.345826 0.590866 0.043 Uiso 0.54(2) 1 calc R U P H 1
H55B H 0.411280 0.328216 0.639177 0.043 Uiso 0.54(2) 1 calc R U P H 1
C56A C 0.613(3) 0.2963(12) 0.6616(16) 0.046(6) Uani 0.54(2) 1 d . . P H 1
H56A H 0.607133 0.259794 0.637397 0.056 Uiso 0.54(2) 1 calc R U P H 1
H56B H 0.706141 0.312927 0.662520 0.056 Uiso 0.54(2) 1 calc R U P H 1
C57A C 0.584(4) 0.2823(16) 0.7243(19) 0.062(8) Uani 0.54(2) 1 d . . P H 1
H57A H 0.607199 0.316652 0.749860 0.093 Uiso 0.54(2) 1 calc R U P H 1
H57B H 0.638883 0.248218 0.739495 0.093 Uiso 0.54(2) 1 calc R U P H 1
H57C H 0.486496 0.273006 0.723784 0.093 Uiso 0.54(2) 1 calc R U P H 1
C55B C 0.5039(16) 0.3426(6) 0.6339(7) 0.036(3) Uani 0.46(2) 1 d . . P H 2
H55C H 0.572917 0.334571 0.606829 0.043 Uiso 0.46(2) 1 calc R U P H 2
H55D H 0.411459 0.339335 0.611430 0.043 Uiso 0.46(2) 1 calc R U P H 2
C56B C 0.521(4) 0.2978(14) 0.689(2) 0.046(6) Uani 0.46(2) 1 d . . P H 2
H56C H 0.461537 0.310090 0.718403 0.056 Uiso 0.46(2) 1 calc R U P H 2
H56D H 0.494123 0.257359 0.674955 0.056 Uiso 0.46(2) 1 calc R U P H 2
C57B C 0.670(4) 0.2984(19) 0.716(2) 0.062(8) Uani 0.46(2) 1 d . . P H 2
H57D H 0.728702 0.292491 0.684675 0.093 Uiso 0.46(2) 1 calc R U P H 2
H57E H 0.685554 0.266468 0.745075 0.093 Uiso 0.46(2) 1 calc R U P H 2
H57F H 0.691109 0.336545 0.735302 0.093 Uiso 0.46(2) 1 calc R U P H 2
O61 O 0.5135(13) 0.5055(5) 0.8429(5) 0.049(3) Uani 1 1 d . . . . .
C62 C 0.4433(17) 0.5298(7) 0.8881(7) 0.0418(15) Uani 1 1 d . . . . .
H62A H 0.360996 0.550483 0.870079 0.063 Uiso 1 1 calc R U . . .
H62B H 0.503280 0.557855 0.911838 0.063 Uiso 1 1 calc R U . . .
H62C H 0.417226 0.497944 0.913681 0.063 Uiso 1 1 calc R U . . .
O63 O 0.6459(13) 0.4002(5) 0.8667(5) 0.045(3) Uani 1 1 d . . . . .
C64 C 0.6110(18) 0.3792(8) 0.9221(6) 0.0411(14) Uani 1 1 d . . . . .
H64A H 0.682233 0.352101 0.939996 0.062 Uiso 1 1 calc R U . . .
H64B H 0.523278 0.358217 0.915650 0.062 Uiso 1 1 calc R U . . .
H64C H 0.603405 0.412782 0.948785 0.062 Uiso 1 1 calc R U . . .
P1 P 0.3217(5) 0.16736(19) 0.5829(2) 0.0452(11) Uani 1 1 d . . . . .
F1 F 0.344(2) 0.1972(8) 0.5251(10) 0.155(10) Uani 1 1 d . . . . .
F2 F 0.2897(13) 0.2282(5) 0.6124(9) 0.107(6) Uani 1 1 d . . . . .
F3 F 0.4770(14) 0.1715(9) 0.6054(11) 0.149(9) Uani 1 1 d . . . . .
F4 F 0.1656(12) 0.1592(8) 0.5602(6) 0.091(5) Uani 1 1 d . . . . .
F5 F 0.3514(15) 0.1049(5) 0.5552(5) 0.079(4) Uani 1 1 d . . . . .
F6 F 0.3017(18) 0.1350(5) 0.6425(5) 0.092(5) Uani 1 1 d . . . . .
C201 C 0.695(4) 0.1243(16) 0.543(2) 0.18(2) Uani 1 1 d . . . . .
H20E H 0.625174 0.154044 0.527913 0.217 Uiso 1 1 calc R U . . .
H20F H 0.649502 0.094408 0.565640 0.217 Uiso 1 1 calc R U . . .
Cl21 Cl 0.7549(9) 0.0900(4) 0.4834(5) 0.129(4) Uani 1 1 d . . . . .
Cl22 Cl 0.8214(11) 0.1589(4) 0.5900(5) 0.132(3) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C11 2.049(11) . ?
Rh1 C1 2.120(17) . ?
Rh1 C2 2.133(15) . ?
Rh1 C5B 2.202(15) . ?
Rh1 C5A 2.202(15) . ?
Rh1 C6B 2.207(14) . ?
Rh1 C6A 2.207(14) . ?
Rh1 Cl1 2.381(3) . ?
C1 C2 1.37(2) . ?
C1 C8B 1.52(2) . ?
C1 C8A 1.52(2) . ?
C1 H1 0.9500 . ?
C2 C3B 1.53(2) . ?
C2 C3A 1.53(2) . ?
C2 H2 0.9500 . ?
C3A C4A 1.44(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.58(3) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.33(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.62(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.44(3) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C3B C4B 1.63(4) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.57(4) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.33(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.47(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.68(4) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C11 N12 1.342(15) . ?
C11 N15 1.356(14) . ?
N12 C13 1.374(14) . ?
N12 C31 1.420(14) . ?
C13 C14 1.345(17) . ?
C13 H13 0.9500 . ?
C14 N15 1.383(15) . ?
C14 H14 0.9500 . ?
N15 C16 1.450(16) . ?
C16 C27 1.50(2) . ?
C16 C17 1.62(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.49(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.44(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20B 1.61(3) . ?
C19 C20A 1.61(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20A C21A 1.46(3) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.48(4) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.51(5) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.46(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.56(6) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.72(4) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27 1.44(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C20B C21B 1.50(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.51(4) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.49(5) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.49(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.52(6) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.52(4) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27 1.44(3) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C32 1.381(15) . ?
C31 C36 1.393(15) . ?
C32 C33 1.370(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(17) . ?
C33 H33 0.9500 . ?
C34 N51 1.389(16) . ?
C34 C35 1.415(16) . ?
C35 C44 1.417(17) . ?
C35 C36 1.439(16) . ?
C36 N37 1.389(14) . ?
N37 C38 1.396(18) . ?
N37 C55B 1.491(17) . ?
N37 C55A 1.491(17) . ?
C38 C39 1.38(2) . ?
C38 C43 1.43(3) . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 O61 1.35(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.45(2) . ?
C44 C45 1.41(2) . ?
C45 C50 1.43(3) . ?
C45 C46 1.43(2) . ?
C46 O63 1.36(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.41(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.34(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.42(2) . ?
C49 H49 0.9500 . ?
C50 N51 1.365(18) . ?
N51 C52 1.471(17) . ?
C52 C53B 1.52(2) . ?
C52 C53A 1.52(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53A C54A 1.70(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C53B C54B 1.72(4) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55A C56A 1.57(3) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.52(5) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C55B C56B 1.60(4) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.52(5) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
O61 C62 1.420(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O63 C64 1.429(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
P1 F1 1.519(15) . ?
P1 F3 1.554(14) . ?
P1 F4 1.571(12) . ?
P1 F6 1.574(13) . ?
P1 F2 1.578(13) . ?
P1 F5 1.587(12) . ?
C201 Cl22 1.73(4) . ?
C201 Cl21 1.73(3) . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?

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
C11 Rh1 C1 91.9(5) . . ?
