# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_ba_hw34
_database_code_depnum_ccdc_archive 'CCDC 2036100'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-06-04

_audit_block_code                ba_hw34
_audit_block_refno               3571
_audit_block_usercomment         'HW327, irregular, yellow'

_audit_creation_method           
;
encif (version 1.113)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;

# start Validation Reply Form
_vrf_PLAT213_ba_hw34             
;
PROBLEM: Atom C50             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: unresolved disorder of a C5Me5 ligand
;
_vrf_PLAT220_ba_hw34             
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        7.6 Ratio
RESPONSE: see _vrf_PLAT220_ba_hw34
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H66 P2 Y, C24 H20 B'
_chemical_formula_sum            'C70 H86 B P2 Y'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         1089.04
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.84621(17)
_cell_length_b                   15.33735(10)
_cell_length_c                   19.6362(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1824(8)
_cell_angle_gamma                90
_cell_volume                     5975.76(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40139
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.9180
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -13 0.0342
0 -10 0 0.0847
0 10 0 0.0847
-7 -8 -1 0.0643
-13 1 3 0.0067
13 -1 -2 0.0178
2 1 13 0.0221
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.028

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            223988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.152
_diffrn_reflns_theta_min         2.227
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  26.00   1.00    4.00    --    0.00 -38.00-180.00   98
  2  ω    -69.00  21.00   1.00    4.00    --    0.00 -57.00 120.00   90
  3  ω    -69.00  21.00   1.00    4.00    --    0.00 -57.00 -60.00   90
  4  ω    -34.00  11.00   1.00    4.00    --   14.00 110.00 130.22   45
  5  ω    -36.00   7.00   1.00    4.00    --   14.00 114.00  13.69   43
  6  ω    -26.00  17.00   1.00    4.00    --   18.00 104.00-108.05   43
  7  ω    -31.00   4.00   1.00    4.00    --   22.00 118.00 112.22   35
  8  ω    -29.00   1.00   1.00    4.00    --   26.00 121.00 101.15   30
  9  ω    -22.00   5.00   1.00   16.00    --   30.00 117.00 -18.50   27
 10  ω    -31.00  59.00   1.00   16.00    --   38.00 -57.00-129.33   90
 11  ω      6.00  33.00   1.00   16.00    --   42.00  88.00  61.62   27
 12  ω      5.00  32.00   1.00   16.00    --   42.00  90.00 -40.48   27
 13  ω     12.00  38.00   1.00   16.00    --   46.00  84.00-113.04   26
 14  ω     13.00  40.00   1.00   16.00    --   46.00  83.00-152.84   27
 15  ω     12.00  38.00   1.00   16.00    --   46.00  84.00  75.87   26
 16  ω     12.00  38.00   1.00   16.00    --   46.00  84.00 145.61   26
 17  ω     13.00  40.00   1.00   16.00    --   46.00  83.00  -1.15   27
 18  ω     17.00  45.00   1.00   16.00    --   50.00  82.00-145.87   28
 19  ω     17.00  45.00   1.00   16.00    --   50.00  82.00 -75.01   28
 20  ω     17.00  45.00   1.00   16.00    --   50.00  82.00 169.32   28
 21  ω     18.00  45.00   1.00   16.00    --   50.00  81.00  98.39   27
 22  ω     18.00  45.00   1.00   16.00    --   50.00  80.00 -44.07   27
 23  ω     19.00  45.00   1.00   16.00    --   50.00  79.00  15.20   26
 24  ω     19.00  45.00   1.00   16.00    --   50.00  79.00  46.34   26
 25  ω     24.00 124.00   1.00   16.00    --   54.00  77.00-150.00  100
 26  ω    -15.00  75.00   1.00   16.00    --   54.00 -57.00  60.00   90
 27  ω     24.00 124.00   1.00   16.00    --   54.00  77.00 -30.00  100
 28  ω     23.00 111.00   1.00   16.00    --   54.00-125.00  60.00   88
 29  ω     24.00 124.00   1.00   16.00    --   54.00  77.00   0.00  100
 30  ω     25.00 124.00   1.00   16.00    --   54.00  76.00 116.09   99
 31  ω     23.00 111.00   1.00   16.00    --   54.00-125.00 -30.00   88
 32  ω     24.00 124.00   1.00   16.00    --   54.00  77.00  60.00  100
 33  ω    -15.00  75.00   1.00   16.00    --   54.00 -57.00 150.00   90
 34  ω     28.00 128.00   1.00   16.00    --   58.00  77.00 -52.76  100
 35  ω     28.00 128.00   1.00   16.00    --   58.00  77.00 165.02  100
 36  ω     29.00 128.00   1.00   16.00    --   58.00  75.00-115.41   99
 37  ω     29.00 128.00   1.00   16.00    --   58.00  76.00  31.36   99
 38  ω     30.00 128.00   1.00   16.00    --   58.00  74.00 130.55   98
 39  ω     29.00 128.00   1.00   16.00    --   58.00  76.00-171.44   99
 40  ω     28.00 128.00   1.00   16.00    --   58.00  77.00 108.85  100
 41  ω     28.00 128.00   1.00   16.00    --   58.00  77.00 -81.63  100
 42  ω     29.00 128.00   1.00   16.00    --   58.00  75.00 -95.87   99
 43  ω     28.00 128.00   1.00   16.00    --   58.00  77.00  71.42  100
 44  ω     28.00 128.00   1.00   16.00    --   58.00  77.00  18.49  100
 45  ω     28.00 128.00   1.00   16.00    --   58.00  77.00 149.43  100
 46  ω     30.00 128.00   1.00   16.00    --   58.00  74.00  12.80   98
 47  ω     32.00 132.00   1.00   16.00    --   62.00  77.00-101.43  100
 48  ω     34.00 132.00   1.00   16.00    --   62.00  74.00-124.45   98
 49  ω     32.00 132.00   1.00   16.00    --   62.00  77.00  44.81  100
 50  ω     33.00 132.00   1.00   16.00    --   62.00  75.00 172.09   99
 51  ω     32.00 132.00   1.00   16.00    --   62.00  77.00 -32.54  100
 52  ω     34.00 132.00   1.00   16.00    --   62.00  74.00 135.56   98
 53  ω     35.00 131.00   1.00   16.00    --   62.00  71.00 -70.58   96
 54  ω     34.00 131.00   1.00   16.00    --   62.00  73.00  82.24   97
 55  ω     32.00 132.00   1.00   16.00    --   62.00  77.00  83.77  100
 56  ω     32.00 132.00   1.00   16.00    --   62.00  77.00 149.11  100
 57  ω     35.00 110.00   1.00   16.00    --   62.00  72.00  70.95   75
 58  ω     39.00  66.00   1.00   16.00    --   62.00  70.00  28.30   27
 59  ω     35.00  62.00   1.00   16.00    --   62.00  74.00-158.85   27
 60  ω     38.00  65.00   1.00   16.00    --   66.00  77.00 134.44   27
 61  ω     39.00  66.00   1.00   16.00    --   66.00  77.00 171.34   27
 62  ω     42.00  70.00   1.00   16.00    --   66.00  67.00 124.27   28
 63  ω     37.00  64.00   1.00   16.00    --   66.00  76.00  80.47   27
 64  ω     40.00  65.00   1.00   16.00    --   66.00  72.00 170.95   25
 65  ω     37.00  64.00   1.00   16.00    --   66.00  75.00 -54.95   27
 66  ω     39.00  64.00   1.00   16.00    --   66.00  73.00  55.53   25
 67  ω     48.00  75.00   1.00   16.00    --   66.00  72.00 -27.15   27
 68  ω     41.00  68.00   1.00   16.00    --   70.00  77.00-105.72   27
 69  ω     44.00  75.00   1.00   16.00    --   70.00  70.00 138.94   31
 70  ω     41.00  73.00   1.00   16.00    --   70.00  77.00-163.89   32
 71  ω     47.00  74.00   1.00   16.00    --   70.00  74.00 147.95   27
 72  ω     42.00  68.00   1.00   16.00    --   70.00  75.00  63.93   26
 73  ω     42.00  69.00   1.00   16.00    --   70.00  75.00-150.50   27
 74  ω     47.00  74.00   1.00   16.00    --   70.00  69.00 125.55   27
 75  ω     42.00  69.00   1.00   16.00    --   70.00  76.00  -0.60   27
 76  ω     51.00  86.00   1.00   16.00    --   74.00  67.00-142.91   35
 77  ω     45.00  80.00   1.00   16.00    --   74.00  75.00-129.36   35
 78  ω     52.00 141.00   1.00   16.00    --   74.00  68.00 151.23   89
 79  ω     47.00  79.00   1.00   16.00    --   74.00  74.00 177.41   32
 80  ω     46.00  71.00   1.00   16.00    --   74.00  76.00 -72.89   25
 81  ω     52.00  79.00   1.00   16.00    --   74.00  72.00-168.19   27
 82  ω     54.00  81.00   1.00   16.00    --   74.00  64.00 101.14   27
 83  ω     48.00  75.00   1.00   16.00    --   74.00  74.00 -41.22   27
 84  ω     44.00  70.00   1.00   16.00    --   74.00  77.00  20.09   26
 85  ω     45.00  70.00   1.00   16.00    --   74.00  77.00-142.45   25
 86  ω     53.00 114.00   1.00   16.00    --   74.00  63.00 138.32   61
 87  ω     47.00  90.00   1.00   16.00    --   74.00  71.00 -16.65   43
 88  ω     54.00  81.00   1.00   16.00    --   78.00  69.00-174.40   27
 89  ω     49.00  79.00   1.00   16.00    --   78.00  77.00 156.08   30
 90  ω     59.00 113.00   1.00   16.00    --   78.00  66.00-132.29   54
 91  ω     60.00  88.00   1.00   16.00    --   78.00  74.00 -42.28   28
 92  ω     50.00  76.00   1.00   16.00    --   78.00  73.00  51.36   26
 93  ω     49.00  76.00   1.00   16.00    --   78.00  77.00 -64.86   27
 94  ω     48.00  85.00   1.00   16.00    --   78.00  77.00 -12.78   37
 95  ω     53.00  80.00   1.00   16.00    --   78.00  70.00  74.14   27
 96  ω     53.00  79.00   1.00   24.00    --   82.00  76.00 124.24   26
 97  ω     52.00  79.00   1.00   24.00    --   82.00  77.00  95.74   27
 98  ω     54.00  79.00   1.00   24.00    --   82.00  75.00 -55.76   25
 99  ω     61.00  88.00   1.00   24.00    --   82.00  65.00 -67.16   27
100  ω     56.00  83.00   1.00   24.00    --   82.00  70.00-156.66   27
101  ω     55.00  80.00   1.00   24.00    --   82.00  73.00 145.75   25
102  ω     56.00  82.00   1.00   24.00    --   82.00  72.00  14.32   26
103  ω     57.00  94.00   1.00   24.00    --   86.00  76.00 -93.93   37
104  ω     63.00 153.00   1.00   24.00    --   86.00  66.00 148.66   90
105  ω     63.00 105.00   1.00   24.00    --   86.00  74.00  12.50   42
106  ω     57.00  87.00   1.00   24.00    --   86.00  76.00  39.23   30
107  ω     73.00 100.00   1.00   24.00    --   86.00  52.00-109.53   27
108  ω     62.00 105.00   1.00   24.00    --   90.00  74.00  75.15   43
109  ω     69.00  94.00   1.00   24.00    --   90.00  61.00-154.93   25
110  ω     78.00 105.00   1.00   24.00    --   90.00  64.00-138.26   27
111  ω     69.00 155.00   1.00   24.00    --   90.00  63.00 101.27   86
112  ω     69.00 103.00   1.00   24.00    --   90.00  62.00-177.37   34
113  ω     70.00 107.00   1.00   24.00    --   94.00  68.00 117.57   37
114  ω     67.00 122.00   1.00   24.00    --   94.00  71.00 -73.99   55
115  ω     65.00  91.00   1.00   24.00    --   94.00  76.00  -9.97   26
116  ω     65.00  91.00   1.00   24.00    --   94.00  76.00  47.04   26
117  ω     67.00  92.00   1.00   24.00    --   94.00  73.00 148.47   25
118  ω     82.00 149.00   1.00   24.00    --   98.00  56.00 128.79   67
119  ω     71.00  99.00   1.00   24.00    --   98.00  74.00 146.82   28
120  ω     71.00 122.00   1.00   24.00    --   98.00  71.00-154.09   51
121  ω     77.00 103.00   1.00   24.00    --   98.00  57.00 -17.14   26
122  ω     78.00 105.00   1.00   24.00    --  108.00  77.00 120.00   27
123  ω     79.00 104.00   1.00   24.00    --  108.00  77.00  90.00   25
124  ω     78.00 105.00   1.00   24.00    --  108.00  77.00 -90.00   27
125  ω     78.00 105.00   1.00   24.00    --  108.00  77.00-120.00   27
126  ω     78.00 177.00   1.00   24.00    --  108.00  77.00  30.00   99
127  ω     78.00 104.00   1.00   24.00    --  108.00  77.00   0.00   26
128  ω     78.00 177.00   1.00   24.00    --  108.00  77.00 150.00   99
129  ω     78.00 177.00   1.00   24.00    --  108.00  77.00-150.00   99
130  ω     44.00  72.00   1.00   24.00    --  108.00-111.00  30.00   28
131  ω     79.00 178.00   1.00   24.00    --  108.00  77.00 -30.00   99
132  ω     41.00 130.00   1.00   24.00    --  108.00 -64.00  30.00   89
133  ω     85.00 167.00   1.00   24.00    --  108.00  64.00  90.00   82
134  ω     86.00 113.00   1.00   24.00    --  108.00  64.00-180.00   27
135  ω     86.00 174.00   1.00   24.00    --  108.00  64.00 120.00   88
136  ω     78.00 104.00   1.00   24.00    --  108.00  77.00 -60.00   26
137  ω    144.00 175.00   1.00   24.00    --  108.00  64.00-120.00   31
138  ω     85.00 111.00   1.00   24.00    --  108.00  64.00-120.00   26
139  ω     79.00 148.00   1.00   24.00    --  108.00  77.00  60.00   69
140  ω     36.00  81.00   1.00   24.00    --  108.00 -92.00-120.00   45
141  ω     81.00 109.00   1.00   24.00    --  108.00 -92.00  90.00   28
142  ω     36.00  92.00   1.00   24.00    --  108.00 -92.00 -30.00   56
143  ω     37.00 112.00   1.00   24.00    --  108.00-111.00-150.00   75
144  ω     81.00 166.00   1.00   24.00    --  108.00  72.00 -96.02   85
145  ω     83.00 146.00   1.00   24.00    --  108.00  38.00 -60.00   63
146  ω    115.00 156.00   1.00   24.00    --  108.00  38.00 -90.00   41
147  ω     83.00 110.00   1.00   24.00    --  108.00  38.00 -90.00   27
148  ω     86.00 111.00   1.00   24.00    --  108.00  64.00 -30.00   25
149  ω     36.00 110.00   1.00   24.00    --  108.00-115.00 -42.00   74
150  ω     78.00 163.00   1.00   24.00    --  108.00  77.00-180.00   85
151  ω     85.00 112.00   1.00   24.00    --  108.00  38.00  60.00   27
152  ω     86.00 111.00   1.00   24.00    --  108.00  64.00  60.00   25
153  ω     85.00 148.00   1.00   24.00    --  108.00  64.00  30.00   63
154  ω     53.00 112.00   1.00   24.00    --  108.00-111.00  60.00   59
155  ω    119.00 166.00   1.00   24.00    --  108.00  64.00   0.00   47
156  ω     85.00 118.00   1.00   24.00    --  108.00  64.00   0.00   33
157  ω     85.00 174.00   1.00   24.00    --  108.00  64.00 -60.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0764336000
_diffrn_orient_matrix_UB_12      0.0000295000
_diffrn_orient_matrix_UB_13      0.0121127000
_diffrn_orient_matrix_UB_21      -0.0031937000
_diffrn_orient_matrix_UB_22      -0.0976692000
_diffrn_orient_matrix_UB_23      -0.0181069000
_diffrn_orient_matrix_UB_31      0.0132354000
_diffrn_orient_matrix_UB_32      -0.0234584000
_diffrn_orient_matrix_UB_33      0.0753923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9272
_reflns_number_total             11524
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         11524
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+11.6249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25A \\sim C24-C25B \\sim C24-C26
 with sigma of 0.02
 C25A-C26 \\sim C25B-C26
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C41, C42, C43, C44, C45, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H24A)=Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H24)=Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24), C24(H24A)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C62(H62),
 C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
  C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25A(H25A,H25B,H25C),
 C25B(H25D,H25E,H25F), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Y Y 0.35490(2) 0.16598(2) 0.14772(2) 0.01881(7) Uani 1 1 d . . . . .
P1 P 0.24831(4) 0.44176(5) 0.23614(4) 0.02164(16) Uani 1 1 d . . . . .
P2 P 0.09312(4) 0.35884(5) 0.25028(4) 0.02458(17) Uani 1 1 d . . . . .
C1 C 0.25600(14) 0.32597(17) 0.21627(14) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.31708(14) 0.31056(17) 0.18717(15) 0.0202(6) Uani 1 1 d . . . . .
C3 C 0.35932(15) 0.38979(18) 0.18335(15) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.42111(15) 0.3958(2) 0.15115(16) 0.0274(7) Uani 1 1 d . . . . .
H4 H 0.438728 0.346253 0.128547 0.033 Uiso 1 1 calc R U . . .
C5 C 0.45721(16) 0.4735(2) 0.15180(17) 0.0316(7) Uani 1 1 d . . . . .
H5 H 0.499607 0.476624 0.130324 0.038 Uiso 1 1 calc R U . . .
C6 C 0.43136(17) 0.5465(2) 0.18376(18) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.456651 0.599063 0.184865 0.042 Uiso 1 1 calc R U . . .
C7 C 0.36905(16) 0.5434(2) 0.21408(17) 0.0300(7) Uani 1 1 d . . . . .
H7 H 0.350717 0.594029 0.234565 0.036 Uiso 1 1 calc R U . . .
C8 C 0.33371(15) 0.46512(18) 0.21409(15) 0.0243(6) Uani 1 1 d . . . . .
C9 C 0.20829(14) 0.25361(18) 0.22832(14) 0.0194(6) Uani 1 1 d . . . . .
C10 C 0.13711(15) 0.25633(19) 0.23230(15) 0.0229(6) Uani 1 1 d . . . . .
C11 C 0.10103(16) 0.1782(2) 0.22718(17) 0.0311(7) Uani 1 1 d . . . . .
H11 H 0.053192 0.180557 0.227117 0.037 Uiso 1 1 calc R U . . .
C12 C 0.13193(16) 0.0978(2) 0.22222(18) 0.0341(8) Uani 1 1 d . . . . .
H12 H 0.106001 0.046467 0.214942 0.041 Uiso 1 1 calc R U . . .
C13 C 0.20167(16) 0.0937(2) 0.22809(16) 0.0288(7) Uani 1 1 d . . . . .
H13 H 0.223931 0.038879 0.229668 0.035 Uiso 1 1 calc R U . . .
C14 C 0.23812(15) 0.16963(19) 0.23160(14) 0.0218(6) Uani 1 1 d . . . . .
C15 C 0.19556(15) 0.50476(19) 0.17426(16) 0.0261(7) Uani 1 1 d . . . . .
H15 H 0.156781 0.466480 0.160646 0.031 Uiso 1 1 calc R U . . .
C16 C 0.16571(19) 0.5873(2) 0.2052(2) 0.0405(9) Uani 1 1 d . . . . .
H16A H 0.141844 0.572185 0.246733 0.061 Uiso 1 1 calc R U . . .
H16B H 0.134123 0.614001 0.172313 0.061 Uiso 1 1 calc R U . . .
H16C H 0.202023 0.628511 0.216227 0.061 Uiso 1 1 calc R U . . .
C17 C 0.23408(18) 0.5244(3) 0.10966(19) 0.0449(9) Uani 1 1 d . . . . .
H17A H 0.269022 0.567955 0.119621 0.067 Uiso 1 1 calc R U . . .
H17B H 0.202852 0.546987 0.074616 0.067 Uiso 1 1 calc R U . . .
H17C H 0.255138 0.470765 0.093206 0.067 Uiso 1 1 calc R U . . .
C18 C 0.23569(16) 0.46441(19) 0.32675(16) 0.0276(7) Uani 1 1 d . . . . .
H18 H 0.186133 0.464766 0.334992 0.033 Uiso 1 1 calc R U . . .
C19 C 0.26466(18) 0.5521(2) 0.34985(18) 0.0360(8) Uani 1 1 d . . . . .
H19A H 0.313983 0.549871 0.348984 0.054 Uiso 1 1 calc R U . . .
H19B H 0.250275 0.564643 0.396285 0.054 Uiso 1 1 calc R U . . .
H19C H 0.248297 0.598167 0.319092 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2675(2) 0.3902(2) 0.36864(17) 0.0396(9) Uani 1 1 d . . . . .
H20A H 0.245765 0.334917 0.356083 0.059 Uiso 1 1 calc R U . . .
H20B H 0.261261 0.401399 0.417238 0.059 Uiso 1 1 calc R U . . .
H20C H 0.315742 0.386746 0.359380 0.059 Uiso 1 1 calc R U . . .
C21 C 0.02328(15) 0.3639(2) 0.18518(16) 0.0275(7) Uani 1 1 d . . . . .
H21 H -0.014912 0.327058 0.201041 0.033 Uiso 1 1 calc R U . . .
C22 C -0.00060(17) 0.4588(2) 0.18033(19) 0.0382(8) Uani 1 1 d . . . . .
H22A H -0.009474 0.480989 0.226094 0.057 Uiso 1 1 calc R U . . .
H22B H -0.041997 0.461820 0.152355 0.057 Uiso 1 1 calc R U . . .
H22C H 0.034433 0.494391 0.159451 0.057 Uiso 1 1 calc R U . . .
C23 C 0.04393(16) 0.3321(2) 0.11520(16) 0.0302(7) Uani 1 1 d . . . . .
H23A H 0.084046 0.363938 0.100947 0.045 Uiso 1 1 calc R U . . .
H23B H 0.006991 0.342228 0.082255 0.045 Uiso 1 1 calc R U . . .
H23C H 0.054028 0.269572 0.117330 0.045 Uiso 1 1 calc R U . . .
C24 C 0.04639(16) 0.3288(2) 0.32846(17) 0.0331(7) Uani 1 1 d D . . . .
H24 H 0.022717 0.271959 0.321108 0.040 Uiso 0.646(8) 1 calc R U P A 1
H24A H 0.017170 0.380362 0.337967 0.040 Uiso 0.354(8) 1 calc R U P A 2
C25A C -0.0046(3) 0.3988(4) 0.3456(3) 0.0386(16) Uani 0.646(8) 1 d D . P A 1
H25A H 0.018500 0.455033 0.350806 0.058 Uiso 0.646(8) 1 calc R U P A 1
H25B H -0.026504 0.383796 0.388313 0.058 Uiso 0.646(8) 1 calc R U P A 1
H25C H -0.038567 0.402917 0.308875 0.058 Uiso 0.646(8) 1 calc R U P A 1
C25B C -0.0021(5) 0.2477(6) 0.3319(5) 0.041(3) Uani 0.354(8) 1 d D . P A 2
H25D H -0.032224 0.247285 0.291703 0.062 Uiso 0.354(8) 1 calc R U P A 2
H25E H -0.028994 0.251391 0.373141 0.062 Uiso 0.354(8) 1 calc R U P A 2
H25F H 0.024610 0.194005 0.333039 0.062 Uiso 0.354(8) 1 calc R U P A 2
C26 C 0.0939(2) 0.3220(3) 0.39000(19) 0.0505(10) Uani 1 1 d D . . . .
H26A H 0.129123 0.279064 0.380823 0.076 Uiso 1 1 calc R U . . .
H26B H 0.068506 0.303578 0.429796 0.076 Uiso 1 1 calc R U . . .
H26C H 0.114618 0.378933 0.399028 0.076 Uiso 1 1 calc R U . . .
C31 C 0.26577(16) 0.1868(2) 0.04687(15) 0.0284(7) Uani 1 1 d . . . . .
C32 C 0.27736(16) 0.0958(2) 0.05179(16) 0.0272(7) Uani 1 1 d . . . . .
C33 C 0.34418(16) 0.0793(2) 0.03307(16) 0.0265(7) Uani 1 1 d . . . . .
C34 C 0.37455(16) 0.1598(2) 0.01626(16) 0.0309(7) Uani 1 1 d . . . . .
C35 C 0.32605(19) 0.2260(2) 0.02491(16) 0.0332(8) Uani 1 1 d . . . . .
C36 C 0.1993(2) 0.2319(3) 0.0552(2) 0.0527(11) Uani 1 1 d . . . . .
H36A H 0.176668 0.237821 0.010608 0.079 Uiso 1 1 calc R U . . .
H36B H 0.206850 0.289773 0.074998 0.079 Uiso 1 1 calc R U . . .
H36C H 0.171003 0.197401 0.085407 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2256(2) 0.0258(3) 0.0644(2) 0.0469(10) Uani 1 1 d . . . . .
H37A H 0.185611 0.052013 0.084505 0.070 Uiso 1 1 calc R U . . .
H37B H 0.244709 -0.017814 0.095805 0.070 Uiso 1 1 calc R U . . .
H37C H 0.212957 -0.002302 0.021211 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3721(2) -0.0108(2) 0.0213(2) 0.0461(10) Uani 1 1 d . . . . .
H38A H 0.362754 -0.047839 0.060710 0.069 Uiso 1 1 calc R U . . .
H38B H 0.420942 -0.007170 0.015277 0.069 Uiso 1 1 calc R U . . .
H38C H 0.350860 -0.036064 -0.019620 0.069 Uiso 1 1 calc R U . . .
C39 C 0.4435(2) 0.1709(3) -0.01381(19) 0.0551(11) Uani 1 1 d . . . . .
H39A H 0.473299 0.124139 0.002712 0.083 Uiso 1 1 calc R U . . .
H39B H 0.462253 0.227448 -0.000039 0.083 Uiso 1 1 calc R U . . .
H39C H 0.439706 0.168197 -0.063606 0.083 Uiso 1 1 calc R U . . .
C40 C 0.3328(3) 0.3211(2) 0.0060(2) 0.0618(13) Uani 1 1 d . . . . .
H40A H 0.306358 0.332836 -0.035679 0.093 Uiso 1 1 calc R U . . .
H40B H 0.380333 0.334658 -0.001696 0.093 Uiso 1 1 calc R U . . .
H40C H 0.316220 0.357461 0.043094 0.093 Uiso 1 1 calc R U . . .
C41 C 0.46512(17) 0.0767(2) 0.17917(18) 0.0399(9) Uani 1 1 d . . . . .
C42 C 0.48112(16) 0.1639(2) 0.19531(17) 0.0332(7) Uani 1 1 d . . . . .
C43 C 0.4446(2) 0.1884(2) 0.25045(19) 0.0431(9) Uani 1 1 d . . . . .
C44 C 0.40525(18) 0.1211(3) 0.2699(2) 0.0517(10) Uani 1 1 d . . . . .
C45 C 0.41571(18) 0.0505(2) 0.2265(2) 0.0513(11) Uani 1 1 d . . . . .
C46 C 0.5042(3) 0.0175(5) 0.1336(3) 0.125(3) Uani 1 1 d . . . . .
H46A H 0.474491 -0.028488 0.115776 0.187 Uiso 1 1 calc R U . . .
H46B H 0.541636 -0.008787 0.159625 0.187 Uiso 1 1 calc R U . . .
H46C H 0.522036 0.051327 0.095615 0.187 Uiso 1 1 calc R U . . .
C47 C 0.5387(2) 0.2121(4) 0.1628(3) 0.112(3) Uani 1 1 d . . . . .
H47A H 0.530062 0.216798 0.113629 0.168 Uiso 1 1 calc R U . . .
H47B H 0.580807 0.180204 0.171220 0.168 Uiso 1 1 calc R U . . .
H47C H 0.542444 0.270663 0.182556 0.168 Uiso 1 1 calc R U . . .
C48 C 0.4579(4) 0.2723(3) 0.2910(3) 0.115(3) Uani 1 1 d . . . . .
H48A H 0.472376 0.318416 0.259993 0.173 Uiso 1 1 calc R U . . .
H48B H 0.493296 0.261702 0.325490 0.173 Uiso 1 1 calc R U . . .
H48C H 0.416456 0.290374 0.313319 0.173 Uiso 1 1 calc R U . . .
C49 C 0.3668(3) 0.1189(6) 0.3363(3) 0.147(4) Uani 1 1 d . . . . .
H49A H 0.337778 0.067292 0.336886 0.220 Uiso 1 1 calc R U . . .
H49B H 0.339127 0.171556 0.339765 0.220 Uiso 1 1 calc R U . . .
H49C H 0.398930 0.116536 0.374827 0.220 Uiso 1 1 calc R U . . .
C50 C 0.3865(3) -0.0398(3) 0.2332(5) 0.147(4) Uani 1 1 d . . . . .
H50A H 0.395421 -0.073345 0.191873 0.221 Uiso 1 1 calc R U . . .
H50B H 0.337757 -0.035688 0.239475 0.221 Uiso 1 1 calc R U . . .
H50C H 0.407405 -0.069142 0.272651 0.221 Uiso 1 1 calc R U . . .
C61 C 0.17038(14) 0.91704(19) 0.41753(16) 0.0243(6) Uani 1 1 d . . . . .
C62 C 0.18546(16) 0.9967(2) 0.38678(17) 0.0297(7) Uani 1 1 d . . . . .
H62 H 0.218061 0.997357 0.352033 0.036 Uiso 1 1 calc R U . . .
C63 C 0.15510(17) 1.0750(2) 0.40452(18) 0.0345(8) Uani 1 1 d . . . . .
H63 H 0.167038 1.127482 0.382075 0.041 Uiso 1 1 calc R U . . .
C64 C 0.10751(17) 1.0762(2) 0.45493(18) 0.0368(8) Uani 1 1 d . . . . .
H64 H 0.086642 1.129319 0.467674 0.044 Uiso 1 1 calc R U . . .
C65 C 0.09080(16) 0.9991(2) 0.48640(17) 0.0326(7) Uani 1 1 d . . . . .
H65 H 0.058185 0.999182 0.521131 0.039 Uiso 1 1 calc R U . . .
C66 C 0.12127(15) 0.9210(2) 0.46780(16) 0.0285(7) Uani 1 1 d . . . . .
H66 H 0.108333 0.868675 0.489901 0.034 Uiso 1 1 calc R U . . .
C67 C 0.28361(15) 0.8285(2) 0.44426(16) 0.0273(7) Uani 1 1 d . . . . .
C68 C 0.31784(17) 0.9062(2) 0.45921(18) 0.0351(8) Uani 1 1 d . . . . .
H68 H 0.298328 0.959524 0.444153 0.042 Uiso 1 1 calc R U . . .
C69 C 0.37890(18) 0.9091(2) 0.4949(2) 0.0410(9) Uani 1 1 d . . . . .
H69 H 0.400477 0.963540 0.503131 0.049 Uiso 1 1 calc R U . . .
C70 C 0.40829(17) 0.8330(2) 0.51861(19) 0.0415(9) Uani 1 1 d . . . . .
H70 H 0.449654 0.834471 0.543807 0.050 Uiso 1 1 calc R U . . .
C71 C 0.37654(18) 0.7547(2) 0.5050(2) 0.0418(9) Uani 1 1 d . . . . .
H71 H 0.396133 0.701730 0.520771 0.050 Uiso 1 1 calc R U . . .
C72 C 0.31575(17) 0.7533(2) 0.46824(19) 0.0364(8) Uani 1 1 d . . . . .
H72 H 0.295219 0.698437 0.459036 0.044 Uiso 1 1 calc R U . . .
C73 C 0.16492(15) 0.74270(19) 0.41788(16) 0.0258(7) Uani 1 1 d . . . . .
C74 C 0.15919(18) 0.7113(2) 0.48449(18) 0.0374(8) Uani 1 1 d . . . . .
H74 H 0.185438 0.737919 0.519726 0.045 Uiso 1 1 calc R U . . .
C75 C 0.1169(2) 0.6430(2) 0.5012(2) 0.0450(9) Uani 1 1 d . . . . .
H75 H 0.114879 0.624004 0.547198 0.054 Uiso 1 1 calc R U . . .
C76 C 0.07768(19) 0.6023(2) 0.4518(2) 0.0438(9) Uani 1 1 d . . . . .
H76 H 0.048812 0.555298 0.463107 0.053 Uiso 1 1 calc R U . . .
C77 C 0.08145(18) 0.6316(2) 0.38543(19) 0.0387(8) Uani 1 1 d . . . . .
H77 H 0.054652 0.604871 0.350658 0.046 Uiso 1 1 calc R U . . .
C78 C 0.12411(16) 0.6998(2) 0.36929(17) 0.0296(7) Uani 1 1 d . . . . .
H78 H 0.125759 0.718391 0.323191 0.036 Uiso 1 1 calc R U . . .
C79 C 0.22913(15) 0.82352(18) 0.31763(16) 0.0245(6) Uani 1 1 d . . . . .
C80 C 0.28781(15) 0.78546(19) 0.29291(17) 0.0273(7) Uani 1 1 d . . . . .
H80 H 0.320738 0.764998 0.324876 0.033 Uiso 1 1 calc R U . . .
C81 C 0.30036(17) 0.7761(2) 0.22407(18) 0.0326(8) Uani 1 1 d . . . . .
H81 H 0.341139 0.749743 0.210085 0.039 Uiso 1 1 calc R U . . .
C82 C 0.25384(18) 0.8048(2) 0.17562(17) 0.0336(8) Uani 1 1 d . . . . .
H82 H 0.261838 0.797989 0.128389 0.040 Uiso 1 1 calc R U . . .
C83 C 0.19548(17) 0.8438(2) 0.19774(17) 0.0333(7) Uani 1 1 d . . . . .
H83 H 0.163119 0.864605 0.165336 0.040 Uiso 1 1 calc R U . . .
C84 C 0.18361(16) 0.85277(19) 0.26659(16) 0.0274(7) Uani 1 1 d . . . . .
H84 H 0.142947 0.879874 0.280036 0.033 Uiso 1 1 calc R U . . .
B B 0.21208(17) 0.8276(2) 0.39919(18) 0.0252(7) Uani 1 1 d . . . . .
H14 H 0.2870(15) 0.1659(19) 0.2430(15) 0.018(7) Uiso 1 1 d . . . . .


_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
Y C2 2.471(3) . ?
Y C14 2.871(3) . ?
Y C31 2.647(3) . ?
Y C32 2.637(3) . ?
Y C33 2.620(3) . ?
Y C34 2.620(3) . ?
Y C35 2.633(3) . ?
Y C41 2.643(3) . ?
Y C42 2.656(3) . ?
Y C43 2.685(3) . ?
Y C44 2.670(4) . ?
Y C45 2.629(3) . ?
Y H14 2.33(3) . ?
P1 C1 1.825(3) . ?
P1 C8 1.794(3) . ?
P1 C15 1.858(3) . ?
P1 C18 1.835(3) . ?
P2 C10 1.836(3) . ?
P2 C21 1.868(3) . ?
P2 C24 1.867(3) . ?
C1 C2 1.371(4) . ?
C1 C9 1.481(4) . ?
C2 C3 1.479(4) . ?
C3 C4 1.394(4) . ?
C3 C8 1.404(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(4) . ?
C9 C10 1.417(4) . ?
C9 C14 1.419(4) . ?
C10 C11 1.398(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(4) . ?
C14 H14 0.99(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.528(4) . ?
C15 C17 1.525(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.528(4) . ?
C18 C20 1.533(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.534(4) . ?
C21 C23 1.522(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 H24A 1.0000 . ?
C24 C25A 1.518(6) . ?
C24 C25B 1.576(8) . ?
C24 C26 1.521(5) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.416(4) . ?
C31 C35 1.414(5) . ?
C31 C36 1.501(5) . ?
C32 C33 1.407(4) . ?
C32 C37 1.510(4) . ?
C33 C34 1.416(4) . ?
C33 C38 1.509(4) . ?
C34 C35 1.412(5) . ?
C34 C39 1.511(5) . ?
C35 C40 1.512(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.409(5) . ?
C41 C45 1.423(6) . ?
C41 C46 1.501(5) . ?
C42 C43 1.368(5) . ?
C42 C47 1.513(5) . ?
C43 C44 1.354(6) . ?
C43 C48 1.532(6) . ?
C44 C45 1.395(6) . ?
C44 C49 1.524(6) . ?
C45 C50 1.509(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C61 C62 1.398(4) . ?
C61 C66 1.403(4) . ?
C61 B 1.646(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.400(5) . ?
C67 C72 1.396(4) . ?
C67 B 1.657(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.401(5) . ?
C73 C78 1.402(4) . ?
C73 B 1.649(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.386(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.399(4) . ?
C79 C84 1.409(4) . ?
C79 B 1.645(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.387(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(5) . ?
C84 H84 0.9500 . ?

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 Y C14 63.17(9) . . ?
C2 Y C31 85.64(9) . . ?
C2 Y C32 114.43(10) . . ?
C2 Y C33 134.86(9) . . ?
C2 Y C34 113.19(10) . . ?
C2 Y C35 84.94(10) . . ?
C2 Y C41 130.32(10) . . ?
C2 Y C42 101.01(10) . . ?
C2 Y C43 81.39(10) . . ?
C2 Y C44 93.45(12) . . ?
C2 Y C45 123.98(13) . . ?
C2 Y H14 64.2(7) . . ?
C14 Y H14 18.5(7) . . ?
C31 Y C14 83.80(9) . . ?
C31 Y C42 151.11(10) . . ?
C31 Y C43 165.72(10) . . ?
C31 Y C44 159.25(11) . . ?
C31 Y H14 102.3(8) . . ?
C32 Y C14 87.23(9) . . ?
C32 Y C31 31.09(10) . . ?
C32 Y C41 115.05(10) . . ?
C32 Y C42 141.14(11) . . ?
C32 Y C43 163.15(10) . . ?
C32 Y C44 137.62(13) . . ?
C32 Y H14 103.6(7) . . ?
C33 Y C14 116.78(9) . . ?
C33 Y C31 51.47(9) . . ?
C33 Y C32 31.04(9) . . ?
C33 Y C34 31.36(10) . . ?
C33 Y C35 51.55(10) . . ?
C33 Y C41 89.42(10) . . ?
C33 Y C42 110.82(11) . . ?
C33 Y C43 138.73(10) . . ?
C33 Y C44 131.56(12) . . ?
C33 Y C45 101.06(13) . . ?
C33 Y H14 130.7(7) . . ?
C34 Y C14 134.76(9) . . ?
C34 Y C31 51.55(10) . . ?
C34 Y C32 51.54(10) . . ?
C34 Y C35 31.17(10) . . ?
C34 Y C41 94.13(11) . . ?
C34 Y C42 100.82(10) . . ?
C34 Y C43 129.41(12) . . ?
C34 Y C44 144.61(11) . . ?
C34 Y C45 118.66(14) . . ?
C34 Y H14 153.1(8) . . ?
C35 Y C14 110.84(10) . . ?
C35 Y C31 31.07(10) . . ?
C35 Y C32 51.37(10) . . ?
C35 Y C41 123.94(12) . . ?
C35 Y C42 120.81(11) . . ?
C35 Y C43 140.50(12) . . ?
C35 Y C44 169.51(12) . . ?
C35 Y H14 128.2(8) . . ?
C41 Y C14 123.36(11) . . ?
C41 Y C31 140.73(10) . . ?
C41 Y C42 30.84(11) . . ?
C41 Y C43 50.07(10) . . ?
C41 Y C44 50.49(11) . . ?
C41 Y H14 107.6(7) . . ?
C42 Y C14 124.40(10) . . ?
C42 Y C43 29.68(11) . . ?
C42 Y C44 49.29(11) . . ?
C42 Y H14 105.9(8) . . ?
C43 Y C14 95.57(11) . . ?
C43 Y H14 77.4(8) . . ?
C44 Y C14 77.36(10) . . ?
C44 Y C43 29.29(13) . . ?
C44 Y H14 59.3(8) . . ?
C45 Y C14 92.39(12) . . ?
C45 Y C31 144.39(11) . . ?
C45 Y C32 113.55(11) . . ?
C45 Y C35 149.66(14) . . ?
C45 Y C41 31.32(13) . . ?
C45 Y C42 50.69(10) . . ?
C45 Y C43 49.83(11) . . ?
C45 Y C44 30.53(14) . . ?
C45 Y H14 78.0(7) . . ?
C1 P1 C15 114.49(13) . . ?
C1 P1 C18 113.90(13) . . ?
C8 P1 C1 93.39(13) . . ?
C8 P1 C15 105.11(14) . . ?
C8 P1 C18 110.17(15) . . ?
C18 P1 C15 116.69(14) . . ?
C10 P2 C21 104.64(14) . . ?
C10 P2 C24 101.14(14) . . ?
C24 P2 C21 101.46(15) . . ?
C2 C1 P1 109.6(2) . . ?
C2 C1 C9 120.7(2) . . ?
C9 C1 P1 129.7(2) . . ?
C1 C2 Y 124.21(19) . . ?
C1 C2 C3 112.7(2) . . ?
C3 C2 Y 123.05(19) . . ?
C4 C3 C2 125.6(3) . . ?
C4 C3 C8 118.1(3) . . ?
C8 C3 C2 116.3(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C3 C8 P1 107.0(2) . . ?
C7 C8 P1 130.6(2) . . ?
C7 C8 C3 121.6(3) . . ?
C10 C9 C1 128.9(2) . . ?
C10 C9 C14 116.1(3) . . ?
C14 C9 C1 114.8(2) . . ?
C9 C10 P2 121.0(2) . . ?
C11 C10 P2 120.2(2) . . ?
C11 C10 C9 118.7(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
Y C14 H14 48.1(17) . . ?
C9 C14 Y 109.43(18) . . ?
C9 C14 H14 117.9(17) . . ?
C13 C14 Y 112.7(2) . . ?
C13 C14 C9 123.3(3) . . ?
C13 C14 H14 118.3(17) . . ?
P1 C15 H15 106.8 . . ?
C16 C15 P1 112.9(2) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 P1 111.2(2) . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 111.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 108.2 . . ?
C19 C18 P1 113.4(2) . . ?
C19 C18 H18 108.2 . . ?
C19 C18 C20 110.3(3) . . ?
C20 C18 P1 108.5(2) . . ?
C20 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 108.7 . . ?
C22 C21 P2 107.8(2) . . ?
C22 C21 H21 108.7 . . ?
C23 C21 P2 113.3(2) . . ?
C23 C21 H21 108.7 . . ?
C23 C21 C22 109.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 109.6 . . ?
P2 C24 H24A 105.0 . . ?
C25A C24 P2 110.7(3) . . ?
C25A C24 H24 109.6 . . ?
C25A C24 C26 106.1(3) . . ?
C25B C24 P2 123.0(4) . . ?
C25B C24 H24A 105.0 . . ?
C26 C24 P2 111.1(2) . . ?
C26 C24 H24 109.6 . . ?
C26 C24 H24A 105.0 . . ?
C26 C24 C25B 106.3(5) . . ?
C24 C25A H25A 109.5 . . ?
C24 C25A H25B 109.5 . . ?
C24 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C31 Y 74.06(17) . . ?
C32 C31 C36 126.0(3) . . ?
C35 C31 Y 73.91(18) . . ?
C35 C31 C32 107.6(3) . . ?
C35 C31 C36 126.0(3) . . ?
C36 C31 Y 123.3(2) . . ?
C31 C32 Y 74.85(18) . . ?
C31 C32 C37 127.0(3) . . ?
C33 C32 Y 73.80(17) . . ?
C33 C32 C31 108.2(3) . . ?
C33 C32 C37 124.2(3) . . ?
C37 C32 Y 124.2(2) . . ?
C32 C33 Y 75.16(17) . . ?
C32 C33 C34 108.1(3) . . ?
C32 C33 C38 123.9(3) . . ?
C34 C33 Y 74.34(17) . . ?
C34 C33 C38 127.1(3) . . ?
C38 C33 Y 124.9(2) . . ?
C33 C34 Y 74.30(18) . . ?
C33 C34 C39 125.6(3) . . ?
C35 C34 Y 74.91(18) . . ?
C35 C34 C33 107.7(3) . . ?
C35 C34 C39 126.3(3) . . ?
C39 C34 Y 122.4(2) . . ?
C31 C35 Y 75.02(18) . . ?
C31 C35 C40 124.4(4) . . ?
C34 C35 Y 73.92(18) . . ?
C34 C35 C31 108.3(3) . . ?
C34 C35 C40 126.9(4) . . ?
C40 C35 Y 122.9(2) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 Y 75.07(18) . . ?
C42 C41 C45 106.0(3) . . ?
C42 C41 C46 126.2(5) . . ?
C45 C41 Y 73.77(18) . . ?
C45 C41 C46 126.2(5) . . ?
C46 C41 Y 127.5(3) . . ?
C41 C42 Y 74.09(18) . . ?
C41 C42 C47 122.5(4) . . ?
C43 C42 Y 76.3(2) . . ?
C43 C42 C41 108.6(3) . . ?
C43 C42 C47 128.0(4) . . ?
C47 C42 Y 124.1(2) . . ?
C42 C43 Y 73.98(19) . . ?
C42 C43 C48 123.6(5) . . ?
C44 C43 Y 74.7(2) . . ?
C44 C43 C42 109.3(3) . . ?
C44 C43 C48 126.0(5) . . ?
C48 C43 Y 127.0(2) . . ?
C43 C44 Y 76.0(2) . . ?
C43 C44 C45 109.0(3) . . ?
C43 C44 C49 124.0(6) . . ?
C45 C44 Y 73.1(2) . . ?
C45 C44 C49 126.0(6) . . ?
C49 C44 Y 126.1(3) . . ?
C41 C45 Y 74.9(2) . . ?
C41 C45 C50 126.0(5) . . ?
C44 C45 Y 76.4(2) . . ?
C44 C45 C41 107.0(3) . . ?
C44 C45 C50 126.7(5) . . ?
C50 C45 Y 119.8(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C62 C61 C66 115.1(3) . . ?
C62 C61 B 121.4(3) . . ?
C66 C61 B 123.3(3) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 C61 123.3(3) . . ?
C63 C62 H62 118.4 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 119.0(3) . . ?
C65 C64 H64 120.5 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 118.9 . . ?
C65 C66 C61 122.2(3) . . ?
C65 C66 H66 118.9 . . ?
C68 C67 B 121.7(3) . . ?
C72 C67 C68 114.6(3) . . ?
C72 C67 B 123.6(3) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 C67 123.3(3) . . ?
C69 C68 H68 118.4 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.6 . . ?
C71 C70 C69 118.9(3) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.1(3) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 H72 118.4 . . ?
C71 C72 C67 123.1(3) . . ?
C71 C72 H72 118.4 . . ?
C74 C73 C78 114.6(3) . . ?
C74 C73 B 122.5(3) . . ?
C78 C73 B 122.8(3) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 C73 122.9(3) . . ?
C75 C74 H74 118.6 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.7(3) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.8 . . ?
C75 C76 C77 118.4(3) . . ?
C77 C76 H76 120.8 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.4(3) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 H78 118.5 . . ?
C77 C78 C73 123.0(3) . . ?
C77 C78 H78 118.5 . . ?
C80 C79 C84 114.4(3) . . ?
C80 C79 B 122.9(3) . . ?
C84 C79 B 122.6(3) . . ?
C79 C80 H80 118.3 . . ?
C81 C80 C79 123.3(3) . . ?
C81 C80 H80 118.3 . . ?
C80 C81 H81 119.8 . . ?
C82 C81 C80 120.4(3) . . ?
C82 C81 H81 119.8 . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.3(3) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 H83 119.6 . . ?
C82 C83 C84 120.7(3) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 H84 118.5 . . ?
C83 C84 C79 122.9(3) . . ?
C83 C84 H84 118.5 . . ?
C61 B C67 107.8(2) . . ?
C61 B C73 108.6(2) . . ?
C73 B C67 111.8(3) . . ?
C79 B C61 111.1(2) . . ?
C79 B C67 109.2(2) . . ?
C79 B C73 108.4(2) . . ?

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
Y C2 C3 C4 7.4(4) . . . . ?
Y C2 C3 C8 -173.7(2) . . . . ?
Y C31 C32 C33 -66.8(2) . . . . ?
Y C31 C32 C37 121.6(3) . . . . ?
Y C31 C35 C34 67.0(2) . . . . ?
Y C31 C35 C40 -119.9(3) . . . . ?
Y C32 C33 C34 -67.6(2) . . . . ?
Y C32 C33 C38 122.4(3) . . . . ?
Y C33 C34 C35 -68.0(2) . . . . ?
Y C33 C34 C39 118.8(3) . . . . ?
Y C34 C35 C31 -67.7(2) . . . . ?
Y C34 C35 C40 119.4(3) . . . . ?
Y C41 C42 C43 69.2(2) . . . . ?
Y C41 C42 C47 -120.6(3) . . . . ?
Y C41 C45 C44 -70.2(2) . . . . ?
Y C41 C45 C50 116.2(4) . . . . ?
Y C42 C43 C44 67.0(3) . . . . ?
Y C42 C43 C48 -124.1(3) . . . . ?
Y C43 C44 C45 66.2(3) . . . . ?
Y C43 C44 C49 -124.4(4) . . . . ?
Y C44 C45 C41 69.2(2) . . . . ?
Y C44 C45 C50 -117.2(4) . . . . ?
P1 C1 C2 Y -178.91(13) . . . . ?
P1 C1 C2 C3 2.6(3) . . . . ?
P1 C1 C9 C10 27.9(5) . . . . ?
P1 C1 C9 C14 -156.8(2) . . . . ?
P2 C10 C11 C12 -171.7(3) . . . . ?
C1 P1 C8 C3 9.2(2) . . . . ?
C1 P1 C8 C7 178.7(3) . . . . ?
C1 P1 C15 C16 155.7(2) . . . . ?
C1 P1 C15 C17 -77.7(3) . . . . ?
C1 P1 C18 C19 150.0(2) . . . . ?
C1 P1 C18 C20 27.2(3) . . . . ?
C1 C2 C3 C4 -174.1(3) . . . . ?
C1 C2 C3 C8 4.8(4) . . . . ?
C1 C9 C10 P2 -20.3(4) . . . . ?
C1 C9 C10 C11 164.3(3) . . . . ?
C1 C9 C14 Y -29.7(3) . . . . ?
C1 C9 C14 C13 -165.9(3) . . . . ?
C2 C1 C9 C10 -153.4(3) . . . . ?
C2 C1 C9 C14 21.9(4) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
C2 C3 C8 P1 -9.7(3) . . . . ?
C2 C3 C8 C7 179.7(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C3 C8 P1 169.3(2) . . . . ?
C4 C3 C8 C7 -1.3(4) . . . . ?
C4 C5 C6 C7 -1.3(5) . . . . ?
C5 C6 C7 C8 2.2(5) . . . . ?
C6 C7 C8 P1 -169.1(3) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C8 P1 C1 C2 -6.9(2) . . . . ?
C8 P1 C1 C9 171.9(3) . . . . ?
C8 P1 C15 C16 -103.3(3) . . . . ?
C8 P1 C15 C17 23.3(3) . . . . ?
C8 P1 C18 C19 46.6(3) . . . . ?
C8 P1 C18 C20 -76.2(3) . . . . ?
C8 C3 C4 C5 2.3(4) . . . . ?
C9 C1 C2 Y 2.2(4) . . . . ?
C9 C1 C2 C3 -176.3(2) . . . . ?
C9 C10 C11 C12 3.7(5) . . . . ?
C10 P2 C21 C22 -161.1(2) . . . . ?
C10 P2 C21 C23 -39.5(3) . . . . ?
C10 P2 C24 C25A -169.3(3) . . . . ?
C10 P2 C24 C25B -54.4(5) . . . . ?
C10 P2 C24 C26 73.2(3) . . . . ?
C10 C9 C14 Y 146.1(2) . . . . ?
C10 C9 C14 C13 10.0(4) . . . . ?
C10 C11 C12 C13 5.4(5) . . . . ?
C11 C12 C13 C14 -6.6(5) . . . . ?
C12 C13 C14 Y -136.1(3) . . . . ?
C12 C13 C14 C9 -1.2(5) . . . . ?
C14 C9 C10 P2 164.5(2) . . . . ?
C14 C9 C10 C11 -10.9(4) . . . . ?
C15 P1 C1 C2 101.4(2) . . . . ?
C15 P1 C1 C9 -79.8(3) . . . . ?
C15 P1 C8 C3 -107.3(2) . . . . ?
C15 P1 C8 C7 62.2(3) . . . . ?
C15 P1 C18 C19 -73.1(3) . . . . ?
C15 P1 C18 C20 164.1(2) . . . . ?
C18 P1 C1 C2 -120.7(2) . . . . ?
C18 P1 C1 C9 58.1(3) . . . . ?
C18 P1 C8 C3 126.2(2) . . . . ?
C18 P1 C8 C7 -64.3(3) . . . . ?
C18 P1 C15 C16 19.0(3) . . . . ?
C18 P1 C15 C17 145.7(2) . . . . ?
C21 P2 C10 C9 132.4(2) . . . . ?
C21 P2 C10 C11 -52.2(3) . . . . ?
C21 P2 C24 C25A -61.6(3) . . . . ?
C21 P2 C24 C25B 53.3(5) . . . . ?
C21 P2 C24 C26 -179.2(3) . . . . ?
C24 P2 C10 C9 -122.4(2) . . . . ?
C24 P2 C10 C11 52.9(3) . . . . ?
C24 P2 C21 C22 94.1(2) . . . . ?
C24 P2 C21 C23 -144.4(2) . . . . ?
C31 C32 C33 Y 67.5(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C31 C32 C33 C38 -170.1(3) . . . . ?
C32 C31 C35 Y -67.0(2) . . . . ?
C32 C31 C35 C34 0.1(4) . . . . ?
C32 C31 C35 C40 173.1(3) . . . . ?
C32 C33 C34 Y 68.2(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C32 C33 C34 C39 -173.0(3) . . . . ?
C33 C34 C35 Y 67.6(2) . . . . ?
C33 C34 C35 C31 -0.1(4) . . . . ?
C33 C34 C35 C40 -173.0(3) . . . . ?
C35 C31 C32 Y 66.9(2) . . . . ?
C35 C31 C32 C33 0.0(4) . . . . ?
C35 C31 C32 C37 -171.5(3) . . . . ?
C36 C31 C32 Y -119.9(3) . . . . ?
C36 C31 C32 C33 173.3(3) . . . . ?
C36 C31 C32 C37 1.7(5) . . . . ?
C36 C31 C35 Y 119.8(3) . . . . ?
C36 C31 C35 C34 -173.2(3) . . . . ?
C36 C31 C35 C40 -0.1(5) . . . . ?
C37 C32 C33 Y -120.6(3) . . . . ?
C37 C32 C33 C34 171.7(3) . . . . ?
C37 C32 C33 C38 1.8(5) . . . . ?
C38 C33 C34 Y -122.3(3) . . . . ?
C38 C33 C34 C35 169.7(3) . . . . ?
C38 C33 C34 C39 -3.4(5) . . . . ?
C39 C34 C35 Y -119.3(3) . . . . ?
C39 C34 C35 C31 172.9(3) . . . . ?
C39 C34 C35 C40 0.1(5) . . . . ?
C41 C42 C43 Y -67.7(2) . . . . ?
C41 C42 C43 C44 -0.7(4) . . . . ?
C41 C42 C43 C48 168.2(3) . . . . ?
C42 C41 C45 Y 68.7(2) . . . . ?
C42 C41 C45 C44 -1.5(4) . . . . ?
C42 C41 C45 C50 -175.1(4) . . . . ?
C42 C43 C44 Y -66.5(2) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C42 C43 C44 C49 169.1(3) . . . . ?
C43 C44 C45 Y -68.1(3) . . . . ?
C43 C44 C45 C41 1.1(4) . . . . ?
C43 C44 C45 C50 174.6(4) . . . . ?
C45 C41 C42 Y -67.8(2) . . . . ?
C45 C41 C42 C43 1.4(4) . . . . ?
C45 C41 C42 C47 171.6(3) . . . . ?
C46 C41 C42 Y 125.9(4) . . . . ?
C46 C41 C42 C43 -164.9(4) . . . . ?
C46 C41 C42 C47 5.2(6) . . . . ?
C46 C41 C45 Y -125.0(4) . . . . ?
C46 C41 C45 C44 164.8(4) . . . . ?
C46 C41 C45 C50 -8.8(6) . . . . ?
C47 C42 C43 Y 122.8(4) . . . . ?
C47 C42 C43 C44 -170.2(4) . . . . ?
C47 C42 C43 C48 -1.3(6) . . . . ?
C48 C43 C44 Y 124.9(4) . . . . ?
C48 C43 C44 C45 -168.8(4) . . . . ?
C48 C43 C44 C49 0.6(6) . . . . ?
C49 C44 C45 Y 122.8(4) . . . . ?
C49 C44 C45 C41 -168.0(4) . . . . ?
C49 C44 C45 C50 5.5(6) . . . . ?
C61 C62 C63 C64 0.1(5) . . . . ?
C62 C61 C66 C65 -1.1(4) . . . . ?
C62 C61 B C67 81.2(3) . . . . ?
C62 C61 B C73 -157.5(3) . . . . ?
C62 C61 B C79 -38.4(4) . . . . ?
C62 C63 C64 C65 -0.4(5) . . . . ?
C63 C64 C65 C66 -0.1(5) . . . . ?
C64 C65 C66 C61 0.9(5) . . . . ?
C66 C61 C62 C63 0.7(5) . . . . ?
C66 C61 B C67 -94.0(3) . . . . ?
C66 C61 B C73 27.3(4) . . . . ?
C66 C61 B C79 146.4(3) . . . . ?
C67 C68 C69 C70 -1.0(6) . . . . ?
C68 C67 C72 C71 0.9(5) . . . . ?
C68 C67 B C61 -34.0(4) . . . . ?
C68 C67 B C73 -153.3(3) . . . . ?
C68 C67 B C79 86.8(4) . . . . ?
C68 C69 C70 C71 1.1(6) . . . . ?
C69 C70 C71 C72 -0.2(6) . . . . ?
C70 C71 C72 C67 -0.8(6) . . . . ?
C72 C67 C68 C69 0.0(5) . . . . ?
C72 C67 B C61 148.3(3) . . . . ?
C72 C67 B C73 29.0(4) . . . . ?
C72 C67 B C79 -90.9(4) . . . . ?
C73 C74 C75 C76 -0.1(6) . . . . ?
C74 C73 C78 C77 -0.1(5) . . . . ?
C74 C73 B C61 -79.9(3) . . . . ?
C74 C73 B C67 38.9(4) . . . . ?
C74 C73 B C79 159.3(3) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C75 C76 C77 C78 0.5(6) . . . . ?
C76 C77 C78 C73 -0.3(5) . . . . ?
C78 C73 C74 C75 0.3(5) . . . . ?
C78 C73 B C61 95.8(3) . . . . ?
C78 C73 B C67 -145.4(3) . . . . ?
C78 C73 B C79 -24.9(4) . . . . ?
C79 C80 C81 C82 -0.1(5) . . . . ?
C80 C79 C84 C83 0.7(4) . . . . ?
C80 C79 B C61 146.7(3) . . . . ?
C80 C79 B C67 28.0(4) . . . . ?
C80 C79 B C73 -94.1(3) . . . . ?
C80 C81 C82 C83 0.8(5) . . . . ?
C81 C82 C83 C84 -0.7(5) . . . . ?
C82 C83 C84 C79 0.0(5) . . . . ?
C84 C79 C80 C81 -0.7(4) . . . . ?
C84 C79 B C61 -37.8(4) . . . . ?
C84 C79 B C67 -156.5(3) . . . . ?
C84 C79 B C73 81.4(3) . . . . ?
B C61 C62 C63 -174.9(3) . . . . ?
B C61 C66 C65 174.4(3) . . . . ?
B C67 C68 C69 -177.9(3) . . . . ?
B C67 C72 C71 178.8(3) . . . . ?
B C73 C74 C75 176.4(3) . . . . ?
B C73 C78 C77 -176.2(3) . . . . ?
B C79 C80 C81 175.2(3) . . . . ?
B C79 C84 C83 -175.2(3) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_cell_oxdiff_length_a            19.8477(4)
_cell_oxdiff_length_b            15.33707(19)
_cell_oxdiff_length_c            19.6354(4)
_cell_oxdiff_angle_alpha         90.0017(13)
_cell_oxdiff_angle_beta          91.2223(16)
_cell_oxdiff_angle_gamma         89.9933(12)
_cell_oxdiff_volume              5975.76(19)
_cell_oxdiff_measurement_reflns_used 40143
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_jb71_sq
_database_code_depnum_ccdc_archive 'CCDC 2036105'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-04-16