C11 Rh1 C2 94.2(5) . . ?
C1 Rh1 C2 37.5(6) . . ?
C11 Rh1 C5B 166.6(6) . . ?
C1 Rh1 C5B 93.7(6) . . ?
C2 Rh1 C5B 83.0(6) . . ?
C11 Rh1 C5A 166.6(6) . . ?
C1 Rh1 C5A 93.7(6) . . ?
C2 Rh1 C5A 83.0(6) . . ?
C11 Rh1 C6B 158.2(6) . . ?
C1 Rh1 C6B 82.3(6) . . ?
C2 Rh1 C6B 93.8(6) . . ?
C5B Rh1 C6B 35.0(6) . . ?
C11 Rh1 C6A 158.2(6) . . ?
C1 Rh1 C6A 82.3(6) . . ?
C2 Rh1 C6A 93.8(6) . . ?
C5A Rh1 C6A 35.0(6) . . ?
C11 Rh1 Cl1 88.6(3) . . ?
C1 Rh1 Cl1 161.5(5) . . ?
C2 Rh1 Cl1 160.8(5) . . ?
C5B Rh1 Cl1 89.9(4) . . ?
C5A Rh1 Cl1 89.9(4) . . ?
C6B Rh1 Cl1 90.5(4) . . ?
C6A Rh1 Cl1 90.5(4) . . ?
C2 C1 C8B 124.6(14) . . ?
C2 C1 C8A 124.6(14) . . ?
C2 C1 Rh1 71.8(10) . . ?
C8B C1 Rh1 111.8(11) . . ?
C8A C1 Rh1 111.8(11) . . ?
C2 C1 H1 117.7 . . ?
C8A C1 H1 117.7 . . ?
Rh1 C1 H1 86.4 . . ?
C1 C2 C3B 125.4(14) . . ?
C1 C2 C3A 125.4(14) . . ?
C1 C2 Rh1 70.7(9) . . ?
C3B C2 Rh1 109.4(11) . . ?
C3A C2 Rh1 109.4(11) . . ?
C1 C2 H2 117.3 . . ?
C3A C2 H2 117.3 . . ?
Rh1 C2 H2 89.9 . . ?
C4A C3A C2 112.3(17) . . ?
C4A C3A H3A1 109.1 . . ?
C2 C3A H3A1 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
C2 C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C3A C4A C5A 114.4(18) . . ?
C3A C4A H4A1 108.6 . . ?
C5A C4A H4A1 108.6 . . ?
C3A C4A H4A2 108.6 . . ?
C5A C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
C6A C5A C4A 106.3(19) . . ?
C6A C5A Rh1 72.7(9) . . ?
C4A C5A Rh1 106.3(13) . . ?
C6A C5A H5A 126.9 . . ?
C4A C5A H5A 126.9 . . ?
Rh1 C5A H5A 90.8 . . ?
C5A C6A C7A 137.4(18) . . ?
C5A C6A Rh1 72.3(9) . . ?
C7A C6A Rh1 103.5(12) . . ?
C5A C6A H6A 111.3 . . ?
C7A C6A H6A 111.3 . . ?
Rh1 C6A H6A 95.6 . . ?
C8A C7A C6A 112(2) . . ?
C8A C7A H7A1 109.1 . . ?
C6A C7A H7A1 109.1 . . ?
C8A C7A H7A2 109.1 . . ?
C6A C7A H7A2 109.1 . . ?
H7A1 C7A H7A2 107.8 . . ?
C7A C8A C1 116.2(17) . . ?
C7A C8A H8A1 108.2 . . ?
C1 C8A H8A1 108.2 . . ?
C7A C8A H8A2 108.2 . . ?
C1 C8A H8A2 108.2 . . ?
H8A1 C8A H8A2 107.4 . . ?
C2 C3B C4B 118.1(17) . . ?
C2 C3B H3B1 107.8 . . ?
C4B C3B H3B1 107.8 . . ?
C2 C3B H3B2 107.8 . . ?
C4B C3B H3B2 107.8 . . ?
H3B1 C3B H3B2 107.1 . . ?
C5B C4B C3B 105(2) . . ?
C5B C4B H4B1 110.7 . . ?
C3B C4B H4B1 110.7 . . ?
C5B C4B H4B2 110.7 . . ?
C3B C4B H4B2 110.7 . . ?
H4B1 C4B H4B2 108.8 . . ?
C6B C5B C4B 144(2) . . ?
C6B C5B Rh1 72.7(9) . . ?
C4B C5B Rh1 107.2(15) . . ?
C6B C5B H5B 108.2 . . ?
C4B C5B H5B 108.2 . . ?
Rh1 C5B H5B 90.2 . . ?
C5B C6B C7B 105(2) . . ?
C5B C6B Rh1 72.3(9) . . ?
C7B C6B Rh1 114.3(16) . . ?
C5B C6B H6B 127.6 . . ?
C7B C6B H6B 127.6 . . ?
Rh1 C6B H6B 85.0 . . ?
C6B C7B C8B 108(2) . . ?
C6B C7B H7B1 110.2 . . ?
C8B C7B H7B1 110.2 . . ?
C6B C7B H7B2 110.2 . . ?
C8B C7B H7B2 110.2 . . ?
H7B1 C7B H7B2 108.5 . . ?
C1 C8B C7B 111.5(18) . . ?
C1 C8B H8B1 109.3 . . ?
C7B C8B H8B1 109.3 . . ?
C1 C8B H8B2 109.3 . . ?
C7B C8B H8B2 109.3 . . ?
H8B1 C8B H8B2 108.0 . . ?
N12 C11 N15 104.4(10) . . ?
N12 C11 Rh1 126.7(8) . . ?
N15 C11 Rh1 128.2(9) . . ?
C11 N12 C13 111.8(10) . . ?
C11 N12 C31 125.7(9) . . ?
C13 N12 C31 122.4(10) . . ?
C14 C13 N12 106.3(10) . . ?
C14 C13 H13 126.9 . . ?
N12 C13 H13 126.9 . . ?
C13 C14 N15 106.9(10) . . ?
C13 C14 H14 126.6 . . ?
N15 C14 H14 126.6 . . ?
C11 N15 C14 110.5(10) . . ?
C11 N15 C16 126.3(10) . . ?
C14 N15 C16 122.5(10) . . ?
N15 C16 C27 111.7(12) . . ?
N15 C16 C17 107.9(12) . . ?
C27 C16 C17 114.2(16) . . ?
N15 C16 H16 107.6 . . ?
C27 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C18 C17 C16 114.1(14) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C19 C18 C17 114(2) . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20B 115.9(19) . . ?
C18 C19 C20A 115.9(19) . . ?
C18 C19 H19A 108.3 . . ?
C20A C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
C20A C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21A C20A C19 113(2) . . ?
C21A C20A H20A 109.0 . . ?
C19 C20A H20A 109.0 . . ?
C21A C20A H20B 109.0 . . ?
C19 C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A C22A 109(3) . . ?
C20A C21A H21A 109.9 . . ?
C22A C21A H21A 109.9 . . ?
C20A C21A H21B 109.9 . . ?
C22A C21A H21B 109.9 . . ?
H21A C21A H21B 108.3 . . ?
C21A C22A C23A 113(3) . . ?
C21A C22A H22A 109.0 . . ?
C23A C22A H22A 109.0 . . ?
C21A C22A H22B 109.0 . . ?
C23A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
C24A C23A C22A 115(3) . . ?
C24A C23A H23A 108.5 . . ?
C22A C23A H23A 108.5 . . ?
C24A C23A H23B 108.5 . . ?
C22A C23A H23B 108.5 . . ?
H23A C23A H23B 107.5 . . ?
C23A C24A C25A 116(4) . . ?
C23A C24A H24A 108.2 . . ?
C25A C24A H24A 108.2 . . ?
C23A C24A H24B 108.2 . . ?
C25A C24A H24B 108.2 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A C26A 111(3) . . ?