_audit_block_code                ba_jb71
_audit_block_refno               3079
_audit_block_usercomment         'jb_js_10, irregular, yellow'

_audit_creation_method           
;
encif (version 1.121)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.07.31 svn.rc2a7746 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C39 H57 Cl2 F6 P2 Ru Sb'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         995.50
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_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                   14.68263(18)
_cell_length_b                   10.27641(16)
_cell_length_c                   28.8561(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.9221(12)
_cell_angle_gamma                90
_cell_volume                     4337.89(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31957
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.4970
_cell_measurement_theta_min      2.5350
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -14 -1 0.0444
-17 7 16 0.0311
-20 0 13 0.0201
1 0 40 0.0337
-1 0 -40 0.0337
7 -1 37 0.0444
-7 0 -37 0.0377
3 14 1 0.0444
20 0 -10 0.0361
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            135520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.800
_diffrn_reflns_theta_min         2.422
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -27.00   0.50   17.50    --    4.00 129.00 173.51   58
  2  ω     -5.00  24.00   0.50   17.50    --   28.00  82.00 138.59   58
  3  ω    -36.00  41.00   0.50   17.50    --   32.59 -57.00-180.00  154
  4  ω     15.00 101.00   0.50   17.50    --   32.59  57.00-150.00  172
  5  ω    -14.00  72.00   0.50   17.50    --   32.59 -99.00 150.00  172
  6  ω    -36.00  32.00   0.50   17.50    --   32.59 -57.00  60.00  136
  7  ω     12.00  38.00   0.50   17.50    --   32.59  57.00  60.00   52
  8  ω     39.00  73.00   0.50   17.50    --   32.59 -99.00  30.00   68
  9  ω    -19.00  53.00   0.50   17.50    --   32.59 -57.00 -30.00  144
 10  ω      3.00 103.00   0.50   17.50    --   32.59  77.00 -90.00  200
 11  ω     54.00 104.00   0.50   17.50    --   32.59  38.00 120.00  100
 12  ω      4.00  45.00   0.50   17.50    --   32.59  77.00 120.00   82
 13  ω     71.00 103.00   0.50   17.50    --   32.59  77.00 120.00   64
 14  ω    -18.00  74.00   0.50   17.50    --   32.59 -99.00 -90.00  184
 15  ω    -11.00  24.00   0.50   17.50    --   32.59 -99.00 -30.00   70
 16  ω      4.00 103.00   0.50   17.50    --   32.59  77.00  30.00  198
 17  ω      7.00  40.00   0.50   17.50    --   32.59  77.00-180.00   66
 18  ω     72.00  98.00   0.50   17.50    --   32.59  77.00-180.00   52
 19  ω     68.00 103.00   0.50   17.50    --   32.59  77.00 -46.83   70
 20  ω      7.00  38.00   0.50   17.50    --   32.59  38.00  30.00   62
 21  ω      8.00  39.00   0.50   17.50    --   32.59  77.00 -46.83   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420683000
_diffrn_orient_matrix_UB_12      -0.0205328000
_diffrn_orient_matrix_UB_13      -0.0079363000
_diffrn_orient_matrix_UB_21      0.0139877000
_diffrn_orient_matrix_UB_22      0.0658407000
_diffrn_orient_matrix_UB_23      -0.0014924000
_diffrn_orient_matrix_UB_31      0.0196047000
_diffrn_orient_matrix_UB_32      -0.0028050000
_diffrn_orient_matrix_UB_33      0.0233182000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13473
_reflns_number_total             18168
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         18168
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+1.3011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb-F1 \\sim Sb-F2 \\sim Sb-F3 \\sim Sb-F4 \\sim Sb-F5 \\sim Sb-F6
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F6-F5 \\sim F6-F4 \\sim F6-F3
\\sim F6-F2
 with sigma of 0.02
 F2-F3 \\sim F2-F5 \\sim F3-F4 \\sim F4-F5
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24), C33(H33)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Sb Sb 0.28064(2) 0.28699(2) 0.45612(2) 0.02852(4) Uani 1 1 d D . . . .
Ru Ru 0.88267(2) 0.25858(2) 0.31989(2) 0.01592(3) Uani 1 1 d . . . . .
Cl1 Cl 0.82950(3) 0.07720(5) 0.27211(2) 0.02468(10) Uani 1 1 d . . . . .
P1 P 0.64144(3) 0.31236(5) 0.41221(2) 0.02070(10) Uani 1 1 d . . . . .
P2 P 0.91931(3) 0.11249(5) 0.37947(2) 0.01811(9) Uani 1 1 d . . . . .
C1 C 0.75759(12) 0.28228(18) 0.40038(7) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.76339(12) 0.26798(18) 0.35294(6) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.67123(13) 0.27093(18) 0.32626(7) 0.0201(4) Uani 1 1 d . . . . .
C4 C 0.65196(13) 0.2592(2) 0.27837(7) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.700403 0.252819 0.258679 0.027 Uiso 1 1 calc R U . . .
C5 C 0.56154(14) 0.2567(2) 0.25938(7) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.549080 0.246144 0.226750 0.033 Uiso 1 1 calc R U . . .
C6 C 0.48961(14) 0.2693(2) 0.28683(8) 0.0309(5) Uani 1 1 d . . . . .
H6 H 0.428496 0.266646 0.273071 0.037 Uiso 1 1 calc R U . . .
C7 C 0.50651(14) 0.2860(2) 0.33468(7) 0.0288(4) Uani 1 1 d . . . . .
H7 H 0.457602 0.296563 0.353872 0.035 Uiso 1 1 calc R U . . .
C8 C 0.59686(13) 0.2867(2) 0.35364(7) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.83470(12) 0.28383(18) 0.43674(6) 0.0183(3) Uani 1 1 d . . . . .
C10 C 0.91610(13) 0.21306(18) 0.43129(6) 0.0185(3) Uani 1 1 d . . . . .
C11 C 0.99104(13) 0.23044(19) 0.46371(7) 0.0212(4) Uani 1 1 d . . . . .
H11 H 1.046278 0.185320 0.459692 0.025 Uiso 1 1 calc R U . . .
C12 C 0.98679(14) 0.3124(2) 0.50186(7) 0.0232(4) Uani 1 1 d . . . . .
H12 H 1.039209 0.325152 0.523048 0.028 Uiso 1 1 calc R U . . .
C13 C 0.90562(14) 0.3753(2) 0.50872(7) 0.0243(4) Uani 1 1 d . . . . .
H13 H 0.901136 0.428201 0.535422 0.029 Uiso 1 1 calc R U . . .
C14 C 0.83072(13) 0.3604(2) 0.47628(6) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.775235 0.403682 0.481253 0.026 Uiso 1 1 calc R U . . .
C15 C 0.62001(13) 0.4813(2) 0.42862(7) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.649714 0.494914 0.460757 0.029 Uiso 1 1 calc R U . . .
C16 C 0.66469(15) 0.5750(2) 0.39644(9) 0.0350(5) Uani 1 1 d . . . . .
H16A H 0.730960 0.561038 0.399254 0.053 Uiso 1 1 calc R U . . .
H16B H 0.651495 0.664785 0.405155 0.053 Uiso 1 1 calc R U . . .
H16C H 0.640339 0.559386 0.364235 0.053 Uiso 1 1 calc R U . . .
C17 C 0.51725(14) 0.5079(2) 0.43010(8) 0.0319(5) Uani 1 1 d . . . . .
H17A H 0.485910 0.493619 0.399151 0.048 Uiso 1 1 calc R U . . .
H17B H 0.508178 0.598199 0.439635 0.048 Uiso 1 1 calc R U . . .
H17C H 0.492170 0.448895 0.452452 0.048 Uiso 1 1 calc R U . . .
C18 C 0.58911(14) 0.2035(2) 0.45222(7) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.523842 0.231146 0.452472 0.032 Uiso 1 1 calc R U . . .
C19 C 0.58795(18) 0.0634(2) 0.43474(9) 0.0393(6) Uani 1 1 d . . . . .
H19A H 0.553142 0.058736 0.404256 0.059 Uiso 1 1 calc R U . . .
H19B H 0.559201 0.007388 0.456788 0.059 Uiso 1 1 calc R U . . .
H19C H 0.650762 0.034113 0.431964 0.059 Uiso 1 1 calc R U . . .
C20 C 0.63158(18) 0.2139(2) 0.50235(8) 0.0363(5) Uani 1 1 d . . . . .
H20A H 0.694348 0.180618 0.504230 0.054 Uiso 1 1 calc R U . . .
H20B H 0.595484 0.162419 0.522757 0.054 Uiso 1 1 calc R U . . .
H20C H 0.632124 0.305133 0.512208 0.054 Uiso 1 1 calc R U . . .
C21 C 1.03631(13) 0.04310(19) 0.38229(7) 0.0225(4) Uani 1 1 d . . . . .
H21 H 1.079096 0.118255 0.387921 0.027 Uiso 1 1 calc R U . . .
C22 C 1.05754(15) -0.0162(2) 0.33535(7) 0.0298(4) Uani 1 1 d . . . . .
H22A H 1.027730 -0.101292 0.331392 0.045 Uiso 1 1 calc R U . . .
H22B H 1.123782 -0.026784 0.334826 0.045 Uiso 1 1 calc R U . . .
H22C H 1.034625 0.041695 0.310002 0.045 Uiso 1 1 calc R U . . .
C23 C 1.06188(15) -0.0552(2) 0.42156(8) 0.0295(4) Uani 1 1 d . . . . .
H23A H 1.043787 -0.020503 0.451050 0.044 Uiso 1 1 calc R U . . .
H23B H 1.128056 -0.069962 0.424061 0.044 Uiso 1 1 calc R U . . .
H23C H 1.030058 -0.137608 0.414561 0.044 Uiso 1 1 calc R U . . .
C24 C 0.83596(14) -0.02042(19) 0.38775(7) 0.0240(4) Uani 1 1 d . . . . .
H24 H 0.774474 0.014623 0.376496 0.029 Uiso 1 1 calc R U . . .
C25 C 0.84964(16) -0.1434(2) 0.35922(8) 0.0317(5) Uani 1 1 d . . . . .
H25A H 0.853505 -0.119694 0.326549 0.048 Uiso 1 1 calc R U . . .
H25B H 0.797862 -0.202427 0.361695 0.048 Uiso 1 1 calc R U . . .
H25C H 0.906310 -0.186787 0.371142 0.048 Uiso 1 1 calc R U . . .
C26 C 0.83028(17) -0.0570(2) 0.43925(8) 0.0335(5) Uani 1 1 d . . . . .
H26A H 0.889067 -0.092818 0.451952 0.050 Uiso 1 1 calc R U . . .
H26B H 0.782220 -0.122246 0.441633 0.050 Uiso 1 1 calc R U . . .
H26C H 0.815952 0.020753 0.456885 0.050 Uiso 1 1 calc R U . . .
C27 C 0.94889(13) 0.3337(2) 0.25481(6) 0.0223(4) Uani 1 1 d . . . . .
C28 C 1.01836(13) 0.31212(19) 0.29032(7) 0.0213(4) Uani 1 1 d . . . . .
H28 H 1.0715(16) 0.253(2) 0.2822(8) 0.026 Uiso 1 1 d . U . . .
C29 C 1.01061(13) 0.36591(19) 0.33512(7) 0.0204(4) Uani 1 1 d . . . . .
H29 H 1.0552(15) 0.349(2) 0.3607(8) 0.025 Uiso 1 1 d . U . . .
C30 C 0.93847(13) 0.45192(18) 0.34421(7) 0.0204(4) Uani 1 1 d . . . . .
C31 C 0.86933(13) 0.47254(19) 0.30744(7) 0.0214(4) Uani 1 1 d . . . . .
H31 H 0.8204(15) 0.519(2) 0.3129(8) 0.026 Uiso 1 1 d . U . . .
C32 C 0.87324(13) 0.4141(2) 0.26379(7) 0.0223(4) Uani 1 1 d . . . . .
H32 H 0.8275(16) 0.427(2) 0.2420(8) 0.027 Uiso 1 1 d . U . . .
C33 C 0.95067(17) 0.2755(2) 0.20657(7) 0.0308(5) Uani 1 1 d . . . . .
H33 H 0.888922 0.237616 0.197614 0.037 Uiso 1 1 calc R U . . .
C34 C 1.02089(18) 0.1672(3) 0.20356(8) 0.0405(6) Uani 1 1 d . . . . .
H34A H 1.082431 0.202369 0.211035 0.061 Uiso 1 1 calc R U . . .
H34B H 1.016195 0.131364 0.171966 0.061 Uiso 1 1 calc R U . . .
H34C H 1.009171 0.098196 0.225729 0.061 Uiso 1 1 calc R U . . .
C35 C 0.9664(3) 0.3848(3) 0.17243(9) 0.0597(9) Uani 1 1 d . . . . .
H35A H 0.918242 0.450441 0.173685 0.090 Uiso 1 1 calc R U . . .
H35B H 0.965001 0.349259 0.140863 0.090 Uiso 1 1 calc R U . . .
H35C H 1.026072 0.425048 0.180795 0.090 Uiso 1 1 calc R U . . .
C36 C 0.94070(15) 0.5229(2) 0.38965(7) 0.0260(4) Uani 1 1 d . . . . .
H36A H 0.878154 0.544003 0.396480 0.039 Uiso 1 1 calc R U . . .
H36B H 0.975997 0.603323 0.387746 0.039 Uiso 1 1 calc R U . . .
H36C H 0.969405 0.467625 0.414461 0.039 Uiso 1 1 calc R U . . .
F1 F 0.21135(9) 0.32545(14) 0.50582(5) 0.0388(3) Uani 1 1 d D . . . .
F2 F 0.31406(9) 0.46400(14) 0.45462(5) 0.0410(3) Uani 1 1 d D . . . .
F3 F 0.38250(10) 0.25480(15) 0.49823(5) 0.0448(4) Uani 1 1 d D . . . .
F4 F 0.24544(11) 0.11243(15) 0.45789(5) 0.0508(4) Uani 1 1 d D . . . .
F5 F 0.18014(10) 0.3231(2) 0.41391(6) 0.0627(5) Uani 1 1 d D . . . .
F6 F 0.35267(12) 0.25377(18) 0.40713(6) 0.0604(5) Uani 1 1 d D . . . .


_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
Sb F1 1.8704(13) . ?
Sb F2 1.8855(14) . ?
Sb F3 1.8738(14) . ?
Sb F4 1.8688(15) . ?
Sb F5 1.8683(14) . ?
Sb F6 1.8680(15) . ?
Ru Cl1 2.4084(5) . ?
Ru P2 2.3108(5) . ?
Ru C2 2.0669(18) . ?
Ru C27 2.3197(19) . ?
Ru C28 2.3004(18) . ?
Ru C29 2.1901(18) . ?
Ru C30 2.2388(19) . ?
Ru C31 2.2338(19) . ?
Ru C32 2.2703(19) . ?
P1 C1 1.7946(19) . ?
P1 C8 1.779(2) . ?
P1 C15 1.834(2) . ?
P1 C18 1.824(2) . ?
P2 C10 1.8218(19) . ?
P2 C21 1.8553(19) . ?
P2 C24 1.863(2) . ?
C1 C2 1.387(3) . ?
C1 C9 1.476(3) . ?
C2 C3 1.499(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.411(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C9 C10 1.419(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.393(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.524(3) . ?
C15 C17 1.537(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.525(3) . ?
C18 C20 1.529(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.541(3) . ?
C21 C23 1.540(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(3) . ?
C24 C26 1.542(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(3) . ?
C27 C32 1.425(3) . ?
C27 C33 1.517(3) . ?
C28 H28 1.03(2) . ?
C28 C29 1.420(3) . ?
C29 H29 0.96(2) . ?
C29 C30 1.421(3) . ?
C30 C31 1.420(3) . ?
C30 C36 1.498(3) . ?
C31 H31 0.89(2) . ?
C31 C32 1.401(3) . ?
C32 H32 0.89(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.525(3) . ?
C33 C35 1.525(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
F1 Sb F2 88.48(6) . . ?
F1 Sb F3 89.79(7) . . ?
F3 Sb F2 89.45(7) . . ?
F4 Sb F1 90.68(6) . . ?
F4 Sb F2 178.97(7) . . ?
F4 Sb F3 91.14(7) . . ?
F5 Sb F1 90.39(7) . . ?
F5 Sb F2 89.19(7) . . ?
F5 Sb F3 178.62(8) . . ?
F5 Sb F4 90.22(8) . . ?
F6 Sb F1 177.88(7) . . ?
F6 Sb F2 89.64(7) . . ?
F6 Sb F3 89.22(8) . . ?
F6 Sb F4 91.21(7) . . ?
F6 Sb F5 90.56(8) . . ?
P2 Ru Cl1 88.075(18) . . ?
P2 Ru C27 137.01(5) . . ?
C2 Ru Cl1 93.12(5) . . ?
C2 Ru P2 80.77(5) . . ?
C2 Ru C27 142.04(7) . . ?
C2 Ru C28 162.75(7) . . ?
C2 Ru C29 129.05(7) . . ?
C2 Ru C30 96.64(7) . . ?
C2 Ru C31 87.83(7) . . ?
C2 Ru C32 107.09(7) . . ?
C27 Ru Cl1 86.09(5) . . ?
C28 Ru Cl1 102.78(5) . . ?
C28 Ru P2 106.12(5) . . ?
C28 Ru C27 35.28(7) . . ?
C29 Ru Cl1 137.30(5) . . ?
C29 Ru P2 92.12(5) . . ?
C29 Ru C27 65.36(7) . . ?
C29 Ru C28 36.75(7) . . ?
C29 Ru C30 37.41(7) . . ?
C29 Ru C31 66.33(7) . . ?
C29 Ru C32 77.73(7) . . ?
C30 Ru Cl1 163.37(5) . . ?
C30 Ru P2 106.73(5) . . ?
C30 Ru C27 77.93(7) . . ?
C30 Ru C28 66.35(7) . . ?
C30 Ru C32 66.25(7) . . ?
C31 Ru Cl1 130.55(5) . . ?
C31 Ru P2 140.42(5) . . ?
C31 Ru C27 65.12(7) . . ?
C31 Ru C28 76.80(7) . . ?
C31 Ru C30 37.02(7) . . ?
C31 Ru C32 36.24(7) . . ?
C32 Ru Cl1 98.02(5) . . ?
C32 Ru P2 169.66(5) . . ?
C32 Ru C27 36.17(7) . . ?
C32 Ru C28 64.47(7) . . ?
C1 P1 C15 113.52(9) . . ?
C1 P1 C18 118.28(10) . . ?
C8 P1 C1 94.12(9) . . ?
C8 P1 C15 109.16(10) . . ?
C8 P1 C18 111.71(10) . . ?
C18 P1 C15 109.04(10) . . ?
C10 P2 Ru 102.78(6) . . ?
C10 P2 C21 105.73(9) . . ?
C10 P2 C24 104.30(9) . . ?
C21 P2 Ru 115.97(6) . . ?
C21 P2 C24 109.18(9) . . ?
C24 P2 Ru 117.28(7) . . ?
C2 C1 P1 110.25(14) . . ?
C2 C1 C9 126.48(17) . . ?
C9 C1 P1 123.11(14) . . ?
C1 C2 Ru 125.92(14) . . ?
C1 C2 C3 112.07(16) . . ?
C3 C2 Ru 121.83(13) . . ?
C4 C3 C2 127.30(17) . . ?
C4 C3 C8 117.69(17) . . ?
C8 C3 C2 115.01(16) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.87(18) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.57(19) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.06(19) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.27(19) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 P1 108.04(14) . . ?
C7 C8 P1 129.45(16) . . ?
C7 C8 C3 122.47(18) . . ?
C10 C9 C1 121.16(17) . . ?
C14 C9 C1 120.36(17) . . ?
C14 C9 C10 118.40(17) . . ?
C9 C10 P2 117.59(14) . . ?
C11 C10 P2 123.32(14) . . ?
C11 C10 C9 118.94(17) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.49(18) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.53(18) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.55(18) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.88(18) . . ?
C13 C14 H14 119.1 . . ?
P1 C15 H15 107.5 . . ?
C16 C15 P1 110.38(15) . . ?
C16 C15 H15 107.5 . . ?
C16 C15 C17 112.29(18) . . ?
C17 C15 P1 111.46(15) . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.7 . . ?
C19 C18 P1 111.28(15) . . ?
C19 C18 H18 106.7 . . ?
C19 C18 C20 111.7(2) . . ?
C20 C18 P1 113.37(15) . . ?
C20 C18 H18 106.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 106.1 . . ?
C22 C21 P2 111.71(14) . . ?
C22 C21 H21 106.1 . . ?
C23 C21 P2 116.78(14) . . ?
C23 C21 H21 106.1 . . ?
C23 C21 C22 109.41(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.2 . . ?
C25 C24 P2 114.72(14) . . ?
C25 C24 H24 106.2 . . ?
C25 C24 C26 109.72(18) . . ?
C26 C24 P2 113.14(14) . . ?
C26 C24 H24 106.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Ru 71.61(11) . . ?
C28 C27 C32 119.27(18) . . ?
C28 C27 C33 122.68(19) . . ?
C32 C27 Ru 70.03(11) . . ?
C32 C27 C33 118.05(18) . . ?
C33 C27 Ru 130.76(15) . . ?
Ru C28 H28 129.6(13) . . ?
C27 C28 Ru 73.11(11) . . ?
C27 C28 H28 116.3(13) . . ?
C27 C28 C29 119.63(18) . . ?
C29 C28 Ru 67.39(10) . . ?
C29 C28 H28 123.9(13) . . ?
Ru C29 H29 125.5(14) . . ?
C28 C29 Ru 75.85(11) . . ?
C28 C29 H29 121.9(13) . . ?
C28 C29 C30 121.97(17) . . ?
C30 C29 Ru 73.16(11) . . ?
C30 C29 H29 116.0(14) . . ?
C29 C30 Ru 69.43(10) . . ?
C29 C30 C36 120.22(17) . . ?
C31 C30 Ru 71.30(11) . . ?
C31 C30 C29 116.83(17) . . ?
C31 C30 C36 122.82(18) . . ?
C36 C30 Ru 133.32(13) . . ?
Ru C31 H31 124.2(15) . . ?
C30 C31 Ru 71.68(11) . . ?
C30 C31 H31 119.1(15) . . ?
C32 C31 Ru 73.30(11) . . ?
C32 C31 C30 121.73(18) . . ?
C32 C31 H31 119.0(15) . . ?
Ru C32 H32 127.3(15) . . ?
C27 C32 Ru 73.81(11) . . ?
C27 C32 H32 120.7(15) . . ?
C31 C32 Ru 70.46(11) . . ?
C31 C32 C27 120.30(18) . . ?
C31 C32 H32 119.0(15) . . ?
C27 C33 H33 107.7 . . ?
C27 C33 C34 113.90(19) . . ?
C27 C33 C35 108.5(2) . . ?
C34 C33 H33 107.7 . . ?
C34 C33 C35 111.1(2) . . ?
C35 C33 H33 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
Ru P2 C10 C9 54.86(15) . . . . ?
Ru P2 C10 C11 -120.59(15) . . . . ?
Ru P2 C21 C22 -52.64(16) . . . . ?
Ru P2 C21 C23 -179.61(13) . . . . ?
Ru P2 C24 C25 88.40(16) . . . . ?
Ru P2 C24 C26 -144.68(14) . . . . ?
Ru C2 C3 C4 4.7(3) . . . . ?
Ru C2 C3 C8 -175.68(14) . . . . ?
Ru C27 C28 C29 -50.59(16) . . . . ?
Ru C27 C32 C31 55.04(16) . . . . ?
Ru C27 C33 C34 -79.3(3) . . . . ?
Ru C27 C33 C35 156.38(19) . . . . ?
Ru C28 C29 C30 -59.36(16) . . . . ?
Ru C29 C30 C31 -55.00(15) . . . . ?
Ru C29 C30 C36 129.01(17) . . . . ?
Ru C30 C31 C32 -55.90(17) . . . . ?
Ru C31 C32 C27 -56.63(17) . . . . ?
P1 C1 C2 Ru 170.55(10) . . . . ?
P1 C1 C2 C3 -4.6(2) . . . . ?
P1 C1 C9 C10 155.02(15) . . . . ?
P1 C1 C9 C14 -28.2(3) . . . . ?
P2 C10 C11 C12 177.31(15) . . . . ?
C1 P1 C8 C3 -6.46(15) . . . . ?
C1 P1 C8 C7 176.0(2) . . . . ?
C1 P1 C15 C16 44.62(18) . . . . ?
C1 P1 C15 C17 170.13(14) . . . . ?
C1 P1 C18 C19 -59.73(19) . . . . ?
C1 P1 C18 C20 67.22(19) . . . . ?
C1 C2 C3 C4 -179.88(19) . . . . ?
C1 C2 C3 C8 -0.3(2) . . . . ?
C1 C9 C10 P2 -3.6(2) . . . . ?
C1 C9 C10 C11 172.02(17) . . . . ?
C1 C9 C14 C13 -172.88(18) . . . . ?
C2 C1 C9 C10 -30.1(3) . . . . ?
C2 C1 C9 C14 146.6(2) . . . . ?
C2 C3 C4 C5 176.40(19) . . . . ?
C2 C3 C8 P1 5.0(2) . . . . ?
C2 C3 C8 C7 -177.2(2) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C4 C3 C8 P1 -175.34(15) . . . . ?
C4 C3 C8 C7 2.4(3) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C7 C8 P1 177.06(18) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
C8 P1 C1 C2 6.52(15) . . . . ?
C8 P1 C1 C9 -177.90(16) . . . . ?
C8 P1 C15 C16 -58.92(17) . . . . ?
C8 P1 C15 C17 66.58(17) . . . . ?
C8 P1 C18 C19 47.85(19) . . . . ?
C8 P1 C18 C20 174.81(16) . . . . ?
C8 C3 C4 C5 -3.2(3) . . . . ?
C9 C1 C2 Ru -4.8(3) . . . . ?
C9 C1 C2 C3 179.99(17) . . . . ?
C9 C10 C11 C12 1.9(3) . . . . ?
C10 P2 C21 C22 -165.77(14) . . . . ?
C10 P2 C21 C23 67.25(17) . . . . ?
C10 P2 C24 C25 -158.75(15) . . . . ?
C10 P2 C24 C26 -31.83(17) . . . . ?
C10 C9 C14 C13 4.0(3) . . . . ?
C10 C11 C12 C13 2.0(3) . . . . ?
C11 C12 C13 C14 -2.9(3) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C14 C9 C10 P2 179.50(14) . . . . ?
C14 C9 C10 C11 -4.8(3) . . . . ?
C15 P1 C1 C2 -106.44(15) . . . . ?
C15 P1 C1 C9 69.13(18) . . . . ?
C15 P1 C8 C3 110.19(15) . . . . ?
C15 P1 C8 C7 -67.4(2) . . . . ?
C15 P1 C18 C19 168.59(16) . . . . ?
C15 P1 C18 C20 -64.46(19) . . . . ?
C18 P1 C1 C2 123.91(15) . . . . ?
C18 P1 C1 C9 -60.52(19) . . . . ?
C18 P1 C8 C3 -129.14(15) . . . . ?
C18 P1 C8 C7 53.3(2) . . . . ?
C18 P1 C15 C16 178.78(15) . . . . ?
C18 P1 C15 C17 -55.71(17) . . . . ?
C21 P2 C10 C9 176.90(14) . . . . ?
C21 P2 C10 C11 1.44(18) . . . . ?
C21 P2 C24 C25 -46.11(18) . . . . ?
C21 P2 C24 C26 80.81(17) . . . . ?
C24 P2 C10 C9 -68.01(16) . . . . ?
C24 P2 C10 C11 116.53(17) . . . . ?
C24 P2 C21 C22 82.53(16) . . . . ?
C24 P2 C21 C23 -44.44(18) . . . . ?
C27 C28 C29 Ru 53.21(17) . . . . ?
C27 C28 C29 C30 -6.2(3) . . . . ?
C28 C27 C32 Ru -53.95(17) . . . . ?
C28 C27 C32 C31 1.1(3) . . . . ?
C28 C27 C33 C34 14.0(3) . . . . ?
C28 C27 C33 C35 -110.3(3) . . . . ?
C28 C29 C30 Ru 60.66(16) . . . . ?
C28 C29 C30 C31 5.7(3) . . . . ?
C28 C29 C30 C36 -170.34(18) . . . . ?
C29 C30 C31 Ru 54.07(15) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C30 C31 C32 Ru 55.16(17) . . . . ?
C30 C31 C32 C27 -1.5(3) . . . . ?
C32 C27 C28 Ru 53.20(16) . . . . ?
C32 C27 C28 C29 2.6(3) . . . . ?
C32 C27 C33 C34 -166.3(2) . . . . ?
C32 C27 C33 C35 69.3(3) . . . . ?
C33 C27 C28 Ru -127.17(19) . . . . ?
C33 C27 C28 C29 -177.76(18) . . . . ?
C33 C27 C32 Ru 126.40(18) . . . . ?
C33 C27 C32 C31 -178.56(18) . . . . ?
C36 C30 C31 Ru -130.05(18) . . . . ?
C36 C30 C31 C32 174.04(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.023 0.250 430 108 'dichloromethane and pentane'
2 0.750 0.043 0.750 430 108 'dichloromethane and pentane'

_platon_squeeze_void_probe_radius 1.20
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.092
_oxdiff_exptl_absorpt_empirical_full_min 0.920
_cell_oxdiff_measurement_reflns_used 31957
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_jb40
_database_code_depnum_ccdc_archive 'CCDC 2036101'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-06

_audit_block_code                ba_jb40
_audit_block_refno               2911
_audit_block_usercomment         jb_pa_4fCl

_audit_creation_method           
;
encif (version 1.120)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.07.31 svn.rc2a7746 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H36 Cl4 Hf P2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         730.78
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(1)
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'
Hf Hf -0.5830 6.1852 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.847(6)
_cell_length_b                   11.756(6)
_cell_length_c                   17.937(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.395(9)
_cell_angle_gamma                90
_cell_volume                     2907(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.92
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  0.6485
_exptl_absorpt_correction_T_min  0.5557

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.452
_diffrn_reflns_theta_min         2.074
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8570
_reflns_number_total             10012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction).
Standard uncertainties of the cell constants include systematic error
contributions from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.37A (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+2.5967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Hf Hf 0.26705(2) 0.29125(2) 0.15858(2) 0.00816(2) Uani 1 1 d . . . . .
Cl1 Cl 0.28116(4) 0.08357(4) 0.15941(3) 0.01929(10) Uani 1 1 d . . . . .
Cl2 Cl 0.19595(4) 0.31209(4) 0.03358(3) 0.01673(10) Uani 1 1 d . . . . .
Cl3 Cl 0.11012(3) 0.27645(4) 0.20714(3) 0.01497(9) Uani 1 1 d . . . . .
Cl4 Cl 0.43853(3) 0.30079(4) 0.14211(3) 0.01547(9) Uani 1 1 d . . . . .
P1 P 0.17984(4) 0.69021(4) 0.17765(3) 0.01082(10) Uani 1 1 d . . . . .
P2 P 0.32489(4) 0.34334(4) 0.30564(3) 0.00965(9) Uani 1 1 d . . . . .
C1 C 0.21160(14) 0.55016(16) 0.21541(11) 0.0099(3) Uani 1 1 d . . . . .
C2 C 0.26005(14) 0.49120(16) 0.16496(11) 0.0093(3) Uani 1 1 d . . . . .
C3 C 0.28914(14) 0.56542(17) 0.10303(11) 0.0111(4) Uani 1 1 d . . . . .
C4 C 0.34832(15) 0.53580(18) 0.04668(11) 0.0135(4) Uani 1 1 d . . . . .
H4 H 0.370931 0.459902 0.042995 0.016 Uiso 1 1 calc R U . . .
C5 C 0.37379(16) 0.61804(19) -0.00379(12) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.414081 0.597084 -0.041576 0.021 Uiso 1 1 calc R U . . .
C6 C 0.34210(17) 0.7295(2) -0.00050(12) 0.0183(4) Uani 1 1 d . . . . .
H6 H 0.361479 0.784245 -0.035072 0.022 Uiso 1 1 calc R U . . .
C7 C 0.28182(16) 0.76057(19) 0.05366(12) 0.0169(4) Uani 1 1 d . . . . .
H7 H 0.258320 0.836275 0.056086 0.020 Uiso 1 1 calc R U . . .
C8 C 0.25650(15) 0.67874(17) 0.10431(11) 0.0122(4) Uani 1 1 d . . . . .
C9 C 0.18355(14) 0.51969(16) 0.29016(11) 0.0105(4) Uani 1 1 d . . . . .
C10 C 0.23442(14) 0.43960(17) 0.33895(11) 0.0105(3) Uani 1 1 d . . . . .
C11 C 0.21190(16) 0.43247(18) 0.41314(11) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.247497 0.381353 0.446281 0.017 Uiso 1 1 calc R U . . .
C12 C 0.13889(17) 0.49800(19) 0.43996(12) 0.0186(4) Uani 1 1 d . . . . .
H12 H 0.126455 0.493136 0.491050 0.022 Uiso 1 1 calc R U . . .
C13 C 0.08474(16) 0.57003(19) 0.39186(13) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.032294 0.611893 0.408724 0.021 Uiso 1 1 calc R U . . .
C14 C 0.10777(15) 0.58064(18) 0.31850(12) 0.0150(4) Uani 1 1 d . . . . .
H14 H 0.070640 0.631357 0.286047 0.018 Uiso 1 1 calc R U . . .
C15 C 0.33012(16) 0.21895(17) 0.36939(11) 0.0142(4) Uani 1 1 d . . . . .
H15 H 0.338397 0.246815 0.422276 0.017 Uiso 1 1 calc R U . . .
C16 C 0.23757(17) 0.14810(19) 0.35843(12) 0.0187(4) Uani 1 1 d . . . . .
H16A H 0.181970 0.195039 0.368971 0.028 Uiso 1 1 calc R U . . .
H16B H 0.242885 0.082948 0.392656 0.028 Uiso 1 1 calc R U . . .
H16C H 0.228406 0.120789 0.306628 0.028 Uiso 1 1 calc R U . . .
C17 C 0.41827(18) 0.1463(2) 0.35494(13) 0.0219(5) Uani 1 1 d . . . . .
H17A H 0.413348 0.123279 0.302215 0.033 Uiso 1 1 calc R U . . .
H17B H 0.420201 0.078514 0.386805 0.033 Uiso 1 1 calc R U . . .
H17C H 0.477666 0.190769 0.366550 0.033 Uiso 1 1 calc R U . . .
C18 C 0.44295(15) 0.41533(18) 0.32924(12) 0.0140(4) Uani 1 1 d . . . . .
H18 H 0.494341 0.364925 0.311595 0.017 Uiso 1 1 calc R U . . .
C19 C 0.44831(16) 0.5283(2) 0.28829(13) 0.0202(5) Uani 1 1 d . . . . .
H19A H 0.439300 0.515139 0.234130 0.030 Uiso 1 1 calc R U . . .
H19B H 0.511848 0.563307 0.301482 0.030 Uiso 1 1 calc R U . . .
H19C H 0.397238 0.579083 0.302901 0.030 Uiso 1 1 calc R U . . .
C20 C 0.46753(17) 0.4334(2) 0.41333(13) 0.0220(5) Uani 1 1 d . . . . .
H20A H 0.417597 0.481077 0.432882 0.033 Uiso 1 1 calc R U . . .
H20B H 0.530703 0.471109 0.422085 0.033 Uiso 1 1 calc R U . . .
H20C H 0.470023 0.359669 0.438906 0.033 Uiso 1 1 calc R U . . .
C21 C 0.05376(15) 0.69241(18) 0.13547(13) 0.0156(4) Uani 1 1 d . . . . .
H21 H 0.010582 0.706152 0.176223 0.019 Uiso 1 1 calc R U . . .
C22 C 0.02655(17) 0.5775(2) 0.09938(14) 0.0216(5) Uani 1 1 d . . . . .
H22A H 0.070922 0.560032 0.061483 0.032 Uiso 1 1 calc R U . . .
H22B H -0.040101 0.580822 0.075653 0.032 Uiso 1 1 calc R U . . .
H22C H 0.031384 0.518114 0.137873 0.032 Uiso 1 1 calc R U . . .
C23 C 0.03952(19) 0.7902(2) 0.07926(16) 0.0291(6) Uani 1 1 d . . . . .
H23A H 0.060298 0.861671 0.103880 0.044 Uiso 1 1 calc R U . . .
H23B H -0.029167 0.795479 0.060639 0.044 Uiso 1 1 calc R U . . .
H23C H 0.078322 0.776011 0.037246 0.044 Uiso 1 1 calc R U . . .
C24 C 0.20948(16) 0.82051(18) 0.22970(13) 0.0164(4) Uani 1 1 d . . . . .
H24 H 0.216768 0.880418 0.191042 0.020 Uiso 1 1 calc R U . . .
C25 C 0.30955(18) 0.8096(2) 0.27359(15) 0.0236(5) Uani 1 1 d . . . . .
H25A H 0.305136 0.758686 0.316385 0.035 Uiso 1 1 calc R U . . .
H25B H 0.331664 0.884792 0.291606 0.035 Uiso 1 1 calc R U . . .
H25C H 0.355802 0.778449 0.240840 0.035 Uiso 1 1 calc R U . . .
C26 C 0.13259(19) 0.8653(2) 0.27766(17) 0.0317(6) Uani 1 1 d . . . . .
H26A H 0.069219 0.865028 0.248307 0.048 Uiso 1 1 calc R U . . .
H26B H 0.149075 0.943100 0.293792 0.048 Uiso 1 1 calc R U . . .
H26C H 0.130042 0.816488 0.321735 0.048 Uiso 1 1 calc R U . . .


_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
Hf Cl1 2.4493(13) . ?
Hf Cl2 2.3752(10) . ?
Hf Cl3 2.4222(10) . ?
Hf Cl4 2.4227(11) . ?
Hf P2 2.7528(12) . ?
Hf C2 2.356(2) . ?
P1 C1 1.819(2) . ?
P1 C8 1.771(2) . ?
P1 C21 1.836(2) . ?
P1 C24 1.821(2) . ?
P2 C10 1.830(2) . ?
P2 C15 1.854(2) . ?
P2 C18 1.854(2) . ?
C1 C2 1.365(3) . ?
C1 C9 1.475(3) . ?
C2 C3 1.497(3) . ?
C3 C4 1.404(3) . ?
C3 C8 1.408(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C9 C10 1.426(3) . ?
C9 C14 1.405(3) . ?
C10 C11 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.526(3) . ?
C15 C17 1.531(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.523(3) . ?
C18 C20 1.530(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.529(3) . ?
C21 C23 1.529(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(3) . ?
C24 C26 1.524(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hf P2 101.543(19) . . ?
Cl2 Hf Cl1 97.718(19) . . ?
Cl2 Hf Cl3 92.33(3) . . ?
Cl2 Hf Cl4 101.77(3) . . ?
Cl2 Hf P2 159.90(2) . . ?
Cl3 Hf Cl1 89.999(18) . . ?
Cl3 Hf Cl4 165.893(19) . . ?
Cl3 Hf P2 82.03(3) . . ?
Cl4 Hf Cl1 88.187(18) . . ?
Cl4 Hf P2 84.63(2) . . ?
C2 Hf Cl1 176.34(5) . . ?
C2 Hf Cl2 85.85(5) . . ?
C2 Hf Cl3 90.68(5) . . ?
C2 Hf Cl4 90.29(5) . . ?
C2 Hf P2 74.99(5) . . ?
C1 P1 C21 110.70(9) . . ?
C1 P1 C24 122.40(11) . . ?
C8 P1 C1 93.83(9) . . ?
C8 P1 C21 107.94(11) . . ?
C8 P1 C24 108.84(10) . . ?
C24 P1 C21 111.05(10) . . ?
C10 P2 Hf 107.70(7) . . ?
C10 P2 C15 105.95(10) . . ?
C10 P2 C18 105.02(10) . . ?
C15 P2 Hf 113.99(7) . . ?
C15 P2 C18 103.70(10) . . ?
C18 P2 Hf 119.42(7) . . ?
C2 C1 P1 109.24(14) . . ?
C2 C1 C9 131.85(18) . . ?
C9 C1 P1 118.91(14) . . ?
C1 C2 Hf 124.32(14) . . ?
C1 C2 C3 112.28(17) . . ?
C3 C2 Hf 122.02(13) . . ?
C4 C3 C2 127.28(18) . . ?
C4 C3 C8 117.17(18) . . ?
C8 C3 C2 115.48(17) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(2) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 P1 107.45(14) . . ?
C7 C8 P1 129.64(17) . . ?
C7 C8 C3 122.89(19) . . ?
C10 C9 C1 124.15(17) . . ?
C14 C9 C1 118.34(18) . . ?
C14 C9 C10 117.22(18) . . ?
C9 C10 P2 121.46(14) . . ?
C11 C10 P2 119.66(16) . . ?
C11 C10 C9 118.85(18) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.6 . . ?
C13 C14 C9 122.9(2) . . ?
C13 C14 H14 118.6 . . ?
P2 C15 H15 108.7 . . ?
C16 C15 P2 111.57(15) . . ?
C16 C15 H15 108.7 . . ?
C16 C15 C17 110.31(19) . . ?
C17 C15 P2 108.72(15) . . ?
C17 C15 H15 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18 107.2 . . ?
C19 C18 P2 111.71(15) . . ?
C19 C18 H18 107.2 . . ?
C19 C18 C20 109.76(18) . . ?
C20 C18 P2 113.47(15) . . ?
C20 C18 H18 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21 108.2 . . ?
C22 C21 P1 110.41(14) . . ?
C22 C21 H21 108.2 . . ?
C23 C21 P1 109.92(16) . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 111.9(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 C24 H24 105.6 . . ?
C25 C24 P1 110.02(15) . . ?
C25 C24 H24 105.6 . . ?
C26 C24 P1 116.37(16) . . ?
C26 C24 H24 105.6 . . ?
C26 C24 C25 112.6(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Hf P2 C10 C9 -32.88(17) . . . . ?
Hf P2 C10 C11 144.96(15) . . . . ?
Hf P2 C15 C16 -48.80(16) . . . . ?
Hf P2 C15 C17 73.07(16) . . . . ?
Hf P2 C18 C19 58.16(17) . . . . ?
Hf P2 C18 C20 -177.13(13) . . . . ?
Hf C2 C3 C4 -20.2(3) . . . . ?
Hf C2 C3 C8 162.94(14) . . . . ?
P1 C1 C2 Hf -155.42(10) . . . . ?
P1 C1 C2 C3 11.4(2) . . . . ?
P1 C1 C9 C10 -152.64(16) . . . . ?
P1 C1 C9 C14 21.0(2) . . . . ?
P2 C10 C11 C12 -175.38(17) . . . . ?
C1 P1 C8 C3 9.92(16) . . . . ?
C1 P1 C8 C7 -171.6(2) . . . . ?
C1 P1 C21 C22 -34.36(19) . . . . ?
C1 P1 C21 C23 -158.31(17) . . . . ?
C1 P1 C24 C25 38.0(2) . . . . ?
C1 P1 C24 C26 -91.6(2) . . . . ?
C1 C2 C3 C4 172.6(2) . . . . ?
C1 C2 C3 C8 -4.2(2) . . . . ?
C1 C9 C10 P2 -13.4(3) . . . . ?
C1 C9 C10 C11 168.71(19) . . . . ?
C1 C9 C14 C13 -170.7(2) . . . . ?
C2 C1 C9 C10 27.2(3) . . . . ?
C2 C1 C9 C14 -159.1(2) . . . . ?
C2 C3 C4 C5 -175.49(19) . . . . ?
C2 C3 C8 P1 -5.4(2) . . . . ?
C2 C3 C8 C7 176.03(19) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C3 C8 P1 177.45(15) . . . . ?
C4 C3 C8 C7 -1.2(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 P1 -178.43(18) . . . . ?
C6 C7 C8 C3 -0.1(3) . . . . ?
C8 P1 C1 C2 -12.67(16) . . . . ?
C8 P1 C1 C9 167.22(16) . . . . ?
C8 P1 C21 C22 67.03(18) . . . . ?
C8 P1 C21 C23 -56.92(19) . . . . ?
C8 P1 C24 C25 -69.51(19) . . . . ?
C8 P1 C24 C26 160.89(19) . . . . ?
C8 C3 C4 C5 1.3(3) . . . . ?
C9 C1 C2 Hf 24.7(3) . . . . ?
C9 C1 C2 C3 -168.5(2) . . . . ?
C9 C10 C11 C12 2.5(3) . . . . ?
C10 P2 C15 C16 69.45(17) . . . . ?
C10 P2 C15 C17 -168.68(15) . . . . ?
C10 P2 C18 C19 -62.69(17) . . . . ?
C10 P2 C18 C20 62.03(18) . . . . ?
C10 C9 C14 C13 3.4(3) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C11 C12 C13 C14 -3.6(3) . . . . ?
C12 C13 C14 C9 0.9(3) . . . . ?
C14 C9 C10 P2 172.84(15) . . . . ?
C14 C9 C10 C11 -5.0(3) . . . . ?
C15 P2 C10 C9 -155.22(16) . . . . ?
C15 P2 C10 C11 22.61(19) . . . . ?
C15 P2 C18 C19 -173.68(15) . . . . ?
C15 P2 C18 C20 -48.97(18) . . . . ?
C18 P2 C10 C9 95.40(17) . . . . ?
C18 P2 C10 C11 -86.76(18) . . . . ?
C18 P2 C15 C16 179.76(15) . . . . ?
C18 P2 C15 C17 -58.37(17) . . . . ?
C21 P1 C1 C2 98.14(16) . . . . ?
C21 P1 C1 C9 -81.97(17) . . . . ?
C21 P1 C8 C3 -103.28(15) . . . . ?
C21 P1 C8 C7 75.2(2) . . . . ?
C21 P1 C24 C25 171.80(16) . . . . ?
C21 P1 C24 C26 42.2(2) . . . . ?
C24 P1 C1 C2 -127.87(15) . . . . ?
C24 P1 C1 C9 52.01(19) . . . . ?
C24 P1 C8 C3 136.10(15) . . . . ?
C24 P1 C8 C7 -45.4(2) . . . . ?
C24 P1 C21 C22 -173.75(16) . . . . ?
C24 P1 C21 C23 62.3(2) . . . . ?