C24A C25A H25A 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 108.1 . . ?
C27 C26A C25A 122.5(18) . . ?
C27 C26A H26A 106.7 . . ?
C25A C26A H26A 106.7 . . ?
C27 C26A H26B 106.7 . . ?
C25A C26A H26B 106.7 . . ?
H26A C26A H26B 106.6 . . ?
C21B C20B C19 118(2) . . ?
C21B C20B H20C 107.8 . . ?
C19 C20B H20C 107.8 . . ?
C21B C20B H20D 107.8 . . ?
C19 C20B H20D 107.8 . . ?
H20C C20B H20D 107.1 . . ?
C20B C21B C22B 116(3) . . ?
C20B C21B H21C 108.2 . . ?
C22B C21B H21C 108.2 . . ?
C20B C21B H21D 108.2 . . ?
C22B C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
C23B C22B C21B 113(3) . . ?
C23B C22B H22C 108.9 . . ?
C21B C22B H22C 108.9 . . ?
C23B C22B H22D 108.9 . . ?
C21B C22B H22D 108.9 . . ?
H22C C22B H22D 107.8 . . ?
C24B C23B C22B 119(3) . . ?
C24B C23B H23C 107.6 . . ?
C22B C23B H23C 107.6 . . ?
C24B C23B H23D 107.6 . . ?
C22B C23B H23D 107.6 . . ?
H23C C23B H23D 107.0 . . ?
C23B C24B C25B 112(4) . . ?
C23B C24B H24C 109.2 . . ?
C25B C24B H24C 109.2 . . ?
C23B C24B H24D 109.2 . . ?
C25B C24B H24D 109.2 . . ?
H24C C24B H24D 107.9 . . ?
C24B C25B C26B 123(3) . . ?
C24B C25B H25C 106.7 . . ?
C26B C25B H25C 106.7 . . ?
C24B C25B H25D 106.7 . . ?
C26B C25B H25D 106.7 . . ?
H25C C25B H25D 106.6 . . ?
C27 C26B C25B 107(2) . . ?
C27 C26B H26C 110.2 . . ?
C25B C26B H26C 110.2 . . ?
C27 C26B H26D 110.2 . . ?
C25B C26B H26D 110.2 . . ?
H26C C26B H26D 108.5 . . ?
C26B C27 C16 116.3(17) . . ?
C26A C27 C16 116.3(17) . . ?
C26A C27 H27A 108.2 . . ?
C16 C27 H27A 108.2 . . ?
C26A C27 H27B 108.2 . . ?
C16 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C32 C31 C36 118.9(10) . . ?
C32 C31 N12 121.5(10) . . ?
C36 C31 N12 119.4(10) . . ?
C33 C32 C31 123.2(11) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C32 C33 C34 119.8(11) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
N51 C34 C33 122.6(11) . . ?
N51 C34 C35 118.6(11) . . ?
C33 C34 C35 118.7(11) . . ?
C34 C35 C44 120.4(11) . . ?
C34 C35 C36 119.9(11) . . ?
C44 C35 C36 119.7(11) . . ?
N37 C36 C31 123.7(10) . . ?
N37 C36 C35 117.1(10) . . ?
C31 C36 C35 119.2(10) . . ?
C36 N37 C38 118.6(12) . . ?
C36 N37 C55B 119.1(11) . . ?
C38 N37 C55B 119.5(12) . . ?
C36 N37 C55A 119.1(11) . . ?
C38 N37 C55A 119.5(12) . . ?
C39 C38 N37 121.0(16) . . ?
C39 C38 C43 119.2(15) . . ?
N37 C38 C43 119.8(14) . . ?
C40 C39 C38 119.5(18) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 121.2(16) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.7(15) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
O61 C42 C41 122.7(15) . . ?
O61 C42 C43 116.6(15) . . ?
C41 C42 C43 120.6(18) . . ?
C42 C43 C38 118.0(16) . . ?
C42 C43 C44 125.2(17) . . ?
C38 C43 C44 116.6(13) . . ?
C45 C44 C35 116.7(13) . . ?
C45 C44 C43 126.2(13) . . ?
C35 C44 C43 117.1(12) . . ?
C44 C45 C50 118.3(13) . . ?
C44 C45 C46 123.2(16) . . ?
C50 C45 C46 118.5(15) . . ?
O63 C46 C47 124.6(15) . . ?
O63 C46 C45 113.9(14) . . ?
C47 C46 C45 121.4(17) . . ?
C46 C47 C48 117.6(15) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C49 C48 C47 123.4(16) . . ?
C49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C48 C49 C50 120.1(18) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N51 C50 C49 121.4(16) . . ?
N51 C50 C45 120.5(14) . . ?
C49 C50 C45 118.1(14) . . ?
C50 N51 C34 120.1(12) . . ?
C50 N51 C52 122.0(12) . . ?
C34 N51 C52 117.6(11) . . ?
N51 C52 C53B 111.6(12) . . ?
N51 C52 C53A 111.6(12) . . ?
N51 C52 H52A 109.3 . . ?
C53A C52 H52A 109.3 . . ?
N51 C52 H52B 109.3 . . ?
C53A C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53A C54A 108.2(16) . . ?
C52 C53A H53A 110.1 . . ?
C54A C53A H53A 110.1 . . ?
C52 C53A H53B 110.1 . . ?
C54A C53A H53B 110.1 . . ?
H53A C53A H53B 108.4 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C53B C54B 108.7(15) . . ?
C52 C53B H53C 109.9 . . ?
C54B C53B H53C 109.9 . . ?
C52 C53B H53D 109.9 . . ?
C54B C53B H53D 109.9 . . ?
H53C C53B H53D 108.3 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N37 C55A C56A 112.3(15) . . ?
N37 C55A H55A 109.2 . . ?
C56A C55A H55A 109.2 . . ?
N37 C55A H55B 109.2 . . ?
C56A C55A H55B 109.2 . . ?
H55A C55A H55B 107.9 . . ?
C57A C56A C55A 108(3) . . ?
C57A C56A H56A 110.0 . . ?
C55A C56A H56A 110.0 . . ?
C57A C56A H56B 110.0 . . ?
C55A C56A H56B 110.0 . . ?
H56A C56A H56B 108.4 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
N37 C55B C56B 104.4(16) . . ?
N37 C55B H55C 110.9 . . ?
C56B C55B H55C 110.9 . . ?
N37 C55B H55D 110.9 . . ?
C56B C55B H55D 110.9 . . ?
H55C C55B H55D 108.9 . . ?
C57B C56B C55B 108(3) . . ?
C57B C56B H56C 110.0 . . ?
C55B C56B H56C 110.0 . . ?
C57B C56B H56D 110.0 . . ?
C55B C56B H56D 110.0 . . ?
H56C C56B H56D 108.4 . . ?
C56B C57B H57D 109.5 . . ?
C56B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C56B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C42 O61 C62 120.6(14) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 O63 C64 117.9(13) . . ?
O63 C64 H64A 109.5 . . ?
O63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
F1 P1 F3 90.8(13) . . ?
F1 P1 F4 90.6(10) . . ?
F3 P1 F4 176.7(10) . . ?
F1 P1 F6 178.2(9) . . ?
F3 P1 F6 88.3(12) . . ?
F4 P1 F6 90.3(8) . . ?
F1 P1 F2 92.3(11) . . ?
F3 P1 F2 92.8(8) . . ?
F4 P1 F2 90.1(9) . . ?
F6 P1 F2 89.2(9) . . ?
F1 P1 F5 89.7(10) . . ?
F3 P1 F5 87.8(8) . . ?
F4 P1 F5 89.3(9) . . ?
F6 P1 F5 88.8(7) . . ?
F2 P1 F5 177.9(9) . . ?
Cl22 C201 Cl21 113.4(18) . . ?
Cl22 C201 H20E 108.9 . . ?
Cl21 C201 H20E 108.9 . . ?