_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_collimation    'monocapillary collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_hw27
_database_code_depnum_ccdc_archive 'CCDC 2036102'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09

_audit_block_code                ba_hw27
_audit_block_refno               3467
_audit_block_usercomment         'HW239, irregular, orange'

_audit_creation_method           
;
encif (version 1.121)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.07.31 svn.rc2a7746 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C33 H43 Cl5 N P2 Ta'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         873.82
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      120(1)
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'
N N 0.0061 0.0033 '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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.20265(10)
_cell_length_b                   16.84883(9)
_cell_length_c                   20.75660(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7065.36(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    75262
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.9440
_cell_measurement_theta_min      2.5520
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
27 -5 -7 0.0492
-11 21 5 0.0657
10 0 -27 0.0460
-18 -17 -10 0.0732
6 -21 12 0.0563
-13 4 26 0.0883
-27 6 -6 0.0893
-14 15 -17 0.0784
14 -21 0 0.0474
-22 -12 11 0.0907
8 -11 24 0.0643
22 5 17 0.0705
-21 -16 2 0.0762
27 5 -5 0.0455
8 5 27 0.0670
-4 22 -10 0.0532
21 -16 -6 0.0449
-10 -18 -17 0.0729
0 -20 17 0.0600
-19 -18 1 0.0687
-20 15 -10 0.0791
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            191149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.206
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  24.00   0.50   15.00    --   31.15  82.00 148.39   52
  2  ω      6.00 104.00   0.50   15.00    --   31.15  38.00   0.00  196
  3  ω    -38.00  53.00   0.50   15.00    --   31.15 -57.00-150.00  182
  4  ω     11.00  42.00   0.50   15.00    --   31.15  57.00 -90.00   62
  5  ω     11.00 100.00   0.50   15.00    --   31.15  57.00 -90.00  178
  6  ω     64.00 100.00   0.50   15.00    --   31.15  57.00 -90.00   72
  7  ω    -18.00   7.00   0.50   15.00    --   31.15 -99.00-150.00   50
  8  ω     24.00  73.00   0.50   15.00    --   31.15 -99.00-150.00   98
  9  ω      2.00  36.00   0.50   15.00    --   31.15  77.00 -60.00   68
 10  ω      7.00  32.00   0.50   15.00    --   31.15  38.00 150.00   50
 11  ω     76.00 102.00   0.50   15.00    --   31.15  38.00 150.00   52
 12  ω    -20.00  54.00   0.50   15.00    --   31.15 -99.00  30.00  148
 13  ω      2.00  96.00   0.50   15.00    --   31.15  77.00  60.00  188
 14  ω    -38.00  51.00   0.50   15.00    --   31.15 -57.00 120.00  178
 15  ω      6.00  37.00   0.50   15.00    --   31.15  38.00-150.00   62
 16  ω      7.00  41.00   0.50   15.00    --   31.15  77.00   0.00   68
 17  ω     61.00  86.00   0.50   15.00    --   31.15  77.00   0.00   50
 18  ω      2.00  39.00   0.50   15.00    --   31.15  77.00-150.00   74
 19  ω     65.00  97.00   0.50   15.00    --   31.15  77.00-150.00   64
 20  ω    -39.00  61.00   0.50   15.00    --   31.15 -77.00 -60.00  200
 21  ω    -20.00  73.00   0.50   15.00    --   31.15 -99.00  90.00  186
 22  ω    -38.00 -13.00   0.50   15.00    --   31.15 -57.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0056761000
_diffrn_orient_matrix_UB_12      -0.0412173000
_diffrn_orient_matrix_UB_13      -0.0041255000
_diffrn_orient_matrix_UB_21      -0.0234005000
_diffrn_orient_matrix_UB_22      0.0007683000
_diffrn_orient_matrix_UB_23      0.0254691000
_diffrn_orient_matrix_UB_31      -0.0255697000
_diffrn_orient_matrix_UB_32      0.0084512000
_diffrn_orient_matrix_UB_33      -0.0224061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9772
_reflns_number_total             10780
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         2.381
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         10780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+7.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Ta Ta 0.31681(2) 0.35951(2) 0.32716(2) 0.01512(2) Uani 1 1 d . . . . .
Cl1 Cl 0.20879(2) 0.29519(3) 0.32987(2) 0.02611(9) Uani 1 1 d . . . . .
Cl2 Cl 0.35628(2) 0.25761(3) 0.25594(2) 0.02143(8) Uani 1 1 d . . . . .
Cl3 Cl 0.28570(2) 0.43163(3) 0.42333(2) 0.02309(8) Uani 1 1 d . . . . .
P1 P 0.54904(2) 0.41180(2) 0.31752(2) 0.01458(7) Uani 1 1 d . . . . .
P2 P 0.36538(2) 0.25560(2) 0.42094(2) 0.01465(8) Uani 1 1 d . . . . .
N N 0.30345(7) 0.43312(9) 0.26560(7) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.47822(8) 0.35213(9) 0.34095(7) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.42275(8) 0.39936(10) 0.34131(7) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.43922(8) 0.48589(10) 0.33613(7) 0.0156(3) Uani 1 1 d . . . . .
C4 C 0.39568(9) 0.54977(11) 0.34255(9) 0.0209(3) Uani 1 1 d . . . . .
H4 H 0.349928 0.540457 0.349950 0.025 Uiso 1 1 calc R U . . .
C5 C 0.41952(11) 0.62735(11) 0.33806(9) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.389616 0.670448 0.342925 0.030 Uiso 1 1 calc R U . . .
C6 C 0.48596(11) 0.64290(11) 0.32665(9) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.501079 0.696167 0.323762 0.030 Uiso 1 1 calc R U . . .
C7 C 0.53023(10) 0.58071(11) 0.31946(8) 0.0217(3) Uani 1 1 d . . . . .
H7 H 0.575708 0.590571 0.311036 0.026 Uiso 1 1 calc R U . . .
C8 C 0.50643(9) 0.50333(10) 0.32488(8) 0.0169(3) Uani 1 1 d . . . . .
C9 C 0.48676(8) 0.26560(9) 0.35166(7) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.44501(8) 0.21850(9) 0.39124(7) 0.0144(3) Uani 1 1 d . . . . .
C11 C 0.46307(9) 0.13978(10) 0.40331(8) 0.0186(3) Uani 1 1 d . . . . .
H11 H 0.436020 0.108702 0.430970 0.022 Uiso 1 1 calc R U . . .
C12 C 0.51909(9) 0.10527(10) 0.37637(8) 0.0200(3) Uani 1 1 d . . . . .
H12 H 0.529976 0.051620 0.385627 0.024 Uiso 1 1 calc R U . . .
C13 C 0.55868(9) 0.14968(10) 0.33610(9) 0.0202(3) Uani 1 1 d . . . . .
H13 H 0.596552 0.126654 0.316424 0.024 Uiso 1 1 calc R U . . .
C14 C 0.54250(8) 0.22851(10) 0.32464(8) 0.0181(3) Uani 1 1 d . . . . .
H14 H 0.570449 0.258795 0.297243 0.022 Uiso 1 1 calc R U . . .
C15 C 0.56899(8) 0.39653(11) 0.23224(8) 0.0189(3) Uani 1 1 d . . . . .
H15 H 0.595323 0.346495 0.228404 0.023 Uiso 1 1 calc R U . . .
C16 C 0.61154(9) 0.46533(12) 0.20729(9) 0.0245(4) Uani 1 1 d . . . . .
H16A H 0.585810 0.514608 0.208662 0.037 Uiso 1 1 calc R U . . .
H16B H 0.625063 0.454472 0.162815 0.037 Uiso 1 1 calc R U . . .
H16C H 0.650950 0.470886 0.234454 0.037 Uiso 1 1 calc R U . . .
C17 C 0.50517(9) 0.38640(12) 0.19343(8) 0.0237(4) Uani 1 1 d . . . . .
H17A H 0.480033 0.341292 0.210456 0.036 Uiso 1 1 calc R U . . .
H17B H 0.516143 0.376653 0.148125 0.036 Uiso 1 1 calc R U . . .
H17C H 0.478452 0.434763 0.196844 0.036 Uiso 1 1 calc R U . . .
C18 C 0.62389(9) 0.41452(11) 0.36691(9) 0.0211(3) Uani 1 1 d . . . . .
H18 H 0.648939 0.462924 0.353389 0.025 Uiso 1 1 calc R U . . .
C19 C 0.67098(9) 0.34420(13) 0.35774(10) 0.0284(4) Uani 1 1 d . . . . .
H19A H 0.650483 0.295983 0.375044 0.043 Uiso 1 1 calc R U . . .
H19B H 0.712533 0.354629 0.380587 0.043 Uiso 1 1 calc R U . . .
H19C H 0.680062 0.336984 0.311736 0.043 Uiso 1 1 calc R U . . .
C20 C 0.60534(11) 0.42694(13) 0.43774(9) 0.0296(4) Uani 1 1 d . . . . .
H20A H 0.570763 0.467552 0.440862 0.044 Uiso 1 1 calc R U . . .
H20B H 0.644474 0.444269 0.461838 0.044 Uiso 1 1 calc R U . . .
H20C H 0.588925 0.376960 0.455837 0.044 Uiso 1 1 calc R U . . .
C21 C 0.31619(8) 0.16513(11) 0.43776(9) 0.0210(3) Uani 1 1 d . . . . .
H21 H 0.342859 0.129652 0.466352 0.025 Uiso 1 1 calc R U . . .
C22 C 0.25226(10) 0.18741(13) 0.47329(10) 0.0291(4) Uani 1 1 d . . . . .
H22A H 0.263303 0.211488 0.514900 0.044 Uiso 1 1 calc R U . . .
H22B H 0.225615 0.139593 0.480361 0.044 Uiso 1 1 calc R U . . .
H22C H 0.227013 0.225384 0.447302 0.044 Uiso 1 1 calc R U . . .
C23 C 0.30052(10) 0.12006(11) 0.37573(10) 0.0258(4) Uani 1 1 d . . . . .
H23A H 0.270368 0.151699 0.349117 0.039 Uiso 1 1 calc R U . . .
H23B H 0.279557 0.069280 0.386379 0.039 Uiso 1 1 calc R U . . .
H23C H 0.341603 0.110297 0.351899 0.039 Uiso 1 1 calc R U . . .
C24 C 0.38243(9) 0.29496(11) 0.50315(8) 0.0219(3) Uani 1 1 d . . . . .
H24 H 0.340528 0.320299 0.518462 0.026 Uiso 1 1 calc R U . . .
C25 C 0.43495(11) 0.36024(11) 0.50175(9) 0.0268(4) Uani 1 1 d . . . . .
H25A H 0.476714 0.338354 0.485582 0.040 Uiso 1 1 calc R U . . .
H25B H 0.441560 0.380966 0.545392 0.040 Uiso 1 1 calc R U . . .
H25C H 0.420257 0.403259 0.473371 0.040 Uiso 1 1 calc R U . . .
C26 C 0.40036(11) 0.23106(13) 0.55273(9) 0.0299(4) Uani 1 1 d . . . . .
H26A H 0.363357 0.193854 0.557245 0.045 Uiso 1 1 calc R U . . .
H26B H 0.409367 0.256161 0.594405 0.045 Uiso 1 1 calc R U . . .
H26C H 0.439802 0.202296 0.538235 0.045 Uiso 1 1 calc R U . . .
C27 C 0.29446(8) 0.48239(10) 0.21358(8) 0.0179(3) Uani 1 1 d . . . . .
C28 C 0.31464(10) 0.45770(12) 0.15223(9) 0.0250(4) Uani 1 1 d . . . . .
H28 H 0.338879 0.409759 0.147366 0.030 Uiso 1 1 calc R U . . .
C29 C 0.29923(11) 0.50328(14) 0.09836(9) 0.0332(5) Uani 1 1 d . . . . .
H29 H 0.312272 0.485676 0.056777 0.040 Uiso 1 1 calc R U . . .
C30 C 0.26515(11) 0.57387(15) 0.10484(10) 0.0341(5) Uani 1 1 d . . . . .
H30 H 0.253506 0.603749 0.067721 0.041 Uiso 1 1 calc R U . . .
C31 C 0.24792(10) 0.60111(13) 0.16576(10) 0.0312(4) Uani 1 1 d . . . . .
H31 H 0.226277 0.650836 0.170445 0.037 Uiso 1 1 calc R U . . .
C32 C 0.26234(9) 0.55561(11) 0.21985(9) 0.0232(3) Uani 1 1 d . . . . .
H32 H 0.250305 0.574362 0.261396 0.028 Uiso 1 1 calc R U . . .
Cl4 Cl 0.42504(3) 0.94815(3) 0.47109(2) 0.03556(11) Uani 1 1 d . . . . .
Cl5 Cl 0.41893(3) 0.77531(3) 0.46457(3) 0.03751(12) Uani 1 1 d . . . . .
C51 C 0.37596(11) 0.86242(12) 0.48373(11) 0.0308(4) Uani 1 1 d . . . . .
H51A H 0.362008 0.860376 0.529422 0.037 Uiso 1 1 calc R U . . .
H51B H 0.335594 0.865879 0.456834 0.037 Uiso 1 1 calc R U . . .


_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
Ta Cl1 2.4374(4) . ?
Ta Cl2 2.4018(4) . ?
Ta Cl3 2.4200(4) . ?
Ta P2 2.7960(4) . ?
Ta N 1.8010(15) . ?
Ta C2 2.2623(16) . ?
P1 C1 1.8151(16) . ?
P1 C8 1.7727(18) . ?
P1 C15 1.8334(17) . ?
P1 C18 1.8276(17) . ?
P2 C10 1.8328(16) . ?
P2 C21 1.8527(18) . ?
P2 C24 1.8629(18) . ?
N C27 1.374(2) . ?
C1 C2 1.374(2) . ?
C1 C9 1.485(2) . ?
C2 C3 1.499(2) . ?
C3 C4 1.396(2) . ?
C3 C8 1.409(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(2) . ?
C9 C10 1.420(2) . ?
C9 C14 1.405(2) . ?
C10 C11 1.398(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(2) . ?
C15 C17 1.530(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(3) . ?
C18 C20 1.532(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.534(3) . ?
C21 C23 1.528(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(3) . ?
C24 C26 1.533(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(2) . ?
C27 C32 1.400(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
Cl4 C51 1.772(2) . ?
Cl5 C51 1.751(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 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
Cl1 Ta P2 91.129(14) . . ?
Cl2 Ta Cl1 89.635(16) . . ?
Cl2 Ta Cl3 162.335(15) . . ?
Cl2 Ta P2 82.205(13) . . ?
Cl3 Ta Cl1 88.378(16) . . ?
Cl3 Ta P2 80.288(13) . . ?
N Ta Cl1 100.86(5) . . ?
N Ta Cl2 96.05(5) . . ?
N Ta Cl3 101.57(5) . . ?
N Ta P2 167.89(5) . . ?
N Ta C2 91.69(6) . . ?
C2 Ta Cl1 167.45(4) . . ?
C2 Ta Cl2 88.74(4) . . ?
C2 Ta Cl3 89.41(4) . . ?
C2 Ta P2 76.32(4) . . ?
C1 P1 C15 110.75(8) . . ?
C1 P1 C18 121.05(8) . . ?
C8 P1 C1 94.36(8) . . ?
C8 P1 C15 108.19(8) . . ?
C8 P1 C18 109.37(8) . . ?
C18 P1 C15 111.29(8) . . ?
C10 P2 Ta 106.70(5) . . ?
C10 P2 C21 104.69(8) . . ?
C10 P2 C24 105.50(8) . . ?
C21 P2 Ta 117.27(6) . . ?
C21 P2 C24 102.68(8) . . ?
C24 P2 Ta 118.67(6) . . ?
C27 N Ta 173.40(13) . . ?
C2 C1 P1 108.87(12) . . ?
C2 C1 C9 131.49(15) . . ?
C9 C1 P1 119.50(12) . . ?
C1 C2 Ta 126.78(12) . . ?
C1 C2 C3 112.44(14) . . ?
C3 C2 Ta 119.29(11) . . ?
C4 C3 C2 127.07(16) . . ?
C4 C3 C8 117.53(15) . . ?
C8 C3 C2 115.38(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.86(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.45(17) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.99(17) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.42(18) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 P1 107.51(12) . . ?
C7 C8 P1 129.73(14) . . ?
C7 C8 C3 122.74(16) . . ?
C10 C9 C1 124.49(14) . . ?
C14 C9 C1 118.05(14) . . ?
C14 C9 C10 117.29(14) . . ?
C9 C10 P2 121.70(12) . . ?
C11 C10 P2 119.49(12) . . ?
C11 C10 C9 118.61(15) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.49(16) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.32(16) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.13(16) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.5 . . ?
C13 C14 C9 123.09(16) . . ?
C13 C14 H14 118.5 . . ?
P1 C15 H15 108.2 . . ?
C16 C15 P1 110.08(13) . . ?
C16 C15 H15 108.2 . . ?
C17 C15 P1 109.80(12) . . ?
C17 C15 H15 108.2 . . ?
C17 C15 C16 112.27(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.4 . . ?
C19 C18 P1 115.15(13) . . ?
C19 C18 H18 106.4 . . ?
C19 C18 C20 112.15(16) . . ?
C20 C18 P1 109.85(13) . . ?
C20 C18 H18 106.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 108.3 . . ?
C22 C21 P2 109.93(13) . . ?
C22 C21 H21 108.3 . . ?
C23 C21 P2 111.18(12) . . ?
C23 C21 H21 108.3 . . ?
C23 C21 C22 110.63(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.6 . . ?
C25 C24 P2 111.54(12) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C26 110.75(16) . . ?
C26 C24 P2 114.12(13) . . ?
C26 C24 H24 106.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N C27 C28 119.78(17) . . ?
N C27 C32 121.38(16) . . ?
C32 C27 C28 118.77(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.10(19) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.57(19) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.88(18) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.01(19) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.7 . . ?
C31 C32 C27 120.52(18) . . ?
C31 C32 H32 119.7 . . ?
Cl4 C51 H51A 109.2 . . ?
Cl4 C51 H51B 109.2 . . ?
Cl5 C51 Cl4 111.86(12) . . ?
Cl5 C51 H51A 109.2 . . ?
Cl5 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?

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
Ta P2 C10 C9 31.43(14) . . . . ?
Ta P2 C10 C11 -143.35(12) . . . . ?
Ta P2 C21 C22 -71.14(14) . . . . ?
Ta P2 C21 C23 51.71(14) . . . . ?
Ta P2 C24 C25 -60.94(14) . . . . ?
Ta P2 C24 C26 172.62(12) . . . . ?
Ta C2 C3 C4 21.0(2) . . . . ?
Ta C2 C3 C8 -160.46(11) . . . . ?
P1 C1 C2 Ta 154.10(9) . . . . ?
P1 C1 C2 C3 -11.76(16) . . . . ?
P1 C1 C9 C10 155.75(13) . . . . ?
P1 C1 C9 C14 -19.5(2) . . . . ?
P2 C10 C11 C12 172.80(14) . . . . ?
N C27 C28 C29 172.94(18) . . . . ?
N C27 C32 C31 -173.65(18) . . . . ?
C1 P1 C8 C3 -7.59(12) . . . . ?
C1 P1 C8 C7 174.17(16) . . . . ?
C1 P1 C15 C16 160.83(12) . . . . ?
C1 P1 C15 C17 36.75(15) . . . . ?
C1 P1 C18 C19 80.74(16) . . . . ?
C1 P1 C18 C20 -47.01(16) . . . . ?
C1 C2 C3 C4 -172.00(16) . . . . ?
C1 C2 C3 C8 6.6(2) . . . . ?
C1 C9 C10 P2 12.7(2) . . . . ?
C1 C9 C10 C11 -172.50(15) . . . . ?
C1 C9 C14 C13 174.20(16) . . . . ?
C2 C1 C9 C10 -29.2(3) . . . . ?
C2 C1 C9 C14 155.56(17) . . . . ?
C2 C3 C4 C5 178.24(16) . . . . ?
C2 C3 C8 P1 2.27(17) . . . . ?
C2 C3 C8 C7 -179.35(15) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C3 C8 P1 -179.01(12) . . . . ?
C4 C3 C8 C7 -0.6(2) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C6 C7 C8 P1 179.23(14) . . . . ?
C6 C7 C8 C3 1.2(3) . . . . ?
C8 P1 C1 C2 11.49(12) . . . . ?
C8 P1 C1 C9 -172.42(13) . . . . ?
C8 P1 C15 C16 58.71(14) . . . . ?
C8 P1 C15 C17 -65.38(14) . . . . ?
C8 P1 C18 C19 -171.46(13) . . . . ?
C8 P1 C18 C20 60.79(15) . . . . ?
C8 C3 C4 C5 -0.3(2) . . . . ?
C9 C1 C2 Ta -21.4(2) . . . . ?
C9 C1 C2 C3 172.78(15) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C10 P2 C21 C22 170.87(13) . . . . ?
C10 P2 C21 C23 -66.28(14) . . . . ?
C10 P2 C24 C25 58.49(14) . . . . ?
C10 P2 C24 C26 -67.95(15) . . . . ?
C10 C9 C14 C13 -1.4(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C13 C14 C9 -0.8(3) . . . . ?
C14 C9 C10 P2 -172.03(12) . . . . ?
C14 C9 C10 C11 2.8(2) . . . . ?
C15 P1 C1 C2 -99.83(12) . . . . ?
C15 P1 C1 C9 76.26(14) . . . . ?
C15 P1 C8 C3 105.93(12) . . . . ?
C15 P1 C8 C7 -72.31(17) . . . . ?
C15 P1 C18 C19 -51.98(16) . . . . ?
C15 P1 C18 C20 -179.73(13) . . . . ?
C18 P1 C1 C2 127.21(12) . . . . ?
C18 P1 C1 C9 -56.69(15) . . . . ?
C18 P1 C8 C3 -132.70(12) . . . . ?
C18 P1 C8 C7 49.07(18) . . . . ?
C18 P1 C15 C16 -61.47(14) . . . . ?
C18 P1 C15 C17 174.45(12) . . . . ?
C21 P2 C10 C9 156.40(13) . . . . ?
C21 P2 C10 C11 -18.38(15) . . . . ?
C21 P2 C24 C25 167.89(13) . . . . ?
C21 P2 C24 C26 41.45(16) . . . . ?
C24 P2 C10 C9 -95.65(14) . . . . ?
C24 P2 C10 C11 89.58(14) . . . . ?
C24 P2 C21 C22 60.86(15) . . . . ?
C24 P2 C21 C23 -176.29(13) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C27 C32 C31 3.1(3) . . . . ?
C28 C29 C30 C31 2.1(3) . . . . ?
C29 C30 C31 C32 -2.9(3) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C32 C27 C28 C29 -3.8(3) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.907
_cell_oxdiff_measurement_reflns_used 75268
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_hw17
_database_code_depnum_ccdc_archive 'CCDC 2036104'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28

_audit_block_code                ba_hw17
_audit_block_refno               3364
_audit_block_usercomment         HW122

_audit_creation_method           
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H36 Br Mn O3 P2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C30.50 H39 Br Cl3 Mn O3 P2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         756.75
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100(1)
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'
Br Br -0.2901 2.4595 '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'
Mn Mn 0.3368 0.7283 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.120(5)
_cell_length_b                   18.798(8)
_cell_length_c                   15.683(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.303(6)
_cell_angle_gamma                90
_cell_volume                     3329(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.18
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.4949
_exptl_absorpt_correction_T_min  0.4307

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.280
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            84598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.454
_diffrn_reflns_theta_min         1.765
_diffrn_detector_area_resol_mean 8.19
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9967
_reflns_number_total             11356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       
;
SAINT (see _computing_data_reduction).
Standard uncertainties of the cell constants include systematic error
contributions from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction        
'SAINT V8.38A (Bruker AXS, 1997-2013),SADABS-2016_2 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+2.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl3A(0.5) Cl3B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C61(H61A,H61B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Br Br 0.17898(2) 0.07487(2) 0.41251(2) 0.01534(4) Uani 1 1 d . . . . .
Mn Mn 0.22865(2) 0.10956(2) 0.26862(2) 0.00892(4) Uani 1 1 d . . . . .
P1 P 0.06117(3) 0.33036(2) 0.16695(2) 0.01120(6) Uani 1 1 d . . . . .
P2 P 0.38922(3) 0.17744(2) 0.35580(2) 0.01040(6) Uani 1 1 d . . . . .
O27 O 0.33823(11) -0.03361(6) 0.30843(8) 0.0218(2) Uani 1 1 d . . . . .
O28 O 0.01837(11) 0.04368(7) 0.12939(9) 0.0299(3) Uani 1 1 d . . . . .
O29 O 0.30266(12) 0.12094(6) 0.11298(8) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.17959(11) 0.26703(7) 0.21394(9) 0.0101(2) Uani 1 1 d . . . . .
C2 C 0.13842(11) 0.20573(7) 0.23988(8) 0.0097(2) Uani 1 1 d . . . . .
C3 C 0.01201(11) 0.21383(7) 0.23258(9) 0.0110(2) Uani 1 1 d . . . . .
C4 C -0.05630(12) 0.16332(8) 0.25570(10) 0.0146(2) Uani 1 1 d . . . . .
H4 H -0.023639 0.118030 0.277885 0.018 Uiso 1 1 calc R U . . .
C5 C -0.17283(12) 0.17906(8) 0.24635(10) 0.0166(3) Uani 1 1 d . . . . .
H5 H -0.218820 0.143917 0.261696 0.020 Uiso 1 1 calc R U . . .
C6 C -0.22270(12) 0.24497(8) 0.21510(10) 0.0168(3) Uani 1 1 d . . . . .
H6 H -0.301473 0.255039 0.210494 0.020 Uiso 1 1 calc R U . . .
C7 C -0.15676(12) 0.29645(8) 0.19046(10) 0.0161(2) Uani 1 1 d . . . . .
H7 H -0.189995 0.341597 0.168137 0.019 Uiso 1 1 calc R U . . .
C8 C -0.04116(11) 0.27999(7) 0.19941(9) 0.0122(2) Uani 1 1 d . . . . .
C9 C 0.30123(11) 0.28612(7) 0.22294(9) 0.0097(2) Uani 1 1 d . . . . .
C10 C 0.40289(11) 0.25524(7) 0.28978(9) 0.0108(2) Uani 1 1 d . . . . .
C11 C 0.51409(11) 0.28444(8) 0.30231(10) 0.0145(2) Uani 1 1 d . . . . .
H11 H 0.582288 0.264736 0.347927 0.017 Uiso 1 1 calc R U . . .
C12 C 0.52814(12) 0.34112(7) 0.25044(10) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.604433 0.360696 0.261811 0.018 Uiso 1 1 calc R U . . .
C13 C 0.42933(12) 0.36893(7) 0.18168(10) 0.0137(2) Uani 1 1 d . . . . .
H13 H 0.437747 0.406569 0.144072 0.016 Uiso 1 1 calc R U . . .
C14 C 0.31817(12) 0.34114(7) 0.16852(9) 0.0122(2) Uani 1 1 d . . . . .
H14 H 0.251189 0.360075 0.120933 0.015 Uiso 1 1 calc R U . . .
C15 C 0.00612(12) 0.33486(8) 0.04197(10) 0.0159(2) Uani 1 1 d . . . . .
H15 H 0.065366 0.361529 0.023613 0.019 Uiso 1 1 calc R U . . .
C16 C -0.00552(15) 0.25999(9) 0.00176(10) 0.0217(3) Uani 1 1 d . . . . .
H16A H 0.071504 0.236043 0.025613 0.033 Uiso 1 1 calc R U . . .
H16B H -0.032211 0.263009 -0.065079 0.033 Uiso 1 1 calc R U . . .
H16C H -0.063326 0.232893 0.018963 0.033 Uiso 1 1 calc R U . . .
C17 C -0.11204(14) 0.37507(10) 0.00461(12) 0.0250(3) Uani 1 1 d . . . . .
H17A H -0.173271 0.347566 0.016991 0.038 Uiso 1 1 calc R U . . .
H17B H -0.134970 0.381712 -0.061569 0.038 Uiso 1 1 calc R U . . .
H17C H -0.103334 0.421592 0.034543 0.038 Uiso 1 1 calc R U . . .
C18 C 0.07632(13) 0.42028(8) 0.21467(12) 0.0203(3) Uani 1 1 d . . . . .
H18 H -0.005726 0.437586 0.203677 0.024 Uiso 1 1 calc R U . . .
C19 C 0.14033(17) 0.41736(10) 0.31830(13) 0.0301(4) Uani 1 1 d . . . . .
H19A H 0.100737 0.382970 0.344506 0.045 Uiso 1 1 calc R U . . .
H19B H 0.138669 0.464511 0.344454 0.045 Uiso 1 1 calc R U . . .
H19C H 0.222693 0.402712 0.332466 0.045 Uiso 1 1 calc R U . . .
C20 C 0.13248(16) 0.47453(9) 0.16946(16) 0.0306(4) Uani 1 1 d . . . . .
H20A H 0.217362 0.464682 0.187796 0.046 Uiso 1 1 calc R U . . .
H20B H 0.121198 0.522636 0.188958 0.046 Uiso 1 1 calc R U . . .
H20C H 0.094731 0.470898 0.102762 0.046 Uiso 1 1 calc R U . . .
C21 C 0.53728(12) 0.13463(8) 0.38962(10) 0.0170(3) Uani 1 1 d . . . . .
H21 H 0.598345 0.172250 0.416717 0.020 Uiso 1 1 calc R U . . .
C22 C 0.55956(13) 0.10292(9) 0.30759(12) 0.0219(3) Uani 1 1 d . . . . .
H22A H 0.502274 0.064807 0.280690 0.033 Uiso 1 1 calc R U . . .
H22B H 0.640040 0.083519 0.327738 0.033 Uiso 1 1 calc R U . . .
H22C H 0.550644 0.140089 0.261748 0.033 Uiso 1 1 calc R U . . .
C23 C 0.55157(14) 0.07846(9) 0.46342(12) 0.0235(3) Uani 1 1 d . . . . .
H23A H 0.554433 0.101827 0.520045 0.035 Uiso 1 1 calc R U . . .
H23B H 0.625185 0.051969 0.474748 0.035 Uiso 1 1 calc R U . . .
H23C H 0.484256 0.045586 0.442763 0.035 Uiso 1 1 calc R U . . .
C24 C 0.38926(13) 0.21354(8) 0.46572(9) 0.0166(3) Uani 1 1 d . . . . .
H24 H 0.387844 0.171779 0.504801 0.020 Uiso 1 1 calc R U . . .
C25 C 0.49986(16) 0.25696(11) 0.51925(11) 0.0300(4) Uani 1 1 d . . . . .
H25A H 0.570380 0.227017 0.532812 0.045 Uiso 1 1 calc R U . . .
H25B H 0.494020 0.273696 0.576636 0.045 Uiso 1 1 calc R U . . .
H25C H 0.505888 0.297909 0.482514 0.045 Uiso 1 1 calc R U . . .
C26 C 0.27820(15) 0.25681(9) 0.45297(11) 0.0214(3) Uani 1 1 d . . . . .
H26A H 0.279204 0.300425 0.419035 0.032 Uiso 1 1 calc R U . . .
H26B H 0.275879 0.269193 0.512998 0.032 Uiso 1 1 calc R U . . .
H26C H 0.208017 0.228656 0.418683 0.032 Uiso 1 1 calc R U . . .
C27 C 0.29957(12) 0.02264(8) 0.29526(9) 0.0139(2) Uani 1 1 d . . . . .
C28 C 0.09612(13) 0.06864(7) 0.18726(10) 0.0164(3) Uani 1 1 d . . . . .
C29 C 0.27578(12) 0.11934(7) 0.17398(10) 0.0163(3) Uani 1 1 d . . . . .
Cl1 Cl 0.85278(5) 0.38927(3) 0.38176(4) 0.03630(10) Uani 1 1 d . . . . .
Cl2 Cl 0.74880(5) 0.38602(3) 0.52234(4) 0.04018(12) Uani 1 1 d . . . . .
C51 C 0.78475(19) 0.43950(11) 0.44376(13) 0.0328(4) Uani 1 1 d . . . . .
H51A H 0.711750 0.461755 0.400667 0.039 Uiso 1 1 calc R U . . .
H51B H 0.838917 0.478020 0.477198 0.039 Uiso 1 1 calc R U . . .
Cl3A Cl 0.52709(15) 0.52136(10) 0.60454(14) 0.0513(4) Uani 0.5 1 d . . P A -1
Cl3B Cl 0.4700(2) 0.50969(13) 0.40774(15) 0.0646(6) Uani 0.5 1 d . . P A -1
C61 C 0.4603(4) 0.4695(3) 0.5062(4) 0.0429(10) Uani 0.5 1 d . . P A -1
H61A H 0.375874 0.462075 0.497045 0.051 Uiso 0.5 1 calc R U P A -1
H61B H 0.499157 0.422361 0.515148 0.051 Uiso 0.5 1 calc R U P A -1