Cl22 C201 H20F 108.9 . . ?
Cl21 C201 H20F 108.9 . . ?
H20E C201 H20F 107.7 . . ?

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
C8B C1 C2 C3B -4(3) . . . . ?
Rh1 C1 C2 C3B 100.6(16) . . . . ?
C8A C1 C2 C3A -4(3) . . . . ?
Rh1 C1 C2 C3A 100.6(16) . . . . ?
C8B C1 C2 Rh1 -104.3(16) . . . . ?
C8A C1 C2 Rh1 -104.3(16) . . . . ?
C1 C2 C3A C4A -43(3) . . . . ?
Rh1 C2 C3A C4A 37(2) . . . . ?
C2 C3A C4A C5A -43(3) . . . . ?
C3A C4A C5A C6A 103(2) . . . . ?
C3A C4A C5A Rh1 27(3) . . . . ?
C4A C5A C6A C7A -12(3) . . . . ?
Rh1 C5A C6A C7A 91(2) . . . . ?
C4A C5A C6A Rh1 -102.4(14) . . . . ?
C5A C6A C7A C8A -38(3) . . . . ?
Rh1 C6A C7A C8A 40(2) . . . . ?
C6A C7A C8A C1 -32(3) . . . . ?
C2 C1 C8A C7A 88(2) . . . . ?
Rh1 C1 C8A C7A 6(2) . . . . ?
C1 C2 C3B C4B -85(3) . . . . ?
Rh1 C2 C3B C4B -5(2) . . . . ?
C2 C3B C4B C5B 33(3) . . . . ?
C3B C4B C5B C6B 41(4) . . . . ?
C3B C4B C5B Rh1 -43(2) . . . . ?
C4B C5B C6B C7B 16(4) . . . . ?
Rh1 C5B C6B C7B 111.2(17) . . . . ?
C4B C5B C6B Rh1 -96(3) . . . . ?
C5B C6B C7B C8B -104(2) . . . . ?
Rh1 C6B C7B C8B -27(3) . . . . ?
C2 C1 C8B C7B 50(2) . . . . ?
Rh1 C1 C8B C7B -33(2) . . . . ?
C6B C7B C8B C1 39(3) . . . . ?
N15 C11 N12 C13 -1.5(13) . . . . ?
Rh1 C11 N12 C13 169.5(9) . . . . ?
N15 C11 N12 C31 175.5(10) . . . . ?
Rh1 C11 N12 C31 -13.5(17) . . . . ?
C11 N12 C13 C14 1.6(14) . . . . ?
C31 N12 C13 C14 -175.5(11) . . . . ?
N12 C13 C14 N15 -1.0(14) . . . . ?
N12 C11 N15 C14 0.8(13) . . . . ?
Rh1 C11 N15 C14 -170.0(9) . . . . ?
N12 C11 N15 C16 -170.0(12) . . . . ?
Rh1 C11 N15 C16 19.2(19) . . . . ?
C13 C14 N15 C11 0.2(15) . . . . ?
C13 C14 N15 C16 171.3(12) . . . . ?
C11 N15 C16 C27 -127.0(16) . . . . ?
C14 N15 C16 C27 63.2(19) . . . . ?
C11 N15 C16 C17 106.7(15) . . . . ?
C14 N15 C16 C17 -63.1(17) . . . . ?
N15 C16 C17 C18 -168.7(17) . . . . ?
C27 C16 C17 C18 66(2) . . . . ?
C16 C17 C18 C19 76(3) . . . . ?
C17 C18 C19 C20B -168.4(19) . . . . ?
C17 C18 C19 C20A -168.4(19) . . . . ?
C18 C19 C20A C21A 72(3) . . . . ?
C19 C20A C21A C22A 60(4) . . . . ?
C20A C21A C22A C23A -163(3) . . . . ?
C21A C22A C23A C24A 77(5) . . . . ?
C22A C23A C24A C25A 70(5) . . . . ?
C23A C24A C25A C26A -151(3) . . . . ?
C24A C25A C26A C27 77(3) . . . . ?
C18 C19 C20B C21B 45(3) . . . . ?
C19 C20B C21B C22B 76(4) . . . . ?
C20B C21B C22B C23B -142(3) . . . . ?
C21B C22B C23B C24B 71(5) . . . . ?
C22B C23B C24B C25B 66(5) . . . . ?
C23B C24B C25B C26B -171(3) . . . . ?
C24B C25B C26B C27 53(4) . . . . ?
C25B C26B C27 C16 85(3) . . . . ?
C25A C26A C27 C16 50(3) . . . . ?
N15 C16 C27 C26B 90.2(18) . . . . ?
C17 C16 C27 C26B -147.1(16) . . . . ?
N15 C16 C27 C26A 90.2(18) . . . . ?
C17 C16 C27 C26A -147.1(16) . . . . ?
C11 N12 C31 C32 52.2(16) . . . . ?
C13 N12 C31 C32 -131.2(12) . . . . ?
C11 N12 C31 C36 -132.7(12) . . . . ?
C13 N12 C31 C36 44.0(16) . . . . ?
C36 C31 C32 C33 -0.8(17) . . . . ?
N12 C31 C32 C33 174.4(11) . . . . ?
C31 C32 C33 C34 -3.3(18) . . . . ?
C32 C33 C34 N51 -173.5(11) . . . . ?
C32 C33 C34 C35 2.0(18) . . . . ?
N51 C34 C35 C44 -0.1(17) . . . . ?
C33 C34 C35 C44 -175.8(11) . . . . ?
N51 C34 C35 C36 178.7(10) . . . . ?
C33 C34 C35 C36 3.0(17) . . . . ?
C32 C31 C36 N37 -174.4(10) . . . . ?
N12 C31 C36 N37 10.3(16) . . . . ?
C32 C31 C36 C35 5.8(16) . . . . ?
N12 C31 C36 C35 -169.5(10) . . . . ?
C34 C35 C36 N37 173.2(10) . . . . ?
C44 C35 C36 N37 -7.9(15) . . . . ?
C34 C35 C36 C31 -7.0(16) . . . . ?
C44 C35 C36 C31 171.9(10) . . . . ?
C31 C36 N37 C38 -148.5(12) . . . . ?
C35 C36 N37 C38 31.3(16) . . . . ?
C31 C36 N37 C55B 50.2(16) . . . . ?
C35 C36 N37 C55B -130.0(12) . . . . ?
C31 C36 N37 C55A 50.2(16) . . . . ?
C35 C36 N37 C55A -130.0(12) . . . . ?
C36 N37 C38 C39 155.8(13) . . . . ?
C55B N37 C38 C39 -43.0(19) . . . . ?
C55A N37 C38 C39 -43.0(19) . . . . ?
C36 N37 C38 C43 -25.4(19) . . . . ?
C55B N37 C38 C43 135.8(14) . . . . ?
C55A N37 C38 C43 135.8(14) . . . . ?
N37 C38 C39 C40 -174.2(13) . . . . ?
C43 C38 C39 C40 7(2) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 O61 173.6(14) . . . . ?
C40 C41 C42 C43 -4(2) . . . . ?
O61 C42 C43 C38 -168.6(13) . . . . ?
C41 C42 C43 C38 9(2) . . . . ?
O61 C42 C43 C44 6(2) . . . . ?
C41 C42 C43 C44 -177.0(14) . . . . ?
C39 C38 C43 C42 -10(2) . . . . ?
N37 C38 C43 C42 170.7(13) . . . . ?
C39 C38 C43 C44 174.8(13) . . . . ?
N37 C38 C43 C44 -4(2) . . . . ?
C34 C35 C44 C45 -19.5(17) . . . . ?
C36 C35 C44 C45 161.6(12) . . . . ?
C34 C35 C44 C43 158.0(12) . . . . ?
C36 C35 C44 C43 -20.8(16) . . . . ?
C42 C43 C44 C45 29(2) . . . . ?
C38 C43 C44 C45 -156.2(14) . . . . ?
C42 C43 C44 C35 -147.8(14) . . . . ?
C38 C43 C44 C35 26.5(18) . . . . ?
C35 C44 C45 C50 23.1(19) . . . . ?
C43 C44 C45 C50 -154.1(14) . . . . ?
C35 C44 C45 C46 -154.2(13) . . . . ?
C43 C44 C45 C46 29(2) . . . . ?
C44 C45 C46 O63 10(2) . . . . ?
C50 C45 C46 O63 -167.2(13) . . . . ?
C44 C45 C46 C47 -173.1(14) . . . . ?
C50 C45 C46 C47 10(2) . . . . ?
O63 C46 C47 C48 174.4(14) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C46 C47 C48 C49 -4(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C49 C50 N51 -175.0(14) . . . . ?
C48 C49 C50 C45 7(2) . . . . ?
C44 C45 C50 N51 -8(2) . . . . ?
C46 C45 C50 N51 169.9(13) . . . . ?
C44 C45 C50 C49 170.8(13) . . . . ?
C46 C45 C50 C49 -12(2) . . . . ?
C49 C50 N51 C34 168.9(13) . . . . ?
C45 C50 N51 C34 -13(2) . . . . ?
C49 C50 N51 C52 -16(2) . . . . ?
C45 C50 N51 C52 162.0(13) . . . . ?
C33 C34 N51 C50 -167.9(13) . . . . ?
C35 C34 N51 C50 16.6(18) . . . . ?
C33 C34 N51 C52 17.2(18) . . . . ?
C35 C34 N51 C52 -158.4(11) . . . . ?
C50 N51 C52 C53B -98.9(15) . . . . ?
C34 N51 C52 C53B 76.0(15) . . . . ?
C50 N51 C52 C53A -98.9(15) . . . . ?
C34 N51 C52 C53A 76.0(15) . . . . ?
N51 C52 C53A C54A -175.5(15) . . . . ?
N51 C52 C53B C54B 49.7(18) . . . . ?
C36 N37 C55A C56A 67(2) . . . . ?
C38 N37 C55A C56A -94(2) . . . . ?
N37 C55A C56A C57A 71(3) . . . . ?
C36 N37 C55B C56B 111.9(18) . . . . ?
C38 N37 C55B C56B -49(2) . . . . ?
N37 C55B C56B C57B -69(3) . . . . ?
C41 C42 O61 C62 4(2) . . . . ?
C43 C42 O61 C62 -179.2(13) . . . . ?
C47 C46 O63 C64 11(2) . . . . ?
C45 C46 O63 C64 -172.8(13) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR RT311                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_DB254
_database_code_depnum_ccdc_archive 'CCDC 2061398'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;ISCR 
France
;
_audit_update_record             
;
2021-02-11 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 21 avril 2017                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H53 N4 O2 Se, F6 P, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H57 Cl4 F6 N4 O2 P Se'
_chemical_formula_weight         1039.66
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8906(6)
_cell_length_b                   12.5154(9)
_cell_length_c                   19.2461(13)
_cell_angle_alpha                88.465(2)
_cell_angle_beta                 86.617(2)
_cell_angle_gamma                87.886(2)
_cell_volume                     2375.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9878
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      26.54
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0225580
_diffrn_orient_matrix_UB_21      -0.0015226
_diffrn_orient_matrix_UB_31      -0.0987923
_diffrn_orient_matrix_UB_12      0.0784742
_diffrn_orient_matrix_UB_22      -0.0038621
_diffrn_orient_matrix_UB_32      -0.0149565
_diffrn_orient_matrix_UB_13      -0.0029842
_diffrn_orient_matrix_UB_23      -0.0517773
_diffrn_orient_matrix_UB_33      0.0045820


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1072
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_T_max  0.846

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0 #  
# Number of scans            :  6                                            #  
# Total length of scans      :  1142.00 (deg.)                               #  
# Total number of frames     :     1142                                      #  
#                                                                            #  
#     Scan  Time(s)  Width  DX (mm)  Frames   Theta   Omega     Phi     Chi  #  
#  1 Omega     10.0   1.00     35.0     105   14.94   14.55    0.00  305.26  #  
#  2 Phi       10.0   1.00     35.0     360   14.94   10.40  360.00  337.00  #  
#  3 Omega     10.0   1.00     35.0     105   14.94   14.55  120.00  305.26  #  
#  4 Omega     10.0   1.00     35.0     105   14.94   14.55  240.00  305.26  #  
#  5 Omega     10.0   1.00     35.0     107  359.94  254.34  180.00   54.74  #  
#  6 Phi       10.0   1.00     35.0     360   14.94   13.36  360.00  303.44  #  
#..............................................................................#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_uneti/neti     0.0655
_diffrn_reflns_av_r_equivalents  0.0651
_diffrn_reflns_number            58756
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             10948
_reflns_number_gt                7508
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+1.8924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10948
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.084

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Se1 Se 0.50547(3) 0.72480(3) 0.63251(2) 0.02359(11) Uani 1 1 d . . . . .
C1 C 0.9101(3) 0.7918(3) 0.56693(18) 0.0253(7) Uani 1 1 d . . . . .
H1A H 0.948093 0.848615 0.535659 0.030 Uiso 1 1 calc R U . . .
H1B H 0.985261 0.759527 0.593068 0.030 Uiso 1 1 calc R U . . .
C2 C 0.8554(4) 0.7060(3) 0.52247(19) 0.0306(8) Uani 1 1 d . . . . .
H2A H 0.810560 0.652092 0.553594 0.037 Uiso 1 1 calc R U . . .
H2B H 0.932580 0.669445 0.496686 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7545(3) 0.7487(3) 0.47024(18) 0.0290(8) Uani 1 1 d . . . . .
H3A H 0.714068 0.687338 0.448748 0.035 Uiso 1 1 calc R U . . .
H3B H 0.680446 0.789552 0.495603 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8172(3) 0.8204(3) 0.41268(18) 0.0294(8) Uani 1 1 d . . . . .
H4A H 0.865910 0.774779 0.377441 0.035 Uiso 1 1 calc R U . . .
H4B H 0.884847 0.865071 0.432866 0.035 Uiso 1 1 calc R U . . .
C5 C 0.7149(4) 0.8938(3) 0.37636(19) 0.0326(8) Uani 1 1 d . . . . .
H5A H 0.640726 0.850210 0.361508 0.039 Uiso 1 1 calc R U . . .
H5B H 0.760229 0.925839 0.333971 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6536(3) 0.9840(3) 0.4221(2) 0.0341(9) Uani 1 1 d . . . . .
H6A H 0.577755 1.019792 0.398216 0.041 Uiso 1 1 calc R U . . .
H6B H 0.615821 0.952248 0.466421 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7546(3) 1.0679(3) 0.4385(2) 0.0310(8) Uani 1 1 d . . . . .
H7A H 0.842449 1.031108 0.447493 0.037 Uiso 1 1 calc R U . . .
H7B H 0.769312 1.115394 0.396982 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7107(3) 1.1364(3) 0.50070(19) 0.0292(8) Uani 1 1 d . . . . .
H8A H 0.618636 1.167164 0.493958 0.035 Uiso 1 1 calc R U . . .
H8B H 0.772728 1.196475 0.502040 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7094(3) 1.0755(3) 0.57106(19) 0.0280(8) Uani 1 1 d . . . . .
H9A H 0.665094 1.121926 0.607224 0.034 Uiso 1 1 calc R U . . .
H9B H 0.654100 1.011577 0.568340 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8499(3) 1.0401(3) 0.59331(19) 0.0261(7) Uani 1 1 d . . . . .
H10A H 0.905910 1.018242 0.551409 0.031 Uiso 1 1 calc R U . . .
H10B H 0.892512 1.102438 0.612516 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8532(3) 0.9488(3) 0.64696(18) 0.0247(7) Uani 1 1 d . . . . .
H11A H 0.794062 0.968659 0.688264 0.030 Uiso 1 1 calc R U . . .