_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
Br Mn 2.6205(9) . ?
Mn P2 2.3134(7) . ?
Mn C2 2.0758(14) . ?
Mn C27 1.8226(15) . ?
Mn C28 1.8195(16) . ?
Mn C29 1.7831(17) . ?
P1 C1 1.8032(14) . ?
P1 C8 1.7757(14) . ?
P1 C15 1.8286(16) . ?
P1 C18 1.8306(16) . ?
P2 C10 1.8339(14) . ?
P2 C21 1.8594(15) . ?
P2 C24 1.8525(16) . ?
O27 C27 1.1446(18) . ?
O28 C28 1.1449(19) . ?
O29 C29 1.117(2) . ?
C1 C2 1.3747(18) . ?
C1 C9 1.4735(18) . ?
C2 C3 1.5021(18) . ?
C3 C4 1.3916(19) . ?
C3 C8 1.4102(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3976(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3913(19) . ?
C9 C10 1.4197(18) . ?
C9 C14 1.4027(18) . ?
C10 C11 1.4014(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3880(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3887(19) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.528(2) . ?
C15 C17 1.535(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.526(3) . ?
C18 C20 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(2) . ?
C21 C23 1.529(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.533(2) . ?
C24 C26 1.522(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 C51 1.760(2) . ?
Cl2 C51 1.763(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl3A C61 1.754(5) . ?
Cl3B C61 1.760(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 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
P2 Mn Br 92.03(3) . . ?
C2 Mn Br 97.81(4) . . ?
C2 Mn P2 84.94(4) . . ?
C27 Mn Br 79.42(4) . . ?
C27 Mn P2 97.67(5) . . ?
C27 Mn C2 176.23(6) . . ?
C28 Mn Br 94.49(6) . . ?
C28 Mn P2 170.54(5) . . ?
C28 Mn C2 87.40(6) . . ?
C28 Mn C27 90.26(7) . . ?
C29 Mn Br 170.34(4) . . ?
C29 Mn P2 88.85(5) . . ?
C29 Mn C2 91.85(6) . . ?
C29 Mn C27 90.93(6) . . ?
C29 Mn C28 85.87(7) . . ?
C1 P1 C15 113.27(6) . . ?
C1 P1 C18 119.72(7) . . ?
C8 P1 C1 93.78(7) . . ?
C8 P1 C15 108.13(7) . . ?
C8 P1 C18 110.60(7) . . ?
C15 P1 C18 109.80(7) . . ?
C10 P2 Mn 109.60(5) . . ?
C10 P2 C21 103.32(6) . . ?
C10 P2 C24 105.29(7) . . ?
C21 P2 Mn 116.58(6) . . ?
C24 P2 Mn 117.89(5) . . ?
C24 P2 C21 102.66(7) . . ?
C2 C1 P1 110.72(9) . . ?
C2 C1 C9 129.34(11) . . ?
C9 C1 P1 119.90(9) . . ?
C1 C2 Mn 125.10(9) . . ?
C1 C2 C3 111.24(11) . . ?
C3 C2 Mn 123.18(9) . . ?
C4 C3 C2 126.71(12) . . ?
C4 C3 C8 117.54(12) . . ?
C8 C3 C2 115.75(11) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.16(13) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.33(13) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.80(13) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.34(13) . . ?
C8 C7 H7 120.8 . . ?
C3 C8 P1 107.62(9) . . ?
C7 C8 P1 129.44(11) . . ?
C7 C8 C3 122.81(13) . . ?
C10 C9 C1 122.75(11) . . ?
C14 C9 C1 118.94(11) . . ?
C14 C9 C10 118.10(12) . . ?
C9 C10 P2 120.71(9) . . ?
C11 C10 P2 120.84(10) . . ?
C11 C10 C9 118.42(12) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.34(12) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.27(12) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.32(12) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.38(12) . . ?
C13 C14 H14 118.8 . . ?
P1 C15 H15 108.1 . . ?
C16 C15 P1 110.05(10) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 111.26(13) . . ?
C17 C15 P1 111.01(11) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.5 . . ?
C19 C18 P1 109.80(11) . . ?
C19 C18 H18 106.5 . . ?
C19 C18 C20 112.12(15) . . ?
C20 C18 P1 114.83(12) . . ?
C20 C18 H18 106.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 107.7 . . ?
C22 C21 P2 112.09(10) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 111.20(14) . . ?
C23 C21 P2 110.30(10) . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.8 . . ?
C25 C24 P2 114.15(11) . . ?
C25 C24 H24 106.8 . . ?
C26 C24 P2 111.85(10) . . ?
C26 C24 H24 106.8 . . ?
C26 C24 C25 110.06(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O27 C27 Mn 176.03(13) . . ?
O28 C28 Mn 172.74(15) . . ?
O29 C29 Mn 175.31(13) . . ?
Cl1 C51 Cl2 111.37(12) . . ?
Cl1 C51 H51A 109.4 . . ?
Cl1 C51 H51B 109.4 . . ?
Cl2 C51 H51A 109.4 . . ?
Cl2 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
Cl3A C61 Cl3B 112.1(3) . . ?
Cl3A C61 H61A 109.2 . . ?
Cl3A C61 H61B 109.2 . . ?
Cl3B C61 H61A 109.2 . . ?
Cl3B C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?

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
Mn P2 C10 C9 30.16(12) . . . . ?
Mn P2 C10 C11 -148.10(10) . . . . ?
Mn P2 C21 C22 51.77(11) . . . . ?
Mn P2 C21 C23 -72.72(12) . . . . ?
Mn P2 C24 C25 179.24(11) . . . . ?
Mn P2 C24 C26 -54.97(12) . . . . ?
Mn C2 C3 C4 9.61(19) . . . . ?
Mn C2 C3 C8 -170.92(9) . . . . ?
P1 C1 C2 Mn 164.83(7) . . . . ?
P1 C1 C2 C3 -7.36(13) . . . . ?
P1 C1 C9 C10 153.14(10) . . . . ?
P1 C1 C9 C14 -21.49(16) . . . . ?
P2 C10 C11 C12 176.83(11) . . . . ?
C1 P1 C8 C3 -7.86(10) . . . . ?
C1 P1 C8 C7 176.27(14) . . . . ?
C1 P1 C15 C16 42.68(12) . . . . ?
C1 P1 C15 C17 166.29(10) . . . . ?
C1 P1 C18 C19 -37.52(15) . . . . ?
C1 P1 C18 C20 89.89(14) . . . . ?
C1 C2 C3 C4 -178.02(13) . . . . ?
C1 C2 C3 C8 1.45(16) . . . . ?
C1 C9 C10 P2 11.35(17) . . . . ?
C1 C9 C10 C11 -170.34(12) . . . . ?
C1 C9 C14 C13 170.83(12) . . . . ?
C2 C1 C9 C10 -24.2(2) . . . . ?
C2 C1 C9 C14 161.14(13) . . . . ?
C2 C3 C4 C5 179.04(13) . . . . ?
C2 C3 C8 P1 5.20(14) . . . . ?
C2 C3 C8 C7 -178.60(13) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C4 C3 C8 P1 -175.28(10) . . . . ?
C4 C3 C8 C7 0.9(2) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 P1 175.04(11) . . . . ?
C6 C7 C8 C3 -0.3(2) . . . . ?
C8 P1 C1 C2 9.08(10) . . . . ?
C8 P1 C1 C9 -168.74(11) . . . . ?
C8 P1 C15 C16 -59.81(12) . . . . ?
C8 P1 C15 C17 63.80(12) . . . . ?
C8 P1 C18 C19 69.68(13) . . . . ?
C8 P1 C18 C20 -162.91(12) . . . . ?
C8 C3 C4 C5 -0.4(2) . . . . ?
C9 C1 C2 Mn -17.61(19) . . . . ?
C9 C1 C2 C3 170.20(12) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 P2 C21 C22 -68.49(12) . . . . ?
C10 P2 C21 C23 167.02(11) . . . . ?
C10 P2 C24 C25 -58.21(13) . . . . ?
C10 P2 C24 C26 67.59(12) . . . . ?
C10 C9 C14 C13 -4.06(19) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C11 C12 C13 C14 2.3(2) . . . . ?
C12 C13 C14 C9 0.7(2) . . . . ?
C14 C9 C10 P2 -173.97(10) . . . . ?
C14 C9 C10 C11 4.34(19) . . . . ?
C15 P1 C1 C2 -102.50(10) . . . . ?
C15 P1 C1 C9 79.68(12) . . . . ?
C15 P1 C8 C3 108.13(10) . . . . ?
C15 P1 C8 C7 -67.74(15) . . . . ?
C15 P1 C18 C19 -171.07(12) . . . . ?
C15 P1 C18 C20 -43.66(14) . . . . ?
C18 P1 C1 C2 125.43(11) . . . . ?
C18 P1 C1 C9 -52.40(13) . . . . ?
C18 P1 C8 C3 -131.61(10) . . . . ?
C18 P1 C8 C7 52.52(15) . . . . ?
C18 P1 C15 C16 179.43(10) . . . . ?
C18 P1 C15 C17 -56.95(13) . . . . ?
C21 P2 C10 C9 155.07(11) . . . . ?
C21 P2 C10 C11 -23.19(13) . . . . ?
C21 P2 C24 C25 49.62(14) . . . . ?
C21 P2 C24 C26 175.42(11) . . . . ?
C24 P2 C10 C9 -97.58(11) . . . . ?
C24 P2 C10 C11 84.16(12) . . . . ?
C24 P2 C21 C22 -177.81(11) . . . . ?
C24 P2 C21 C23 57.70(13) . . . . ?


_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_radiation_collimation    'monocapillary collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            CCD-PXL-KAF2
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_hw6
_database_code_depnum_ccdc_archive 'CCDC 2036103'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10

_audit_block_code                ba_hw6
_audit_block_refno               3243
_audit_block_usercomment         'HW096, irregular, black'

_audit_creation_method           
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H36 Cr O4 P2'
_chemical_formula_sum            'C30 H36 Cr O4 P2'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         574.53
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_diffrn_ambient_temperature      120(1)
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'
Cr Cr 0.3209 0.6236 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_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                   11.87864(15)
_cell_length_b                   15.68278(18)
_cell_length_c                   15.58857(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.7735(12)
_cell_angle_gamma                90
_cell_volume                     2832.13(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22261
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.1570
_cell_measurement_theta_min      2.4330
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 1 2 0.0759
-16 5 -1 0.1053
-8 9 -14 0.0965
0 -12 18 0.0738
5 5 19 0.0536
2 -21 -7 0.1089
-4 -22 1 0.0939
-11 1 19 0.0899
-9 11 17 0.0855
1 22 3 0.0966
11 9 -17 0.0970
1 -4 21 0.0604
-7 3 -17 0.1019
-16 -1 -3 0.1111
15 9 -2 0.0743
3 -14 -17 0.1312
16 -5 1 0.0731
-2 -21 7 0.0776
8 -19 -8 0.1056
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.175

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61874
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.430
_diffrn_reflns_theta_min         2.186
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  97.00   0.50    7.00    --   27.02  77.00 -30.00  200
  2  ω    -13.00  73.00   0.50    7.00    --   27.02-107.00-155.00  172
  3  ω    -42.00  48.00   0.50    7.00    --   27.02 -57.00  60.00  180
  4  ω     -3.00  97.00   0.50    7.00    --   27.02  77.00-150.00  200
  5  ω     -3.00  97.00   0.50    7.00    --   27.02  77.00  90.00  200
  6  ω    -20.00  69.00   0.50    7.00    --   27.02 -99.00 -30.00  178
  7  ω    -42.00  48.00   0.50    7.00    --   27.02 -57.00 -30.00  180
  8  ω      2.00  99.00   0.50    7.00    --   27.02  38.00 -30.00  194
  9  ω      2.00  27.00   0.50    7.00    --   27.02  38.00  90.00   50
 10  ω    -42.00  48.00   0.50    7.00    --   27.02 -57.00-150.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0522542000
_diffrn_orient_matrix_UB_12      0.0122934000
_diffrn_orient_matrix_UB_13      -0.0290000000
_diffrn_orient_matrix_UB_21      0.0071655000
_diffrn_orient_matrix_UB_22      0.0421088000
_diffrn_orient_matrix_UB_23      0.0169503000
_diffrn_orient_matrix_UB_31      0.0311068000
_diffrn_orient_matrix_UB_32      0.0109940000
_diffrn_orient_matrix_UB_33      -0.0323715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8822
_reflns_number_total             9755
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         9755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+1.8653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cr Cr 0.58781(2) 0.55550(2) 0.20000(2) 0.01027(5) Uani 1 1 d . . . . .
P1 P 0.27476(3) 0.61731(2) 0.32540(2) 0.01035(7) Uani 1 1 d . . . . .
P2 P 0.63337(3) 0.69829(2) 0.23412(2) 0.01155(7) Uani 1 1 d . . . . .
O27 O 0.80770(10) 0.50352(8) 0.14836(8) 0.0266(2) Uani 1 1 d . . . . .
O28 O 0.52154(9) 0.37048(7) 0.18491(7) 0.0209(2) Uani 1 1 d . . . . .
O29 O 0.68573(11) 0.50650(8) 0.38899(7) 0.0290(3) Uani 1 1 d . . . . .
O30 O 0.49943(12) 0.60374(8) 0.00836(7) 0.0312(3) Uani 1 1 d . . . . .
C1 C 0.41694(11) 0.63077(8) 0.30625(8) 0.0109(2) Uani 1 1 d . . . . .
C2 C 0.42957(11) 0.58403(8) 0.23401(8) 0.0105(2) Uani 1 1 d . . . . .
C3 C 0.31589(11) 0.54666(8) 0.18650(8) 0.0110(2) Uani 1 1 d . . . . .
C4 C 0.29425(12) 0.50017(8) 0.10835(8) 0.0136(2) Uani 1 1 d . . . . .
H4 H 0.355514 0.488165 0.080008 0.016 Uiso 1 1 calc R U . . .
C5 C 0.18274(12) 0.47114(9) 0.07152(9) 0.0161(2) Uani 1 1 d . . . . .
H5 H 0.169432 0.439454 0.018287 0.019 Uiso 1 1 calc R U . . .
C6 C 0.09092(12) 0.48758(9) 0.11102(9) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.015741 0.467383 0.084969 0.022 Uiso 1 1 calc R U . . .
C7 C 0.11010(12) 0.53395(9) 0.18916(9) 0.0164(2) Uani 1 1 d . . . . .
H7 H 0.048515 0.545818 0.217218 0.020 Uiso 1 1 calc R U . . .
C8 C 0.22135(11) 0.56247(8) 0.22516(8) 0.0124(2) Uani 1 1 d . . . . .
C9 C 0.50034(11) 0.68705(8) 0.36425(8) 0.0115(2) Uani 1 1 d . . . . .
C10 C 0.59246(11) 0.72892(8) 0.33718(8) 0.0127(2) Uani 1 1 d . . . . .
C11 C 0.65664(12) 0.78970(9) 0.39332(9) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.716452 0.819494 0.374408 0.021 Uiso 1 1 calc R U . . .
C12 C 0.63596(13) 0.80803(10) 0.47578(10) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.680596 0.849914 0.512242 0.024 Uiso 1 1 calc R U . . .
C13 C 0.54984(13) 0.76461(10) 0.50389(9) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.536095 0.775065 0.560725 0.023 Uiso 1 1 calc R U . . .
C14 C 0.48341(12) 0.70553(9) 0.44854(9) 0.0154(2) Uani 1 1 d . . . . .
H14 H 0.423963 0.676372 0.468562 0.018 Uiso 1 1 calc R U . . .
C15 C 0.18665(12) 0.71196(9) 0.33132(9) 0.0142(2) Uani 1 1 d . . . . .
H15 H 0.104493 0.694558 0.308475 0.017 Uiso 1 1 calc R U . . .
C16 C 0.21317(14) 0.77980(10) 0.26826(10) 0.0229(3) Uani 1 1 d . . . . .
H16A H 0.290519 0.803063 0.291304 0.034 Uiso 1 1 calc R U . . .
H16B H 0.156085 0.825754 0.262571 0.034 Uiso 1 1 calc R U . . .
H16C H 0.209910 0.754104 0.210458 0.034 Uiso 1 1 calc R U . . .
C17 C 0.19429(13) 0.74741(10) 0.42400(9) 0.0198(3) Uani 1 1 d . . . . .
H17A H 0.182538 0.701078 0.463286 0.030 Uiso 1 1 calc R U . . .
H17B H 0.134644 0.790967 0.422135 0.030 Uiso 1 1 calc R U . . .
H17C H 0.270592 0.772870 0.445864 0.030 Uiso 1 1 calc R U . . .
C18 C 0.26815(12) 0.54404(8) 0.41575(8) 0.0142(2) Uani 1 1 d . . . . .
H18 H 0.300148 0.574264 0.472370 0.017 Uiso 1 1 calc R U . . .
C19 C 0.14336(13) 0.51847(11) 0.41503(10) 0.0235(3) Uani 1 1 d . . . . .
H19A H 0.096549 0.569888 0.415306 0.035 Uiso 1 1 calc R U . . .
H19B H 0.141813 0.484155 0.467299 0.035 Uiso 1 1 calc R U . . .
H19C H 0.111943 0.485032 0.362038 0.035 Uiso 1 1 calc R U . . .
C20 C 0.34379(16) 0.46604(10) 0.41108(11) 0.0257(3) Uani 1 1 d . . . . .
H20A H 0.315047 0.436004 0.355420 0.039 Uiso 1 1 calc R U . . .
H20B H 0.341262 0.427729 0.460287 0.039 Uiso 1 1 calc R U . . .
H20C H 0.423528 0.484399 0.414556 0.039 Uiso 1 1 calc R U . . .
C21 C 0.56841(12) 0.78083(9) 0.15210(9) 0.0155(2) Uani 1 1 d . . . . .
H21 H 0.591845 0.766062 0.096126 0.019 Uiso 1 1 calc R U . . .
C22 C 0.43654(12) 0.77799(10) 0.13202(10) 0.0203(3) Uani 1 1 d . . . . .
H22A H 0.410355 0.719358 0.117909 0.030 Uiso 1 1 calc R U . . .
H22B H 0.405539 0.815101 0.081764 0.030 Uiso 1 1 calc R U . . .
H22C H 0.409186 0.797692 0.183498 0.030 Uiso 1 1 calc R U . . .
C23 C 0.61012(14) 0.87203(10) 0.17533(12) 0.0258(3) Uani 1 1 d . . . . .
H23A H 0.585980 0.890276 0.228658 0.039 Uiso 1 1 calc R U . . .
H23B H 0.576578 0.910254 0.126642 0.039 Uiso 1 1 calc R U . . .
H23C H 0.694504 0.873965 0.185577 0.039 Uiso 1 1 calc R U . . .
C24 C 0.78882(11) 0.72701(9) 0.25752(9) 0.0167(3) Uani 1 1 d . . . . .
H24 H 0.795858 0.787037 0.279704 0.020 Uiso 1 1 calc R U . . .
C25 C 0.85926(12) 0.67048(11) 0.32997(10) 0.0224(3) Uani 1 1 d . . . . .
H25A H 0.821514 0.668377 0.379837 0.034 Uiso 1 1 calc R U . . .
H25B H 0.937097 0.694131 0.349412 0.034 Uiso 1 1 calc R U . . .
H25C H 0.864259 0.612746 0.307052 0.034 Uiso 1 1 calc R U . . .
C26 C 0.83758(13) 0.72435(11) 0.17418(10) 0.0224(3) Uani 1 1 d . . . . .
H26A H 0.826238 0.667287 0.148066 0.034 Uiso 1 1 calc R U . . .
H26B H 0.920221 0.737624 0.189473 0.034 Uiso 1 1 calc R U . . .
H26C H 0.797392 0.766437 0.131806 0.034 Uiso 1 1 calc R U . . .
C27 C 0.72436(12) 0.52589(9) 0.16953(9) 0.0171(3) Uani 1 1 d . . . . .
C28 C 0.54373(11) 0.44242(9) 0.18717(8) 0.0143(2) Uani 1 1 d . . . . .
C29 C 0.64895(12) 0.52801(9) 0.31764(9) 0.0160(2) Uani 1 1 d . . . . .
C30 C 0.52991(13) 0.58504(9) 0.08111(9) 0.0173(3) Uani 1 1 d . . . . .


_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
Cr P2 2.3374(4) . ?
Cr C2 2.1108(13) . ?
Cr C27 1.8473(14) . ?
Cr C28 1.8474(14) . ?
Cr C29 1.8675(14) . ?
Cr C30 1.8864(14) . ?
P1 C1 1.7914(13) . ?
P1 C8 1.7736(13) . ?
P1 C15 1.8302(13) . ?
P1 C18 1.8328(13) . ?
P2 C10 1.8421(13) . ?
P2 C21 1.8627(14) . ?
P2 C24 1.8568(14) . ?
O27 C27 1.1647(17) . ?
O28 C28 1.1574(17) . ?
O29 C29 1.1519(17) . ?
O30 C30 1.1497(17) . ?
C1 C2 1.3793(17) . ?
C1 C9 1.4771(17) . ?
C2 C3 1.5078(17) . ?
C3 C4 1.3939(17) . ?
C3 C8 1.4089(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3983(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3934(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3905(18) . ?
C9 C10 1.4179(18) . ?
C9 C14 1.4028(17) . ?
C10 C11 1.4003(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3872(19) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.5280(19) . ?
C15 C17 1.5318(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.533(2) . ?
C18 C20 1.529(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.529(2) . ?
C21 C23 1.531(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(2) . ?
C24 C26 1.536(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Cr P2 85.06(4) . . ?
C27 Cr P2 97.30(5) . . ?
C27 Cr C2 177.63(6) . . ?
C27 Cr C29 91.24(6) . . ?
C27 Cr C30 87.67(6) . . ?
C28 Cr P2 171.95(4) . . ?
C28 Cr C2 89.07(5) . . ?
C28 Cr C27 88.56(6) . . ?
C28 Cr C29 85.64(6) . . ?
C28 Cr C30 95.53(6) . . ?
C29 Cr P2 88.71(4) . . ?
C29 Cr C2 88.67(5) . . ?
C29 Cr C30 178.37(6) . . ?
C30 Cr P2 90.23(4) . . ?
C30 Cr C2 92.48(6) . . ?
C1 P1 C15 118.92(6) . . ?
C1 P1 C18 113.83(6) . . ?
C8 P1 C1 94.42(6) . . ?
C8 P1 C15 109.91(6) . . ?
C8 P1 C18 107.77(6) . . ?
C15 P1 C18 110.34(6) . . ?
C10 P2 Cr 110.84(4) . . ?
C10 P2 C21 105.56(6) . . ?
C10 P2 C24 102.01(6) . . ?
C21 P2 Cr 118.01(5) . . ?
C24 P2 Cr 116.57(5) . . ?
C24 P2 C21 102.09(6) . . ?
C2 C1 P1 110.50(9) . . ?
C2 C1 C9 129.64(11) . . ?
C9 C1 P1 119.86(9) . . ?
C1 C2 Cr 125.55(9) . . ?
C1 C2 C3 111.12(11) . . ?
C3 C2 Cr 123.01(9) . . ?
C4 C3 C2 127.21(12) . . ?
C4 C3 C8 117.09(12) . . ?
C8 C3 C2 115.69(11) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.27(12) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.50(12) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.44(13) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.53(13) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 P1 107.37(9) . . ?
C7 C8 P1 129.38(10) . . ?
C7 C8 C3 123.17(12) . . ?
C10 C9 C1 123.49(11) . . ?
C14 C9 C1 118.76(11) . . ?
C14 C9 C10 117.58(12) . . ?
C9 C10 P2 120.57(9) . . ?
C11 C10 P2 120.68(10) . . ?
C11 C10 C9 118.60(12) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.35(13) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.13(13) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.49(13) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 H14 118.6 . . ?
C13 C14 C9 122.74(13) . . ?
C13 C14 H14 118.6 . . ?
P1 C15 H15 106.5 . . ?
C16 C15 P1 109.31(9) . . ?
C16 C15 H15 106.5 . . ?
C16 C15 C17 112.11(12) . . ?
C17 C15 P1 115.25(9) . . ?
C17 C15 H15 106.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 108.0 . . ?
C19 C18 P1 111.34(10) . . ?
C19 C18 H18 108.0 . . ?
C20 C18 P1 109.86(9) . . ?
C20 C18 H18 108.0 . . ?
C20 C18 C19 111.58(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 106.6 . . ?
C22 C21 P2 111.75(9) . . ?
C22 C21 H21 106.6 . . ?
C22 C21 C23 109.83(12) . . ?
C23 C21 P2 115.07(10) . . ?
C23 C21 H21 106.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 107.4 . . ?
C25 C24 P2 111.23(10) . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C26 111.20(12) . . ?
C26 C24 P2 111.83(10) . . ?
C26 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O27 C27 Cr 176.54(13) . . ?
O28 C28 Cr 175.05(12) . . ?
O29 C29 Cr 176.31(13) . . ?
O30 C30 Cr 177.04(14) . . ?