H11B H 0.946730 0.937883 0.662074 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8059(3) 0.8430(3) 0.61865(17) 0.0211(7) Uani 1 1 d . . . . .
H12 H 0.721389 0.859517 0.593723 0.025 Uiso 1 1 calc R U . . .
N13 N 0.7722(2) 0.7667(2) 0.67616(14) 0.0193(6) Uani 1 1 d . . . . .
C14 C 0.8597(3) 0.7341(3) 0.72664(17) 0.0245(7) Uani 1 1 d . . . . .
H14 H 0.948146 0.759125 0.731317 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7972(3) 0.6609(3) 0.76774(17) 0.0231(7) Uani 1 1 d . . . . .
H15 H 0.832904 0.624357 0.806882 0.028 Uiso 1 1 calc R U . . .
N16 N 0.6701(2) 0.6485(2) 0.74233(13) 0.0173(5) Uani 1 1 d . . . . .
C17 C 0.6542(3) 0.7142(2) 0.68549(16) 0.0162(6) Uani 1 1 d . . . . .
C18 C 0.5725(3) 0.5753(2) 0.77059(16) 0.0179(6) Uani 1 1 d . . . . .
C19 C 0.4536(3) 0.6171(2) 0.80259(16) 0.0190(6) Uani 1 1 d . . . . .
H19 H 0.437654 0.692392 0.801272 0.023 Uiso 1 1 calc R U . . .
C20 C 0.3581(3) 0.5545(2) 0.83601(16) 0.0178(6) Uani 1 1 d . . . . .
H20 H 0.275873 0.585923 0.855291 0.021 Uiso 1 1 calc R U . . .
C21 C 0.3828(3) 0.4438(2) 0.84150(15) 0.0153(6) Uani 1 1 d . . . . .
N22 N 0.2951(2) 0.3781(2) 0.87871(13) 0.0169(5) Uani 1 1 d . . . . .
C23 C 0.3064(3) 0.2683(2) 0.87336(16) 0.0188(6) Uani 1 1 d . . . . .
C24 C 0.2053(3) 0.2032(3) 0.90444(18) 0.0242(7) Uani 1 1 d . . . . .
H24 H 0.131874 0.233826 0.932068 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2142(3) 0.0957(3) 0.89441(19) 0.0294(8) Uani 1 1 d . . . . .
H25 H 0.148886 0.051592 0.917794 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3162(3) 0.0480(3) 0.85079(19) 0.0277(8) Uani 1 1 d . . . . .
H26 H 0.315617 -0.026173 0.841703 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4167(3) 0.1096(3) 0.82149(18) 0.0226(7) Uani 1 1 d . . . . .
C28 C 0.4215(3) 0.2210(2) 0.83703(16) 0.0184(6) Uani 1 1 d . . . . .
C29 C 0.5321(3) 0.2869(2) 0.81521(15) 0.0163(6) Uani 1 1 d . . . . .
C30 C 0.5042(3) 0.3974(2) 0.80939(15) 0.0153(6) Uani 1 1 d . . . . .
C31 C 0.5967(3) 0.4648(2) 0.77029(16) 0.0162(6) Uani 1 1 d . . . . .
N32 N 0.7051(2) 0.4145(2) 0.73268(14) 0.0187(6) Uani 1 1 d . . . . .
C33 C 0.7534(3) 0.3150(2) 0.75559(17) 0.0193(7) Uani 1 1 d . . . . .
C34 C 0.8853(3) 0.2785(3) 0.73370(18) 0.0258(7) Uani 1 1 d . . . . .
H34 H 0.937964 0.318417 0.700023 0.031 Uiso 1 1 calc R U . . .
C35 C 0.9365(3) 0.1848(3) 0.76167(19) 0.0296(8) Uani 1 1 d . . . . .
H35 H 1.024302 0.159226 0.745960 0.036 Uiso 1 1 calc R U . . .
C36 C 0.8636(3) 0.1262(3) 0.81229(19) 0.0290(8) Uani 1 1 d . . . . .
H36 H 0.903369 0.063421 0.832528 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7340(3) 0.1592(3) 0.83306(18) 0.0232(7) Uani 1 1 d . . . . .
C38 C 0.6714(3) 0.2510(2) 0.80078(16) 0.0182(6) Uani 1 1 d . . . . .
C39 C 0.1733(3) 0.4254(3) 0.91598(17) 0.0198(7) Uani 1 1 d . . . . .
H39A H 0.193256 0.497730 0.931347 0.024 Uiso 1 1 calc R U . . .
H39B H 0.149809 0.380897 0.957955 0.024 Uiso 1 1 calc R U . . .
C40 C 0.0534(3) 0.4331(3) 0.87000(17) 0.0229(7) Uani 1 1 d . . . . .
H40A H 0.071655 0.486587 0.832071 0.027 Uiso 1 1 calc R U . . .
H40B H 0.043372 0.363136 0.848442 0.027 Uiso 1 1 calc R U . . .
C41 C -0.0784(3) 0.4648(3) 0.90990(19) 0.0292(8) Uani 1 1 d . . . . .
H41A H -0.093586 0.415235 0.949668 0.044 Uiso 1 1 calc R U . . .
H41B H -0.153602 0.461783 0.879147 0.044 Uiso 1 1 calc R U . . .
H41C H -0.072999 0.537650 0.926643 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7558(3) 0.4582(3) 0.66411(17) 0.0256(7) Uani 1 1 d . . . . .
H42A H 0.854534 0.468239 0.664914 0.031 Uiso 1 1 calc R U . . .
H42B H 0.711329 0.529159 0.655783 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7293(4) 0.3857(3) 0.60475(19) 0.0316(8) Uani 1 1 d . . . . .
H43A H 0.771729 0.415362 0.560854 0.038 Uiso 1 1 calc R U . . .
H43B H 0.771829 0.314179 0.613550 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5798(4) 0.3746(4) 0.5967(2) 0.0506(12) Uani 1 1 d . . . . .
H44A H 0.540053 0.335429 0.637203 0.076 Uiso 1 1 calc R U . . .
H44B H 0.566644 0.335326 0.554373 0.076 Uiso 1 1 calc R U . . .
H44C H 0.535611 0.445749 0.593254 0.076 Uiso 1 1 calc R U . . .
O45 O 0.5118(2) 0.07360(18) 0.77334(13) 0.0280(5) Uani 1 1 d . . . . .
C46 C 0.5066(4) -0.0358(3) 0.7554(2) 0.0396(10) Uani 1 1 d . . . . .
H46A H 0.527581 -0.081538 0.795718 0.059 Uiso 1 1 calc R U . . .
H46B H 0.573001 -0.050806 0.716739 0.059 Uiso 1 1 calc R U . . .
H46C H 0.415550 -0.050281 0.741293 0.059 Uiso 1 1 calc R U . . .
O47 O 0.6592(2) 0.11216(18) 0.88582(13) 0.0290(6) Uani 1 1 d . . . . .
C48 C 0.7204(4) 0.0231(3) 0.9221(2) 0.0450(11) Uani 1 1 d . . . . .
H48A H 0.745412 -0.033736 0.889272 0.067 Uiso 1 1 calc R U . . .
H48B H 0.655817 -0.003807 0.958447 0.067 Uiso 1 1 calc R U . . .
H48C H 0.801660 0.046068 0.943485 0.067 Uiso 1 1 calc R U . . .
P1 P 1.06569(10) 0.78904(7) 0.89262(6) 0.0328(2) Uani 1 1 d . . . . .
F1 F 0.9106(2) 0.7688(2) 0.90981(18) 0.0725(9) Uani 1 1 d . . . . .
F2 F 1.0684(2) 0.70195(17) 0.83299(13) 0.0434(6) Uani 1 1 d . . . . .
F3 F 1.1087(3) 0.6953(2) 0.94548(14) 0.0645(8) Uani 1 1 d . . . . .
F4 F 1.0288(3) 0.88064(18) 0.83764(14) 0.0529(7) Uani 1 1 d . . . . .
F5 F 1.0650(3) 0.8743(2) 0.95143(15) 0.0709(9) Uani 1 1 d . . . . .
F6 F 1.2231(2) 0.80675(19) 0.87379(16) 0.0584(8) Uani 1 1 d . . . . .
C101 C 0.4539(5) 0.7413(6) 0.9814(3) 0.083(2) Uani 1 1 d . . . . .
H10C H 0.451656 0.794662 1.018507 0.099 Uiso 1 1 calc R U . . .
H10D H 0.385714 0.764631 0.947960 0.099 Uiso 1 1 calc R U . . .
Cl1 Cl 0.61269(12) 0.73792(12) 0.93875(7) 0.0639(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41106(17) 0.6194(2) 1.01763(7) 0.1304(10) Uani 1 1 d . . . . .
C201 C 0.2212(5) 0.5374(4) 0.6738(2) 0.0478(11) Uani 1 1 d . . . . .
H20A H 0.168350 0.576893 0.710768 0.057 Uiso 1 1 calc R U . . .
H20B H 0.313692 0.565500 0.669692 0.057 Uiso 1 1 calc R U . . .
Cl11 Cl 0.14451(19) 0.55783(13) 0.59474(8) 0.0881(5) Uani 1 1 d . . . . .
Cl12 Cl 0.23029(10) 0.40002(9) 0.69683(5) 0.0417(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Se1 C17 1.837(3) . ?
C1 C2 1.524(5) . ?
C1 C12 1.526(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.528(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.535(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.525(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.544(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N13 1.474(4) . ?
C12 H12 1.0000 . ?
N13 C17 1.361(4) . ?
N13 C14 1.383(4) . ?
C14 C15 1.339(5) . ?
C14 H14 0.9500 . ?
C15 N16 1.391(4) . ?
C15 H15 0.9500 . ?
N16 C17 1.364(4) . ?
N16 C18 1.430(4) . ?
C18 C19 1.387(4) . ?
C18 C31 1.395(4) . ?
C19 C20 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(4) . ?
C20 H20 0.9500 . ?
C21 N22 1.375(4) . ?
C21 C30 1.428(4) . ?
N22 C23 1.380(4) . ?
N22 C39 1.477(4) . ?
C23 C24 1.409(4) . ?
C23 C28 1.419(4) . ?
C24 C25 1.363(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(4) . ?
C26 H26 0.9500 . ?
C27 O45 1.355(4) . ?
C27 C28 1.437(4) . ?
C28 C29 1.431(4) . ?
C29 C30 1.403(4) . ?
C29 C38 1.447(4) . ?
C30 C31 1.434(4) . ?
C31 N32 1.398(4) . ?
N32 C33 1.388(4) . ?
N32 C42 1.482(4) . ?
C33 C38 1.408(4) . ?
C33 C34 1.410(4) . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(5) . ?
C36 H36 0.9500 . ?
C37 O47 1.355(4) . ?
C37 C38 1.429(4) . ?
C39 C40 1.520(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.518(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.518(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.508(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O45 C46 1.425(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O47 C48 1.433(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
P1 F5 1.576(3) . ?
P1 F1 1.579(3) . ?
P1 F4 1.586(2) . ?
P1 F3 1.595(3) . ?
P1 F6 1.600(2) . ?
P1 F2 1.602(2) . ?
C101 Cl2 1.717(7) . ?
C101 Cl1 1.728(5) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C201 Cl11 1.749(4) . ?
C201 Cl12 1.764(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?

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
C2 C1 C12 114.9(3) . . ?
C2 C1 H1A 108.5 . . ?
C12 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C12 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 114.2(3) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 113.8(3) . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 114.2(3) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 113.7(3) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 113.9(3) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 114.4(3) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 114.2(3) . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 113.8(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 115.4(3) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 C12 112.7(3) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N13 C12 C1 109.9(3) . . ?
N13 C12 C11 110.7(3) . . ?
C1 C12 C11 112.7(3) . . ?
N13 C12 H12 107.8 . . ?
C1 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
C17 N13 C14 110.1(3) . . ?
C17 N13 C12 125.4(3) . . ?
C14 N13 C12 124.4(3) . . ?
C15 C14 N13 107.6(3) . . ?
C15 C14 H14 126.2 . . ?
N13 C14 H14 126.2 . . ?
C14 C15 N16 107.1(3) . . ?
C14 C15 H15 126.5 . . ?
N16 C15 H15 126.5 . . ?
C17 N16 C15 110.0(2) . . ?
C17 N16 C18 125.2(2) . . ?
C15 N16 C18 124.8(3) . . ?
N13 C17 N16 105.2(2) . . ?
N13 C17 Se1 128.3(2) . . ?
N16 C17 Se1 126.4(2) . . ?
C19 C18 C31 119.7(3) . . ?
C19 C18 N16 118.1(3) . . ?
C31 C18 N16 122.2(3) . . ?
C20 C19 C18 122.9(3) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N22 C21 C20 121.8(3) . . ?
N22 C21 C30 118.6(3) . . ?
C20 C21 C30 119.5(3) . . ?
C21 N22 C23 121.2(2) . . ?
C21 N22 C39 119.4(2) . . ?
C23 N22 C39 118.6(2) . . ?
N22 C23 C24 120.4(3) . . ?
N22 C23 C28 119.7(3) . . ?
C24 C23 C28 120.0(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
O45 C27 C26 123.6(3) . . ?
O45 C27 C28 115.5(3) . . ?
C26 C27 C28 120.8(3) . . ?
C23 C28 C29 118.8(3) . . ?
C23 C28 C27 117.3(3) . . ?
C29 C28 C27 123.8(3) . . ?
C30 C29 C28 117.1(3) . . ?
C30 C29 C38 116.7(3) . . ?
C28 C29 C38 126.2(3) . . ?
C29 C30 C21 120.5(3) . . ?
C29 C30 C31 120.2(3) . . ?
C21 C30 C31 119.3(3) . . ?
C18 C31 N32 123.9(3) . . ?
C18 C31 C30 118.8(3) . . ?
N32 C31 C30 117.2(3) . . ?
C33 N32 C31 119.0(3) . . ?
C33 N32 C42 119.4(3) . . ?
C31 N32 C42 121.0(3) . . ?
N32 C33 C38 120.1(3) . . ?
N32 C33 C34 119.7(3) . . ?
C38 C33 C34 120.2(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.9(3) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O47 C37 C36 124.0(3) . . ?
O47 C37 C38 115.6(3) . . ?
C36 C37 C38 120.4(3) . . ?
C33 C38 C37 117.7(3) . . ?
C33 C38 C29 117.7(3) . . ?
C37 C38 C29 124.5(3) . . ?
N22 C39 C40 111.4(3) . . ?
N22 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
N22 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 112.7(3) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N32 C42 C43 112.5(3) . . ?
N32 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
N32 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 111.9(3) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 O45 C46 116.6(3) . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 O47 C48 117.6(3) . . ?
O47 C48 H48A 109.5 . . ?
O47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F5 P1 F1 91.08(17) . . ?
F5 P1 F4 90.14(15) . . ?
F1 P1 F4 90.84(16) . . ?
F5 P1 F3 91.48(16) . . ?
F1 P1 F3 91.29(17) . . ?
F4 P1 F3 177.30(17) . . ?
F5 P1 F6 90.50(17) . . ?
F1 P1 F6 178.40(17) . . ?
F4 P1 F6 89.41(14) . . ?
F3 P1 F6 88.41(15) . . ?
F5 P1 F2 179.27(16) . . ?
F1 P1 F2 89.55(14) . . ?
F4 P1 F2 90.23(13) . . ?
F3 P1 F2 88.13(14) . . ?
F6 P1 F2 88.87(14) . . ?
Cl2 C101 Cl1 112.7(3) . . ?
Cl2 C101 H10C 109.1 . . ?