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
Cr P2 C10 C9 -27.78(12) . . . . ?
Cr P2 C10 C11 147.73(10) . . . . ?
Cr P2 C21 C22 58.88(11) . . . . ?
Cr P2 C21 C23 -174.98(9) . . . . ?
Cr P2 C24 C25 -54.21(11) . . . . ?
Cr P2 C24 C26 70.79(11) . . . . ?
Cr C2 C3 C4 -10.15(18) . . . . ?
Cr C2 C3 C8 171.25(9) . . . . ?
P1 C1 C2 Cr -165.57(7) . . . . ?
P1 C1 C2 C3 8.07(13) . . . . ?
P1 C1 C9 C10 -153.53(11) . . . . ?
P1 C1 C9 C14 21.58(16) . . . . ?
P2 C10 C11 C12 -173.15(12) . . . . ?
C1 P1 C8 C3 7.43(10) . . . . ?
C1 P1 C8 C7 -175.89(13) . . . . ?
C1 P1 C15 C16 33.94(12) . . . . ?
C1 P1 C15 C17 -93.37(11) . . . . ?
C1 P1 C18 C19 -166.41(10) . . . . ?
C1 P1 C18 C20 -42.28(12) . . . . ?
C1 C2 C3 C4 176.02(12) . . . . ?
C1 C2 C3 C8 -2.58(16) . . . . ?
C1 C9 C10 P2 -13.00(18) . . . . ?
C1 C9 C10 C11 171.40(12) . . . . ?
C1 C9 C14 C13 -172.99(13) . . . . ?
C2 C1 C9 C10 25.6(2) . . . . ?
C2 C1 C9 C14 -159.31(13) . . . . ?
C2 C3 C4 C5 -178.71(12) . . . . ?
C2 C3 C8 P1 -4.21(13) . . . . ?
C2 C3 C8 C7 178.86(12) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C3 C8 P1 177.05(10) . . . . ?
C4 C3 C8 C7 0.12(19) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 P1 -176.29(11) . . . . ?
C6 C7 C8 C3 -0.1(2) . . . . ?
C8 P1 C1 C2 -9.27(10) . . . . ?
C8 P1 C1 C9 170.00(10) . . . . ?
C8 P1 C15 C16 -73.14(11) . . . . ?
C8 P1 C15 C17 159.54(10) . . . . ?
C8 P1 C18 C19 -63.11(11) . . . . ?
C8 P1 C18 C20 61.02(12) . . . . ?
C8 C3 C4 C5 -0.12(19) . . . . ?
C9 C1 C2 Cr 15.25(19) . . . . ?
C9 C1 C2 C3 -171.11(12) . . . . ?
C9 C10 C11 C12 2.4(2) . . . . ?
C10 P2 C21 C22 -65.63(11) . . . . ?
C10 P2 C21 C23 60.51(12) . . . . ?
C10 P2 C24 C25 66.66(11) . . . . ?
C10 P2 C24 C26 -168.35(11) . . . . ?
C10 C9 C14 C13 2.4(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C12 C13 C14 C9 0.5(2) . . . . ?
C14 C9 C10 P2 171.85(10) . . . . ?
C14 C9 C10 C11 -3.75(19) . . . . ?
C15 P1 C1 C2 -124.93(9) . . . . ?
C15 P1 C1 C9 54.34(12) . . . . ?
C15 P1 C8 C3 130.38(9) . . . . ?
C15 P1 C8 C7 -52.94(14) . . . . ?
C15 P1 C18 C19 56.91(12) . . . . ?
C15 P1 C18 C20 -178.97(10) . . . . ?
C18 P1 C1 C2 102.37(10) . . . . ?
C18 P1 C1 C9 -78.36(11) . . . . ?
C18 P1 C8 C3 -109.33(9) . . . . ?
C18 P1 C8 C7 67.34(14) . . . . ?
C18 P1 C15 C16 168.14(10) . . . . ?
C18 P1 C15 C17 40.82(12) . . . . ?
C21 P2 C10 C9 101.11(11) . . . . ?
C21 P2 C10 C11 -83.39(12) . . . . ?
C21 P2 C24 C25 175.69(10) . . . . ?
C21 P2 C24 C26 -59.31(12) . . . . ?
C24 P2 C10 C9 -152.55(11) . . . . ?
C24 P2 C10 C11 22.96(13) . . . . ?
C24 P2 C21 C22 -171.92(10) . . . . ?
C24 P2 C21 C23 -45.79(12) . . . . ?
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_cell_oxdiff_length_a            11.8759(2)
_cell_oxdiff_length_b            15.6844(2)
_cell_oxdiff_length_c            15.5884(3)
_cell_oxdiff_angle_alpha         90.0315(14)
_cell_oxdiff_angle_beta          102.7382(16)
_cell_oxdiff_angle_gamma         90.0200(14)
_cell_oxdiff_volume              2832.13(9)
_cell_oxdiff_measurement_reflns_used 22261
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_measurement_specimen_support 'polyimid foil'
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
####################################################################### 
# 
# 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_ba_hw13_sq
_database_code_depnum_ccdc_archive 'CCDC 2036107'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08

_audit_block_code                ba_hw13
_audit_block_refno               3319
_audit_block_usercomment         'HW148, block, yellow'

_audit_creation_method           
;
encif (version 1.112)

encifer (version_id = 270009.64)

Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a3 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C45 H60 Cl N O2 P2 Pt'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         939.42
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
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'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.17660(19)
_cell_length_b                   11.59885(8)
_cell_length_c                   21.4296(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.9474(12)
_cell_angle_gamma                90
_cell_volume                     4096.41(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    57822
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      33.9190
_cell_measurement_theta_min      2.4710
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    3.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -15 14 0.0443
-12 0 30 0.0647
12 -1 -30 0.0626
5 15 -13 0.0477
23 -1 1 0.0266
-23 1 -1 0.0244
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            210353
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.806
_diffrn_reflns_theta_min         2.147
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00 103.00   1.00   20.00    --   32.43  77.00  30.00  101
  2  ω      2.00 103.00   1.00   20.00    --   32.43  77.00-150.00  101
  3  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00  60.00   98
  4  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 120.00  101
  5  ω    -38.00  62.00   1.00   20.00    --   32.43 -77.00  30.00  100
  6  ω      7.00 105.00   1.00   20.00    --   32.43  38.00   0.00   98
  7  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00-150.00   94
  8  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00-120.00   98
  9  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00 -30.00   94
 10  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 150.00  101
 11  ω      2.00 103.00   1.00   20.00    --   32.43  77.00 -60.00  101
 12  ω    -51.00  47.00   1.00   20.00    --  -25.00  37.00  69.00   98
 13  ω     -5.00  24.00   1.00   20.00    --   28.00  82.00  -5.47   29
 14  ω    -36.00  54.00   1.00   20.00    --   32.43 -57.00 -60.00   90
 15  ω    -40.00  58.00   1.00   20.00    --   32.43 -38.00-180.00   98
 16  ω     12.00 101.00   1.00   20.00    --   32.43  57.00-120.00   89
 17  ω      7.00 105.00   1.00   20.00    --   32.43  38.00 150.00   98
 18  ω      2.00 103.00   1.00   20.00    --   32.43  77.00-120.00  101
 19  φ      0.00  25.00   1.00   20.00 -15.79  32.43 -40.00    --    25
 20  ω    -20.00  74.00   1.00   20.00    --   32.43 -99.00 120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0429617000
_diffrn_orient_matrix_UB_12      -0.0004402000
_diffrn_orient_matrix_UB_13      0.0173990000
_diffrn_orient_matrix_UB_21      -0.0001268000
_diffrn_orient_matrix_UB_22      -0.0609691000
_diffrn_orient_matrix_UB_23      -0.0025401000
_diffrn_orient_matrix_UB_31      0.0026390000
_diffrn_orient_matrix_UB_32      0.0045870000
_diffrn_orient_matrix_UB_33      -0.0320000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14940
_reflns_number_total             17347
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SIR2019 (Giacovazzo et al., 2019)'
_refine_diff_density_max         2.467
_refine_diff_density_min         -2.656
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         17347
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+6.1104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O51, C52, C53, C54, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Pt Pt 0.63891(2) 0.53454(2) 0.32127(2) 0.01306(2) Uani 1 1 d . . . . .
P1 P 0.84644(3) 0.38098(5) 0.27416(3) 0.01488(9) Uani 1 1 d . . . . .
P2 P 0.60968(3) 0.61303(5) 0.21872(3) 0.01611(9) Uani 1 1 d . . . . .
N38 N 0.69272(11) 0.49541(16) 0.42720(9) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.77675(12) 0.49084(17) 0.27489(11) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.72548(12) 0.44809(16) 0.30114(10) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.73656(12) 0.32152(17) 0.31498(10) 0.0145(3) Uani 1 1 d . . . . .
C4 C 0.69159(12) 0.25237(18) 0.33904(11) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.649760 0.285091 0.348906 0.020 Uiso 1 1 calc R U . . .
C5 C 0.70824(14) 0.13493(19) 0.34859(12) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.677665 0.087875 0.365289 0.026 Uiso 1 1 calc R U . . .
C6 C 0.76905(14) 0.08531(19) 0.33404(13) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.778900 0.004753 0.340184 0.029 Uiso 1 1 calc R U . . .
C7 C 0.81552(13) 0.15291(19) 0.31056(12) 0.0211(4) Uani 1 1 d . . . . .
H7 H 0.857227 0.119786 0.300679 0.025 Uiso 1 1 calc R U . . .
C8 C 0.79898(12) 0.27055(17) 0.30203(11) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.77757(13) 0.61174(18) 0.25345(11) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.70546(14) 0.67850(18) 0.22798(11) 0.0187(4) Uani 1 1 d . . . . .
C11 C 0.71015(17) 0.7947(2) 0.21236(13) 0.0255(5) Uani 1 1 d . . . . .
H11 H 0.662362 0.840530 0.195850 0.031 Uiso 1 1 calc R U . . .
C12 C 0.78300(18) 0.8444(2) 0.22045(14) 0.0303(5) Uani 1 1 d . . . . .
H12 H 0.785001 0.923991 0.210701 0.036 Uiso 1 1 calc R U . . .
C13 C 0.85245(17) 0.7787(2) 0.24258(15) 0.0311(5) Uani 1 1 d . . . . .
H13 H 0.902067 0.812005 0.246773 0.037 Uiso 1 1 calc R U . . .
C14 C 0.84954(16) 0.6631(2) 0.25879(14) 0.0269(5) Uani 1 1 d . . . . .
H14 H 0.897596 0.617995 0.273835 0.032 Uiso 1 1 calc R U . . .
C15 C 0.95016(13) 0.4052(2) 0.33792(12) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.975455 0.463373 0.318563 0.025 Uiso 1 1 calc R U . . .
C16 C 0.95088(16) 0.4554(2) 0.40446(13) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.916747 0.524540 0.393599 0.045 Uiso 1 1 calc R U . . .
H16B H 1.006590 0.475739 0.435994 0.045 Uiso 1 1 calc R U . . .
H16C H 0.929769 0.397983 0.426266 0.045 Uiso 1 1 calc R U . . .
C17 C 1.00088(14) 0.2947(2) 0.35218(14) 0.0287(5) Uani 1 1 d . . . . .
H17A H 0.984854 0.242140 0.380059 0.043 Uiso 1 1 calc R U . . .
H17B H 1.058511 0.313937 0.377120 0.043 Uiso 1 1 calc R U . . .
H17C H 0.991720 0.257396 0.308483 0.043 Uiso 1 1 calc R U . . .
C18 C 0.84465(13) 0.3470(2) 0.19066(11) 0.0200(4) Uani 1 1 d . . . . .
H18 H 0.887009 0.287041 0.197982 0.024 Uiso 1 1 calc R U . . .
C19 C 0.86536(19) 0.4519(3) 0.15791(14) 0.0368(6) Uani 1 1 d . . . . .
H19A H 0.822806 0.510257 0.147295 0.055 Uiso 1 1 calc R U . . .
H19B H 0.869106 0.428423 0.115412 0.055 Uiso 1 1 calc R U . . .
H19C H 0.917450 0.484113 0.190032 0.055 Uiso 1 1 calc R U . . .
C20 C 0.76273(15) 0.2958(2) 0.14301(13) 0.0292(5) Uani 1 1 d . . . . .
H20A H 0.754430 0.223014 0.162345 0.044 Uiso 1 1 calc R U . . .
H20B H 0.761796 0.281595 0.097605 0.044 Uiso 1 1 calc R U . . .
H20C H 0.719387 0.349981 0.138496 0.044 Uiso 1 1 calc R U . . .
C21 C 0.53037(15) 0.7256(2) 0.18931(12) 0.0235(4) Uani 1 1 d . . . . .
H21 H 0.480482 0.685357 0.186648 0.028 Uiso 1 1 calc R U . . .
C22 C 0.54605(17) 0.8197(2) 0.24392(13) 0.0282(5) Uani 1 1 d . . . . .
H22A H 0.568746 0.784622 0.289801 0.042 Uiso 1 1 calc R U . . .
H22B H 0.494871 0.858355 0.235870 0.042 Uiso 1 1 calc R U . . .
H22C H 0.584523 0.876219 0.240931 0.042 Uiso 1 1 calc R U . . .
C23 C 0.50508(18) 0.7780(2) 0.11709(13) 0.0319(6) Uani 1 1 d . . . . .
H23A H 0.552681 0.811765 0.113689 0.048 Uiso 1 1 calc R U . . .
H23B H 0.464239 0.838091 0.109388 0.048 Uiso 1 1 calc R U . . .
H23C H 0.482228 0.717512 0.082266 0.048 Uiso 1 1 calc R U . . .
C24 C 0.58176(14) 0.5076(2) 0.14702(11) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.614202 0.436620 0.167471 0.025 Uiso 1 1 calc R U . . .
C25 C 0.60354(16) 0.5434(3) 0.08796(12) 0.0296(5) Uani 1 1 d . . . . .
H25A H 0.570595 0.609989 0.063942 0.044 Uiso 1 1 calc R U . . .
H25B H 0.592768 0.479055 0.055632 0.044 Uiso 1 1 calc R U . . .
H25C H 0.661155 0.563922 0.106571 0.044 Uiso 1 1 calc R U . . .
C26 C 0.49244(15) 0.4717(2) 0.12078(12) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.479496 0.456810 0.160045 0.042 Uiso 1 1 calc R U . . .
H26B H 0.483079 0.401648 0.092931 0.042 Uiso 1 1 calc R U . . .
H26C H 0.457719 0.533849 0.092607 0.042 Uiso 1 1 calc R U . . .
C27 C 0.55025(13) 0.59218(18) 0.35042(11) 0.0167(4) Uani 1 1 d . . . . .
C28 C 0.46941(13) 0.6232(2) 0.31056(12) 0.0216(4) Uani 1 1 d . . . . .
H28 H 0.450636 0.625778 0.261953 0.026 Uiso 1 1 calc R U . . .
C29 C 0.41527(15) 0.6504(2) 0.33877(13) 0.0271(5) Uani 1 1 d . . . . .
H29 H 0.360952 0.670945 0.309530 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44041(16) 0.6476(2) 0.40932(14) 0.0304(5) Uani 1 1 d . . . . .
H30 H 0.404113 0.668353 0.428887 0.036 Uiso 1 1 calc R U . . .
C31 C 0.51937(16) 0.6140(2) 0.45126(12) 0.0276(5) Uani 1 1 d . . . . .
H31 H 0.537111 0.610604 0.499743 0.033 Uiso 1 1 calc R U . . .
C32 C 0.57286(13) 0.58507(19) 0.42194(11) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.65383(13) 0.53892(19) 0.46394(10) 0.0184(4) Uani 1 1 d . . . . .
C34 C 0.69170(16) 0.5379(3) 0.53581(12) 0.0303(5) Uani 1 1 d . . . . .
H34 H 0.664771 0.569691 0.561394 0.036 Uiso 1 1 calc R U . . .
C35 C 0.76811(17) 0.4909(3) 0.56973(12) 0.0307(5) Uani 1 1 d . . . . .
H35 H 0.793749 0.489061 0.618594 0.037 Uiso 1 1 calc R U . . .
C36 C 0.80697(15) 0.4463(2) 0.53167(12) 0.0252(5) Uani 1 1 d . . . . .
H36 H 0.859527 0.413292 0.553890 0.030 Uiso 1 1 calc R U . . .
C37 C 0.76789(13) 0.45090(19) 0.46094(11) 0.0200(4) Uani 1 1 d . . . . .
H37 H 0.794920 0.421540 0.434828 0.024 Uiso 1 1 calc R U . . .
Cl Cl 1.06560(3) 0.57252(5) 0.28153(3) 0.02654(11) Uani 1 1 d . . . . .
O51 O 0.7232(2) -0.1197(3) 0.41359(18) 0.0853(10) Uani 1 1 d . . . . .
C52 C 0.7266(3) -0.1284(4) 0.4796(2) 0.0687(12) Uani 1 1 d . . . . .
H52A H 0.680940 -0.175852 0.478744 0.082 Uiso 1 1 calc R U . . .
H52B H 0.722697 -0.050915 0.497303 0.082 Uiso 1 1 calc R U . . .
C53 C 0.8033(3) -0.1818(5) 0.5236(3) 0.0923(18) Uani 1 1 d . . . . .
H53A H 0.795607 -0.238818 0.554707 0.111 Uiso 1 1 calc R U . . .
H53B H 0.842818 -0.122963 0.551742 0.111 Uiso 1 1 calc R U . . .
C54 C 0.8320(3) -0.2395(4) 0.4755(2) 0.0713(13) Uani 1 1 d . . . . .
H54A H 0.885152 -0.208151 0.481400 0.086 Uiso 1 1 calc R U . . .
H54B H 0.837386 -0.323672 0.483909 0.086 Uiso 1 1 calc R U . . .
C55 C 0.7697(3) -0.2147(3) 0.4063(2) 0.0691(13) Uani 1 1 d . . . . .
H55A H 0.795153 -0.193914 0.375115 0.083 Uiso 1 1 calc R U . . .
H55B H 0.734521 -0.282845 0.387237 0.083 Uiso 1 1 calc R U . . .


_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
Pt P2 2.2260(5) . ?
Pt N38 2.1078(17) . ?
Pt C2 2.0591(19) . ?
Pt C27 2.070(2) . ?
P1 C1 1.801(2) . ?
P1 C8 1.782(2) . ?
P1 C15 1.824(2) . ?
P1 C18 1.819(2) . ?
P2 C10 1.832(2) . ?
P2 C21 1.848(2) . ?
P2 C24 1.859(2) . ?
N38 C33 1.358(3) . ?
N38 C37 1.350(3) . ?
C1 C2 1.369(3) . ?
C1 C9 1.478(3) . ?
C2 C3 1.494(3) . ?
C3 C4 1.390(3) . ?
C3 C8 1.407(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C9 C10 1.419(3) . ?
C9 C14 1.397(3) . ?
C10 C11 1.400(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.535(3) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.528(4) . ?
C18 C20 1.526(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.537(3) . ?
C21 C23 1.541(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.534(3) . ?
C24 C26 1.535(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.400(3) . ?
C27 C32 1.412(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.403(3) . ?
C32 C33 1.465(3) . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(3) . ?
C37 H37 0.9500 . ?
O51 C52 1.393(5) . ?
O51 C55 1.437(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.450(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.496(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.465(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 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
N38 Pt P2 163.82(5) . . ?
C2 Pt P2 82.97(6) . . ?
C2 Pt N38 94.14(7) . . ?
C2 Pt C27 169.00(8) . . ?
C27 Pt P2 105.89(6) . . ?
C27 Pt N38 79.12(7) . . ?
C1 P1 C15 113.14(10) . . ?
C1 P1 C18 116.15(10) . . ?
C8 P1 C1 93.66(9) . . ?
C8 P1 C15 110.67(10) . . ?
C8 P1 C18 111.33(10) . . ?
C18 P1 C15 110.74(10) . . ?
C10 P2 Pt 104.03(7) . . ?
C10 P2 C21 108.24(11) . . ?
C10 P2 C24 106.14(10) . . ?
C21 P2 Pt 116.92(7) . . ?
C21 P2 C24 106.33(11) . . ?
C24 P2 Pt 114.54(8) . . ?
C33 N38 Pt 115.21(14) . . ?
C37 N38 Pt 124.34(14) . . ?
C37 N38 C33 119.23(18) . . ?
C2 C1 P1 110.52(15) . . ?
C2 C1 C9 124.72(18) . . ?
C9 C1 P1 124.69(15) . . ?
C1 C2 Pt 128.51(15) . . ?
C1 C2 C3 112.29(17) . . ?
C3 C2 Pt 119.20(13) . . ?
C4 C3 C2 126.10(18) . . ?
C4 C3 C8 118.68(18) . . ?
C8 C3 C2 115.22(17) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.60(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 H7 121.0 . . ?
C3 C8 P1 107.98(15) . . ?
C7 C8 P1 129.79(16) . . ?
C7 C8 C3 122.23(19) . . ?
C10 C9 C1 120.57(19) . . ?
C14 C9 C1 120.7(2) . . ?
C14 C9 C10 118.7(2) . . ?
C9 C10 P2 119.82(16) . . ?
C11 C10 P2 121.61(18) . . ?
C11 C10 C9 118.5(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(2) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
P1 C15 H15 107.7 . . ?
C16 C15 P1 110.82(16) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 P1 111.45(16) . . ?
C17 C15 H15 107.7 . . ?
C17 C15 C16 111.3(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 107.7 . . ?
C19 C18 P1 111.96(17) . . ?
C19 C18 H18 107.7 . . ?
C20 C18 P1 110.48(15) . . ?
C20 C18 H18 107.7 . . ?
C20 C18 C19 111.2(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 104.3 . . ?
C22 C21 P2 112.02(17) . . ?
C22 C21 H21 104.3 . . ?
C22 C21 C23 111.4(2) . . ?
C23 C21 P2 118.72(17) . . ?
C23 C21 H21 104.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 105.9 . . ?
C25 C24 P2 115.38(18) . . ?
C25 C24 H24 105.9 . . ?
C25 C24 C26 111.85(19) . . ?
C26 C24 P2 111.05(16) . . ?
C26 C24 H24 105.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Pt 130.50(16) . . ?
C28 C27 C32 115.31(19) . . ?
C32 C27 Pt 113.68(15) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C33 116.44(18) . . ?
C31 C32 C27 122.2(2) . . ?
C31 C32 C33 121.3(2) . . ?
N38 C33 C32 114.43(18) . . ?
N38 C33 C34 120.1(2) . . ?
C34 C33 C32 125.5(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(2) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 C35 118.7(2) . . ?
C37 C36 H36 120.7 . . ?
N38 C37 C36 122.7(2) . . ?
N38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C52 O51 C55 106.1(3) . . ?
O51 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
O51 C52 C53 108.1(4) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C52 C53 C54 105.2(4) . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 C53 105.3(4) . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
O51 C55 C54 106.2(4) . . ?
O51 C55 H55A 110.5 . . ?
O51 C55 H55B 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?

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
Pt P2 C10 C9 51.80(18) . . . . ?
Pt P2 C10 C11 -126.33(18) . . . . ?
Pt P2 C21 C22 50.9(2) . . . . ?
Pt P2 C21 C23 -176.95(18) . . . . ?
Pt P2 C24 C25 -149.73(15) . . . . ?
Pt P2 C24 C26 81.66(17) . . . . ?
Pt N38 C33 C32 11.9(2) . . . . ?
Pt N38 C33 C34 -167.61(19) . . . . ?
Pt N38 C37 C36 167.56(18) . . . . ?
Pt C2 C3 C4 2.0(3) . . . . ?
Pt C2 C3 C8 -177.82(14) . . . . ?
Pt C27 C28 C29 173.87(19) . . . . ?
Pt C27 C32 C31 -176.38(19) . . . . ?
Pt C27 C32 C33 -0.1(3) . . . . ?
P1 C1 C2 Pt 175.21(11) . . . . ?
P1 C1 C2 C3 -5.6(2) . . . . ?
P1 C1 C9 C10 153.28(17) . . . . ?
P1 C1 C9 C14 -27.7(3) . . . . ?
P2 C10 C11 C12 178.99(19) . . . . ?
N38 C33 C34 C35 -1.2(4) . . . . ?
C1 P1 C8 C3 -3.74(16) . . . . ?
C1 P1 C8 C7 175.7(2) . . . . ?
C1 P1 C15 C16 37.1(2) . . . . ?
C1 P1 C15 C17 161.63(16) . . . . ?
C1 P1 C18 C19 60.2(2) . . . . ?
C1 P1 C18 C20 -64.3(2) . . . . ?
C1 C2 C3 C4 -177.3(2) . . . . ?
C1 C2 C3 C8 2.9(3) . . . . ?
C1 C9 C10 P2 -2.1(3) . . . . ?
C1 C9 C10 C11 176.0(2) . . . . ?
C1 C9 C14 C13 -176.3(2) . . . . ?
C2 C1 C9 C10 -30.0(3) . . . . ?
C2 C1 C9 C14 149.0(2) . . . . ?
C2 C3 C4 C5 179.1(2) . . . . ?
C2 C3 C8 P1 1.3(2) . . . . ?
C2 C3 C8 C7 -178.2(2) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C3 C8 P1 -178.54(16) . . . . ?
C4 C3 C8 C7 1.9(3) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 P1 179.31(18) . . . . ?
C6 C7 C8 C3 -1.3(3) . . . . ?
C8 P1 C1 C2 5.51(17) . . . . ?
C8 P1 C1 C9 -177.37(19) . . . . ?
C8 P1 C15 C16 -66.5(2) . . . . ?
C8 P1 C15 C17 58.01(19) . . . . ?
C8 P1 C18 C19 165.80(18) . . . . ?
C8 P1 C18 C20 41.2(2) . . . . ?
C8 C3 C4 C5 -1.1(3) . . . . ?
C9 C1 C2 Pt -1.9(3) . . . . ?
C9 C1 C2 C3 177.33(19) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 P2 C21 C22 -66.09(19) . . . . ?
C10 P2 C21 C23 66.1(2) . . . . ?
C10 P2 C24 C25 -35.6(2) . . . . ?
C10 P2 C24 C26 -164.17(16) . . . . ?
C10 C9 C14 C13 2.8(4) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C14 -2.0(4) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
C14 C9 C10 P2 178.80(18) . . . . ?
C14 C9 C10 C11 -3.0(3) . . . . ?
C15 P1 C1 C2 -108.82(16) . . . . ?
C15 P1 C1 C9 68.3(2) . . . . ?
C15 P1 C8 C3 112.69(16) . . . . ?
C15 P1 C8 C7 -67.8(2) . . . . ?
C15 P1 C18 C19 -70.6(2) . . . . ?
C15 P1 C18 C20 164.80(17) . . . . ?
C18 P1 C1 C2 121.46(16) . . . . ?
C18 P1 C1 C9 -61.4(2) . . . . ?
C18 P1 C8 C3 -123.69(15) . . . . ?
C18 P1 C8 C7 55.8(2) . . . . ?
C18 P1 C15 C16 169.51(17) . . . . ?
C18 P1 C15 C17 -65.95(19) . . . . ?
C21 P2 C10 C9 176.81(17) . . . . ?
C21 P2 C10 C11 -1.3(2) . . . . ?
C21 P2 C24 C25 79.55(19) . . . . ?
C21 P2 C24 C26 -49.06(19) . . . . ?
C24 P2 C10 C9 -69.39(19) . . . . ?
C24 P2 C10 C11 112.5(2) . . . . ?
C24 P2 C21 C22 -179.76(17) . . . . ?
C24 P2 C21 C23 -47.6(2) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C27 C32 C33 N38 -7.9(3) . . . . ?
C27 C32 C33 C34 171.6(2) . . . . ?
C28 C27 C32 C31 -3.8(3) . . . . ?
C28 C27 C32 C33 172.6(2) . . . . ?
C28 C29 C30 C31 -1.9(4) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C31 C32 C27 2.0(4) . . . . ?
C30 C31 C32 C33 -174.1(2) . . . . ?
C31 C32 C33 N38 168.5(2) . . . . ?
C31 C32 C33 C34 -12.0(4) . . . . ?
C32 C27 C28 C29 2.8(3) . . . . ?
C32 C33 C34 C35 179.4(3) . . . . ?
C33 N38 C37 C36 0.8(3) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 N38 -1.1(4) . . . . ?
C37 N38 C33 C32 179.8(2) . . . . ?
C37 N38 C33 C34 0.3(3) . . . . ?
O51 C52 C53 C54 -18.7(6) . . . . ?
C52 O51 C55 C54 -29.3(5) . . . . ?
C52 C53 C54 C55 0.4(6) . . . . ?
C53 C54 C55 O51 17.2(5) . . . . ?
C55 O51 C52 C53 30.0(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 228 59 thf
2 0.665 0.201 0.477 16 1 ' '
3 1.000 0.500 -0.000 228 60 thf
4 0.665 0.299 0.977 16 1 ' '
5 0.335 0.701 0.023 17 1 ' '
6 0.335 0.799 0.523 17 1 ' '