Cl1 C101 H10C 109.1 . . ?
Cl2 C101 H10D 109.1 . . ?
Cl1 C101 H10D 109.1 . . ?
H10C C101 H10D 107.8 . . ?
Cl11 C201 Cl12 110.7(2) . . ?
Cl11 C201 H20A 109.5 . . ?
Cl12 C201 H20A 109.5 . . ?
Cl11 C201 H20B 109.5 . . ?
Cl12 C201 H20B 109.5 . . ?
H20A C201 H20B 108.1 . . ?

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
C12 C1 C2 C3 67.9(4) . . . . ?
C1 C2 C3 C4 66.9(4) . . . . ?
C2 C3 C4 C5 -159.5(3) . . . . ?
C3 C4 C5 C6 70.3(4) . . . . ?
C4 C5 C6 C7 68.2(4) . . . . ?
C5 C6 C7 C8 -161.5(3) . . . . ?
C6 C7 C8 C9 69.0(4) . . . . ?
C7 C8 C9 C10 68.2(4) . . . . ?
C8 C9 C10 C11 -159.1(3) . . . . ?
C9 C10 C11 C12 65.6(4) . . . . ?
C2 C1 C12 N13 72.3(4) . . . . ?
C2 C1 C12 C11 -163.7(3) . . . . ?
C10 C11 C12 N13 -163.4(3) . . . . ?
C10 C11 C12 C1 73.0(4) . . . . ?
C1 C12 N13 C17 -106.5(3) . . . . ?
C11 C12 N13 C17 128.3(3) . . . . ?
C1 C12 N13 C14 70.0(4) . . . . ?
C11 C12 N13 C14 -55.2(4) . . . . ?
C17 N13 C14 C15 0.1(4) . . . . ?
C12 N13 C14 C15 -176.8(3) . . . . ?
N13 C14 C15 N16 0.0(4) . . . . ?
C14 C15 N16 C17 -0.1(4) . . . . ?
C14 C15 N16 C18 178.3(3) . . . . ?
C14 N13 C17 N16 -0.2(3) . . . . ?
C12 N13 C17 N16 176.8(3) . . . . ?
C14 N13 C17 Se1 -178.6(2) . . . . ?
C12 N13 C17 Se1 -1.6(5) . . . . ?
C15 N16 C17 N13 0.1(3) . . . . ?
C18 N16 C17 N13 -178.2(3) . . . . ?
C15 N16 C17 Se1 178.6(2) . . . . ?
C18 N16 C17 Se1 0.2(4) . . . . ?
C17 N16 C18 C19 -69.2(4) . . . . ?
C15 N16 C18 C19 112.7(3) . . . . ?
C17 N16 C18 C31 114.5(3) . . . . ?
C15 N16 C18 C31 -63.7(4) . . . . ?
C31 C18 C19 C20 1.6(5) . . . . ?
N16 C18 C19 C20 -174.8(3) . . . . ?
C18 C19 C20 C21 3.1(5) . . . . ?
C19 C20 C21 N22 175.3(3) . . . . ?
C19 C20 C21 C30 -2.9(4) . . . . ?
C20 C21 N22 C23 167.8(3) . . . . ?
C30 C21 N22 C23 -14.0(4) . . . . ?
C20 C21 N22 C39 -2.0(4) . . . . ?
C30 C21 N22 C39 176.2(3) . . . . ?
C21 N22 C23 C24 -171.5(3) . . . . ?
C39 N22 C23 C24 -1.6(4) . . . . ?
C21 N22 C23 C28 9.3(4) . . . . ?
C39 N22 C23 C28 179.2(3) . . . . ?
N22 C23 C24 C25 175.5(3) . . . . ?
C28 C23 C24 C25 -5.2(5) . . . . ?
C23 C24 C25 C26 -3.9(5) . . . . ?
C24 C25 C26 C27 5.3(6) . . . . ?
C25 C26 C27 O45 -173.1(3) . . . . ?
C25 C26 C27 C28 2.4(5) . . . . ?
N22 C23 C28 C29 8.7(4) . . . . ?
C24 C23 C28 C29 -170.6(3) . . . . ?
N22 C23 C28 C27 -168.4(3) . . . . ?
C24 C23 C28 C27 12.3(5) . . . . ?
O45 C27 C28 C23 164.9(3) . . . . ?
C26 C27 C28 C23 -11.0(5) . . . . ?
O45 C27 C28 C29 -12.0(5) . . . . ?
C26 C27 C28 C29 172.1(3) . . . . ?
C23 C28 C29 C30 -21.1(4) . . . . ?
C27 C28 C29 C30 155.8(3) . . . . ?
C23 C28 C29 C38 156.6(3) . . . . ?
C27 C28 C29 C38 -26.5(5) . . . . ?
C28 C29 C30 C21 16.5(4) . . . . ?
C38 C29 C30 C21 -161.4(3) . . . . ?
C28 C29 C30 C31 -162.7(3) . . . . ?
C38 C29 C30 C31 19.4(4) . . . . ?
N22 C21 C30 C29 0.7(4) . . . . ?
C20 C21 C30 C29 178.9(3) . . . . ?
N22 C21 C30 C31 179.9(3) . . . . ?
C20 C21 C30 C31 -1.9(4) . . . . ?
C19 C18 C31 N32 172.2(3) . . . . ?
N16 C18 C31 N32 -11.5(5) . . . . ?
C19 C18 C31 C30 -6.4(4) . . . . ?
N16 C18 C31 C30 169.9(3) . . . . ?
C29 C30 C31 C18 -174.3(3) . . . . ?
C21 C30 C31 C18 6.5(4) . . . . ?
C29 C30 C31 N32 7.0(4) . . . . ?
C21 C30 C31 N32 -172.2(3) . . . . ?
C18 C31 N32 C33 154.2(3) . . . . ?
C30 C31 N32 C33 -27.2(4) . . . . ?
C18 C31 N32 C42 -34.5(4) . . . . ?
C30 C31 N32 C42 144.1(3) . . . . ?
C31 N32 C33 C38 20.1(4) . . . . ?
C42 N32 C33 C38 -151.3(3) . . . . ?
C31 N32 C33 C34 -159.5(3) . . . . ?
C42 N32 C33 C34 29.0(4) . . . . ?
N32 C33 C34 C35 174.0(3) . . . . ?
C38 C33 C34 C35 -5.7(5) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
C34 C35 C36 C37 3.3(5) . . . . ?
C35 C36 C37 O47 -174.5(3) . . . . ?
C35 C36 C37 C38 2.7(5) . . . . ?
N32 C33 C38 C37 -168.5(3) . . . . ?
C34 C33 C38 C37 11.2(5) . . . . ?
N32 C33 C38 C29 7.2(4) . . . . ?
C34 C33 C38 C29 -173.2(3) . . . . ?
O47 C37 C38 C33 167.7(3) . . . . ?
C36 C37 C38 C33 -9.7(5) . . . . ?
O47 C37 C38 C29 -7.6(5) . . . . ?
C36 C37 C38 C29 175.0(3) . . . . ?
C30 C29 C38 C33 -26.5(4) . . . . ?
C28 C29 C38 C33 155.8(3) . . . . ?
C30 C29 C38 C37 148.8(3) . . . . ?
C28 C29 C38 C37 -28.9(5) . . . . ?
C21 N22 C39 C40 89.7(3) . . . . ?
C23 N22 C39 C40 -80.4(3) . . . . ?
N22 C39 C40 C41 170.9(3) . . . . ?
C33 N32 C42 C43 58.7(4) . . . . ?
C31 N32 C42 C43 -112.6(3) . . . . ?
N32 C42 C43 C44 63.7(4) . . . . ?
C26 C27 O45 C46 -2.3(5) . . . . ?
C28 C27 O45 C46 -178.1(3) . . . . ?
C36 C37 O47 C48 0.4(5) . . . . ?
C38 C37 O47 C48 -176.9(3) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR DB254                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