_platon_squeeze_void_probe_radius 1.20
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.906
_cell_oxdiff_length_a            18.1774(3)
_cell_oxdiff_length_b            11.60075(17)
_cell_oxdiff_length_c            21.4288(3)
_cell_oxdiff_angle_alpha         90.0036(12)
_cell_oxdiff_angle_beta          114.9681(16)
_cell_oxdiff_angle_gamma         90.0171(13)
_cell_oxdiff_volume              4096.41(10)
_cell_oxdiff_measurement_reflns_used 57599
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_xray_symbol    K-L~2,3~
_computing_publication_material  
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'



####################################################################### 
# 
# 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_ba_jb69_sq
_database_code_depnum_ccdc_archive 'CCDC 2036106'
loop_
_audit_author_name
_audit_author_address
Wadepohl
;Uni Heidelberg
Germany
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-29

_audit_block_code                ba_jb69
_audit_block_refno               3067
_audit_block_usercomment         'js85, plate, yellow'

_audit_creation_method           
;
encif (version 1.121)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.07.31 svn.rc2a7746 for OlexSys, GUI svn.r6145)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 H55 Cl5 F6 P2 Rh Sb'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_chemical_formula_weight         1089.67
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      120(1)
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'
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.68119(10)
_cell_length_b                   24.5831(3)
_cell_length_c                   20.7842(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7728(11)
_cell_angle_gamma                90
_cell_volume                     4404.60(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29243
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.2540
_cell_measurement_theta_min      2.3620
_exptl_absorpt_coefficient_mu    1.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 32 10 0.0588
-10 -8 17 0.0502
10 8 -17 0.0502
1 -6 -29 0.0259
-1 6 29 0.0259
0 8 -28 0.0194
0 -8 28 0.0134
-12 -2 0 0.0599
12 2 0 0.0599
3 -34 -1 0.0436
0 34 -5 0.0540
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            128969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.873
_diffrn_reflns_theta_min         2.140
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00 -25.00   0.50   12.50    --    2.00 127.00 169.31   64
  2  ω     -6.00  73.00   0.50   12.50    --   19.75-116.00 -26.07  158
  3  ω    -53.00  47.00   0.50   12.50    --   19.75 -38.00-120.00  200
  4  ω    -12.00  91.00   0.50   12.50    --   19.75  77.00  90.00  206
  5  ω     -2.00  89.00   0.50   12.50    --   19.75  57.00  30.00  182
  6  ω    -49.00  41.00   0.50   12.50    --   19.75 -57.00  30.00  180
  7  ω    -12.00  91.00   0.50   12.50    --   19.75  77.00 -90.00  206
  8  ω    -51.00  51.00   0.50   12.50    --   19.75 -77.00 150.00  204
  9  ω    -49.00  41.00   0.50   12.50    --   19.75 -57.00 -30.00  180
 10  ω    -51.00  51.00   0.50   12.50    --   19.75 -77.00-120.00  204
 11  ω    -49.00  41.00   0.50   12.50    --   19.75 -57.00  60.00  180
 12  ω    -20.00  63.00   0.50   12.50    --   19.75 -99.00-180.00  166
 13  ω     -2.00  89.00   0.50   12.50    --   19.75  57.00-180.00  182
 14  ω      6.00  81.00   0.50   12.50    --   19.75-131.00 128.22  150
 15  φ      0.00 120.00   0.50   12.50  19.75  19.75  40.00    --   240
 16  φ      0.00  64.00   0.50   12.50  19.75  19.75 -60.00    --   128
 17  φ      0.00 120.00   0.50   12.50  19.75  19.75 -40.00    --   240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0435416000
_diffrn_orient_matrix_UB_12      0.0134236000
_diffrn_orient_matrix_UB_13      -0.0263635000
_diffrn_orient_matrix_UB_21      0.0435151000
_diffrn_orient_matrix_UB_22      0.0240874000
_diffrn_orient_matrix_UB_23      0.0073601000
_diffrn_orient_matrix_UB_31      0.0545871000
_diffrn_orient_matrix_UB_32      -0.0084848000
_diffrn_orient_matrix_UB_33      -0.0207884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8702
_reflns_number_total             11091
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file,
 see _platon_squeeze_.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-20xx (Sheldrick, 2015)'
_shelxl_version_number           2018/3
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         11091
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+21.7859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb-F1 \\sim Sb-F2 \\sim Sb-F3 \\sim Sb-F4 \\sim Sb-F5 \\sim Sb-F6
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F1-F5 \\sim F2-F3 \\sim F2-F5 \\sim F3-F4
\\sim F4-F5 \\sim F2-F6 \\sim F3-F6
 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 Sb, F1, F2, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C24(H24)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Sb Sb 0.45964(4) 0.04521(2) 0.65690(2) 0.04533(11) Uani 1 1 d D . . . .
F1 F 0.4122(5) 0.11799(15) 0.6473(3) 0.109(2) Uani 1 1 d D . . . .
F2 F 0.3412(7) 0.0380(2) 0.7261(3) 0.114(2) Uani 1 1 d D . . . .
F3 F 0.6324(7) 0.0603(3) 0.7107(4) 0.239(6) Uani 1 1 d D . . . .
F4 F 0.5619(8) 0.0477(2) 0.5857(3) 0.180(4) Uani 1 1 d D . . . .
F5 F 0.2748(6) 0.0289(2) 0.6052(3) 0.1079(18) Uani 1 1 d D . . . .
F6 F 0.5048(6) -0.02796(17) 0.6681(3) 0.115(2) Uani 1 1 d D . . . .
Rh Rh 0.10365(4) 0.29225(2) 0.38743(2) 0.02032(8) Uani 1 1 d . . . . .
Cl1 Cl -0.14648(13) 0.33352(5) 0.39769(6) 0.0333(2) Uani 1 1 d . . . . .
P1 P 0.01145(14) 0.10854(5) 0.35703(6) 0.0252(2) Uani 1 1 d . . . . .
P2 P 0.04313(12) 0.28911(4) 0.27757(5) 0.0195(2) Uani 1 1 d . . . . .
C1 C 0.0805(5) 0.17523(17) 0.3377(2) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.0350(5) 0.21264(17) 0.3805(2) 0.0216(8) Uani 1 1 d . . . . .
C3 C -0.0624(5) 0.18879(18) 0.4279(2) 0.0230(9) Uani 1 1 d . . . . .
C4 C -0.1307(5) 0.2166(2) 0.4759(2) 0.0283(9) Uani 1 1 d . . . . .
H4 H -0.111306 0.254348 0.482581 0.034 Uiso 1 1 calc R U . . .
C5 C -0.2270(6) 0.1890(2) 0.5139(2) 0.0350(11) Uani 1 1 d . . . . .
H5 H -0.272595 0.208143 0.546553 0.042 Uiso 1 1 calc R U . . .
C6 C -0.2574(6) 0.1334(2) 0.5045(2) 0.0364(11) Uani 1 1 d . . . . .
H6 H -0.325395 0.115122 0.529882 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1873(6) 0.1051(2) 0.4576(2) 0.0330(10) Uani 1 1 d . . . . .
H7 H -0.206127 0.067303 0.450878 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0903(5) 0.13281(19) 0.4211(2) 0.0282(9) Uani 1 1 d . . . . .
C9 C 0.1737(5) 0.18556(17) 0.2838(2) 0.0220(8) Uani 1 1 d . . . . .
C10 C 0.1727(5) 0.23702(17) 0.2529(2) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.2721(5) 0.24660(18) 0.2063(2) 0.0244(9) Uani 1 1 d . . . . .
H11 H 0.275988 0.281774 0.187634 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3657(5) 0.2054(2) 0.1867(2) 0.0311(10) Uani 1 1 d . . . . .
H12 H 0.432894 0.212430 0.154737 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3609(5) 0.1542(2) 0.2138(2) 0.0309(10) Uani 1 1 d . . . . .
H13 H 0.420966 0.125502 0.198968 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2685(5) 0.14457(18) 0.2626(2) 0.0276(9) Uani 1 1 d . . . . .
H14 H 0.269260 0.109604 0.282127 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1619(6) 0.05951(19) 0.3873(2) 0.0320(10) Uani 1 1 d . . . . .
H15 H 0.212613 0.046332 0.349381 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2861(7) 0.0858(2) 0.4348(3) 0.0481(14) Uani 1 1 d . . . . .
H16A H 0.333969 0.115873 0.413435 0.072 Uiso 1 1 calc R U . . .
H16B H 0.365427 0.058721 0.449467 0.072 Uiso 1 1 calc R U . . .
H16C H 0.239039 0.099688 0.472098 0.072 Uiso 1 1 calc R U . . .
C17 C 0.0905(8) 0.0102(2) 0.4177(3) 0.0551(17) Uani 1 1 d . . . . .
H17A H 0.042613 0.021831 0.455777 0.083 Uiso 1 1 calc R U . . .
H17B H 0.171772 -0.016626 0.430677 0.083 Uiso 1 1 calc R U . . .
H17C H 0.011476 -0.006194 0.385956 0.083 Uiso 1 1 calc R U . . .
C18 C -0.1235(6) 0.07556(19) 0.2958(3) 0.0353(11) Uani 1 1 d . . . . .
H18 H -0.159999 0.041817 0.316204 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2674(7) 0.1105(2) 0.2773(3) 0.0462(14) Uani 1 1 d . . . . .
H19A H -0.316129 0.119162 0.316221 0.069 Uiso 1 1 calc R U . . .
H19B H -0.341103 0.090541 0.246614 0.069 Uiso 1 1 calc R U . . .
H19C H -0.237278 0.144318 0.257067 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0478(8) 0.0572(2) 0.2369(3) 0.0480(14) Uani 1 1 d . . . . .
H20A H -0.007729 0.088987 0.215789 0.072 Uiso 1 1 calc R U . . .
H20B H -0.124798 0.038560 0.206346 0.072 Uiso 1 1 calc R U . . .
H20C H 0.037787 0.032267 0.250766 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0811(5) 0.35171(17) 0.2322(2) 0.0255(9) Uani 1 1 d . . . . .
H21 H 0.196334 0.356318 0.237466 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0162(6) 0.40211(18) 0.2637(2) 0.0334(11) Uani 1 1 d . . . . .
H22A H -0.097093 0.402625 0.254185 0.050 Uiso 1 1 calc R U . . .
H22B H 0.059407 0.435073 0.246330 0.050 Uiso 1 1 calc R U . . .
H22C H 0.044884 0.400713 0.310735 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0304(6) 0.3512(2) 0.1586(2) 0.0311(10) Uani 1 1 d . . . . .
H23A H 0.063638 0.317068 0.140147 0.047 Uiso 1 1 calc R U . . .
H23B H 0.078184 0.381934 0.138423 0.047 Uiso 1 1 calc R U . . .
H23C H -0.082751 0.354243 0.150504 0.047 Uiso 1 1 calc R U . . .
C24 C -0.1544(5) 0.26341(18) 0.2476(2) 0.0241(9) Uani 1 1 d . . . . .
H24 H -0.184387 0.237763 0.281337 0.029 Uiso 1 1 calc R U . . .
C25 C -0.2798(5) 0.3077(2) 0.2395(2) 0.0331(11) Uani 1 1 d . . . . .
H25A H -0.275638 0.329125 0.279400 0.050 Uiso 1 1 calc R U . . .
H25B H -0.382156 0.290667 0.230475 0.050 Uiso 1 1 calc R U . . .
H25C H -0.261704 0.331569 0.203360 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1577(5) 0.2305(2) 0.1848(2) 0.0311(10) Uani 1 1 d . . . . .
H26A H -0.129199 0.254145 0.150126 0.047 Uiso 1 1 calc R U . . .
H26B H -0.262334 0.216071 0.172745 0.047 Uiso 1 1 calc R U . . .
H26C H -0.083766 0.200367 0.191449 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3514(5) 0.28064(18) 0.4133(2) 0.0267(9) Uani 1 1 d . . . . .
C28 C 0.2792(5) 0.27372(19) 0.4725(2) 0.0277(9) Uani 1 1 d . . . . .
C29 C 0.2063(6) 0.3224(2) 0.4855(2) 0.0304(10) Uani 1 1 d . . . . .
C30 C 0.2385(6) 0.36234(19) 0.4371(2) 0.0308(10) Uani 1 1 d . . . . .
C31 C 0.3318(5) 0.33733(19) 0.3939(2) 0.0276(9) Uani 1 1 d . . . . .
C32 C 0.4599(5) 0.2424(2) 0.3861(2) 0.0321(10) Uani 1 1 d . . . . .
H32A H 0.437380 0.205107 0.398752 0.048 Uiso 1 1 calc R U . . .
H32B H 0.566920 0.251695 0.402825 0.048 Uiso 1 1 calc R U . . .
H32C H 0.446796 0.245226 0.338704 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2922(6) 0.2237(2) 0.5135(2) 0.0347(11) Uani 1 1 d . . . . .
H33A H 0.204201 0.221948 0.538952 0.052 Uiso 1 1 calc R U . . .
H33B H 0.389228 0.224893 0.542869 0.052 Uiso 1 1 calc R U . . .
H33C H 0.291872 0.191516 0.485732 0.052 Uiso 1 1 calc R U . . .
C34 C 0.1193(7) 0.3345(2) 0.5422(2) 0.0397(12) Uani 1 1 d . . . . .
H34A H 0.024056 0.354475 0.527252 0.060 Uiso 1 1 calc R U . . .
H34B H 0.184363 0.356624 0.573894 0.060 Uiso 1 1 calc R U . . .
H34C H 0.092632 0.300325 0.562530 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1906(6) 0.4210(2) 0.4386(3) 0.0380(12) Uani 1 1 d . . . . .
H35A H 0.211403 0.438888 0.398416 0.057 Uiso 1 1 calc R U . . .
H35B H 0.249542 0.439156 0.475649 0.057 Uiso 1 1 calc R U . . .
H35C H 0.079472 0.423227 0.442820 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4107(5) 0.3634(2) 0.3427(2) 0.0326(10) Uani 1 1 d . . . . .
H36A H 0.408884 0.338681 0.305553 0.049 Uiso 1 1 calc R U . . .
H36B H 0.518473 0.371437 0.359548 0.049 Uiso 1 1 calc R U . . .
H36C H 0.357060 0.397234 0.328893 0.049 Uiso 1 1 calc R U . . .
Cl11 Cl 0.1343(2) 0.47988(8) 0.60780(10) 0.0701(5) Uani 1 1 d . . . . .
Cl12 Cl 0.4664(2) 0.49373(9) 0.61554(12) 0.0803(6) Uani 1 1 d . . . . .
C41 C 0.2947(9) 0.5170(3) 0.6418(4) 0.070(2) Uani 1 1 d . . . . .
H41A H 0.279847 0.555851 0.630006 0.084 Uiso 1 1 calc R U . . .
H41B H 0.302786 0.514254 0.689645 0.084 Uiso 1 1 calc R U . . .


_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
Sb F1 1.842(4) . ?
Sb F2 1.873(4) . ?
Sb F3 1.800(5) . ?
Sb F4 1.814(5) . ?
Sb F5 1.866(4) . ?
Sb F6 1.850(4) . ?
Rh Cl1 2.4288(12) . ?
Rh P2 2.2831(11) . ?
Rh C2 2.046(4) . ?
Rh C27 2.174(4) . ?
Rh C28 2.240(4) . ?
Rh C29 2.252(4) . ?
Rh C30 2.263(5) . ?
Rh C31 2.259(4) . ?
P1 C1 1.807(4) . ?
P1 C8 1.785(5) . ?
P1 C15 1.833(5) . ?
P1 C18 1.816(5) . ?
P2 C10 1.818(4) . ?
P2 C21 1.854(4) . ?
P2 C24 1.865(4) . ?
C1 C2 1.369(6) . ?
C1 C9 1.479(6) . ?
C2 C3 1.492(6) . ?
C3 C4 1.398(6) . ?
C3 C8 1.401(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C9 C10 1.418(6) . ?
C9 C14 1.404(6) . ?
C10 C11 1.391(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(7) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.518(8) . ?
C15 C17 1.532(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.528(8) . ?
C18 C20 1.524(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.539(6) . ?
C21 C23 1.541(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.535(6) . ?
C24 C26 1.532(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.455(6) . ?
C27 C31 1.455(6) . ?
C27 C32 1.489(6) . ?
C28 C29 1.395(7) . ?
C28 C33 1.493(6) . ?
C29 C30 1.457(7) . ?
C29 C34 1.503(7) . ?
C30 C31 1.418(7) . ?
C30 C35 1.502(7) . ?
C31 C36 1.479(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Cl11 C41 1.744(8) . ?
Cl12 C41 1.744(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 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
F1 Sb F2 92.2(2) . . ?
F1 Sb F5 88.9(2) . . ?
F1 Sb F6 178.8(2) . . ?
F3 Sb F1 91.6(3) . . ?
F3 Sb F2 92.0(3) . . ?
F3 Sb F4 92.7(4) . . ?
F3 Sb F5 176.8(3) . . ?
F3 Sb F6 88.5(3) . . ?
F4 Sb F1 90.1(2) . . ?
F4 Sb F2 174.6(3) . . ?
F4 Sb F5 90.4(3) . . ?
F4 Sb F6 91.1(2) . . ?
F5 Sb F2 84.8(3) . . ?
F6 Sb F2 86.5(2) . . ?
F6 Sb F5 91.0(3) . . ?
P2 Rh Cl1 89.95(4) . . ?
C2 Rh Cl1 98.61(12) . . ?
C2 Rh P2 82.30(12) . . ?
C2 Rh C27 99.42(16) . . ?
C2 Rh C28 91.54(16) . . ?
C2 Rh C29 117.36(17) . . ?
C2 Rh C30 153.06(17) . . ?
C2 Rh C31 136.02(17) . . ?
C27 Rh Cl1 154.43(12) . . ?
C27 Rh P2 110.31(12) . . ?
C27 Rh C28 38.46(17) . . ?
C27 Rh C29 62.94(17) . . ?
C27 Rh C30 62.84(17) . . ?
C27 Rh C31 38.26(16) . . ?
C28 Rh Cl1 123.21(12) . . ?
C28 Rh P2 146.84(12) . . ?
C28 Rh C29 36.18(17) . . ?
C28 Rh C30 61.81(17) . . ?
C28 Rh C31 62.79(17) . . ?
C29 Rh Cl1 92.61(13) . . ?
C29 Rh P2 159.46(13) . . ?
C29 Rh C30 37.65(17) . . ?
C29 Rh C31 62.23(17) . . ?
C30 Rh Cl1 93.53(13) . . ?
C30 Rh P2 121.85(13) . . ?
C31 Rh Cl1 125.18(12) . . ?
C31 Rh P2 99.97(12) . . ?
C31 Rh C30 36.54(17) . . ?
C1 P1 C15 115.5(2) . . ?
C1 P1 C18 116.9(2) . . ?
C8 P1 C1 94.0(2) . . ?
C8 P1 C15 111.1(2) . . ?
C8 P1 C18 109.7(2) . . ?
C18 P1 C15 108.8(2) . . ?
C10 P2 Rh 103.22(14) . . ?
C10 P2 C21 106.7(2) . . ?
C10 P2 C24 104.03(19) . . ?
C21 P2 Rh 116.53(15) . . ?
C21 P2 C24 108.8(2) . . ?
C24 P2 Rh 116.09(15) . . ?
C2 C1 P1 109.6(3) . . ?
C2 C1 C9 127.0(4) . . ?
C9 C1 P1 123.3(3) . . ?
C1 C2 Rh 125.8(3) . . ?
C1 C2 C3 113.2(4) . . ?
C3 C2 Rh 120.8(3) . . ?
C4 C3 C2 126.9(4) . . ?
C4 C3 C8 118.0(4) . . ?
C8 C3 C2 115.1(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C3 C8 P1 108.0(3) . . ?
C7 C8 P1 129.3(4) . . ?
C7 C8 C3 122.7(4) . . ?
C10 C9 C1 121.5(4) . . ?
C14 C9 C1 120.5(4) . . ?
C14 C9 C10 118.1(4) . . ?
C9 C10 P2 118.1(3) . . ?
C11 C10 P2 122.2(3) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
P1 C15 H15 107.8 . . ?
C16 C15 P1 111.5(3) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 111.1(5) . . ?
C17 C15 P1 110.8(4) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18 106.5 . . ?
C19 C18 P1 111.5(4) . . ?
C19 C18 H18 106.5 . . ?
C20 C18 P1 113.0(4) . . ?
C20 C18 H18 106.5 . . ?
C20 C18 C19 112.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21 105.9 . . ?
C22 C21 P2 110.8(3) . . ?
C22 C21 H21 105.9 . . ?
C22 C21 C23 110.7(4) . . ?
C23 C21 P2 116.8(3) . . ?
C23 C21 H21 105.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24 106.5 . . ?
C25 C24 P2 114.1(3) . . ?
C25 C24 H24 106.5 . . ?
C26 C24 P2 112.8(3) . . ?
C26 C24 H24 106.5 . . ?
C26 C24 C25 109.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Rh 73.2(3) . . ?
C28 C27 C32 127.0(4) . . ?
C31 C27 Rh 74.1(2) . . ?
C31 C27 C28 107.3(4) . . ?
C31 C27 C32 124.0(4) . . ?
C32 C27 Rh 129.9(3) . . ?
C27 C28 Rh 68.3(2) . . ?
C27 C28 C33 124.6(4) . . ?
C29 C28 Rh 72.4(3) . . ?
C29 C28 C27 108.4(4) . . ?
C29 C28 C33 126.9(4) . . ?
C33 C28 Rh 128.1(3) . . ?
C28 C29 Rh 71.5(3) . . ?
C28 C29 C30 108.4(4) . . ?
C28 C29 C34 127.2(5) . . ?
C30 C29 Rh 71.6(3) . . ?
C30 C29 C34 124.3(4) . . ?
C34 C29 Rh 126.4(3) . . ?
C29 C30 Rh 70.8(3) . . ?
C29 C30 C35 123.8(4) . . ?
C31 C30 Rh 71.6(3) . . ?
C31 C30 C29 108.4(4) . . ?
C31 C30 C35 127.6(5) . . ?
C35 C30 Rh 127.7(3) . . ?
C27 C31 Rh 67.7(2) . . ?
C27 C31 C36 124.4(4) . . ?
C30 C31 Rh 71.9(3) . . ?
C30 C31 C27 107.3(4) . . ?
C30 C31 C36 128.0(4) . . ?
C36 C31 Rh 130.3(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl11 C41 H41A 109.3 . . ?
Cl11 C41 H41B 109.3 . . ?
Cl12 C41 Cl11 111.8(4) . . ?
Cl12 C41 H41A 109.3 . . ?
Cl12 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?

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
Rh P2 C10 C9 52.8(3) . . . . ?
Rh P2 C10 C11 -125.7(3) . . . . ?
Rh P2 C21 C22 -48.0(4) . . . . ?
Rh P2 C21 C23 -176.0(3) . . . . ?
Rh P2 C24 C25 88.8(3) . . . . ?
Rh P2 C24 C26 -145.0(3) . . . . ?
Rh C2 C3 C4 7.3(6) . . . . ?
Rh C2 C3 C8 -174.7(3) . . . . ?
Rh C27 C28 C29 -61.6(3) . . . . ?
Rh C27 C28 C33 122.2(4) . . . . ?
Rh C27 C31 C30 61.3(3) . . . . ?
Rh C27 C31 C36 -124.5(4) . . . . ?
Rh C28 C29 C30 -62.4(3) . . . . ?
Rh C28 C29 C34 122.1(5) . . . . ?
Rh C29 C30 C31 -62.1(3) . . . . ?
Rh C29 C30 C35 123.0(5) . . . . ?
Rh C30 C31 C27 -58.6(3) . . . . ?
Rh C30 C31 C36 127.4(5) . . . . ?
P1 C1 C2 Rh 172.2(2) . . . . ?
P1 C1 C2 C3 -2.5(4) . . . . ?
P1 C1 C9 C10 153.7(3) . . . . ?
P1 C1 C9 C14 -27.6(6) . . . . ?
P2 C10 C11 C12 -177.6(3) . . . . ?
C1 P1 C8 C3 -3.1(3) . . . . ?
C1 P1 C8 C7 173.9(5) . . . . ?
C1 P1 C15 C16 41.6(5) . . . . ?
C1 P1 C15 C17 165.8(4) . . . . ?
C1 P1 C18 C19 -57.2(4) . . . . ?
C1 P1 C18 C20 70.6(4) . . . . ?
C1 C2 C3 C4 -177.7(4) . . . . ?
C1 C2 C3 C8 0.2(5) . . . . ?
C1 C9 C10 P2 -4.1(5) . . . . ?
C1 C9 C10 C11 174.4(4) . . . . ?
C1 C9 C14 C13 -177.6(4) . . . . ?
C2 C1 C9 C10 -27.2(6) . . . . ?
C2 C1 C9 C14 151.5(4) . . . . ?
C2 C3 C4 C5 175.9(4) . . . . ?
C2 C3 C8 P1 2.2(5) . . . . ?
C2 C3 C8 C7 -175.0(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C3 C8 P1 -179.7(3) . . . . ?
C4 C3 C8 C7 3.1(7) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 P1 -178.4(4) . . . . ?
C6 C7 C8 C3 -1.9(7) . . . . ?
C8 P1 C1 C2 3.3(3) . . . . ?
C8 P1 C1 C9 -177.5(4) . . . . ?
C8 P1 C15 C16 -63.8(4) . . . . ?
C8 P1 C15 C17 60.4(5) . . . . ?
C8 P1 C18 C19 48.1(4) . . . . ?
C8 P1 C18 C20 175.9(4) . . . . ?
C8 C3 C4 C5 -2.0(6) . . . . ?
C9 C1 C2 Rh -7.1(6) . . . . ?
C9 C1 C2 C3 178.2(4) . . . . ?
C9 C10 C11 C12 3.9(6) . . . . ?
C10 P2 C21 C22 -162.7(3) . . . . ?
C10 P2 C21 C23 69.3(4) . . . . ?
C10 P2 C24 C25 -158.6(3) . . . . ?
C10 P2 C24 C26 -32.3(4) . . . . ?
C10 C9 C14 C13 1.2(7) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C14 -3.1(7) . . . . ?
C12 C13 C14 C9 2.6(7) . . . . ?
C14 C9 C10 P2 177.1(3) . . . . ?
C14 C9 C10 C11 -4.4(6) . . . . ?
C15 P1 C1 C2 -112.3(3) . . . . ?
C15 P1 C1 C9 66.9(4) . . . . ?
C15 P1 C8 C3 116.3(3) . . . . ?
C15 P1 C8 C7 -66.8(5) . . . . ?
C15 P1 C18 C19 169.7(4) . . . . ?
C15 P1 C18 C20 -62.5(4) . . . . ?
C18 P1 C1 C2 117.7(3) . . . . ?
C18 P1 C1 C9 -63.0(4) . . . . ?
C18 P1 C8 C3 -123.5(3) . . . . ?
C18 P1 C8 C7 53.4(5) . . . . ?
C18 P1 C15 C16 175.4(4) . . . . ?
C18 P1 C15 C17 -60.4(5) . . . . ?
C21 P2 C10 C9 176.2(3) . . . . ?
C21 P2 C10 C11 -2.3(4) . . . . ?
C21 P2 C24 C25 -45.0(4) . . . . ?
C21 P2 C24 C26 81.2(4) . . . . ?
C24 P2 C10 C9 -68.8(4) . . . . ?
C24 P2 C10 C11 112.7(4) . . . . ?
C24 P2 C21 C22 85.6(3) . . . . ?
C24 P2 C21 C23 -42.4(4) . . . . ?
C27 C28 C29 Rh 59.0(3) . . . . ?
C27 C28 C29 C30 -3.4(5) . . . . ?
C27 C28 C29 C34 -178.9(4) . . . . ?
C28 C27 C31 Rh -66.2(3) . . . . ?
C28 C27 C31 C30 -5.0(5) . . . . ?
C28 C27 C31 C36 169.3(4) . . . . ?
C28 C29 C30 Rh 62.4(3) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C28 C29 C30 C35 -174.6(4) . . . . ?
C29 C30 C31 Rh 61.6(3) . . . . ?
C29 C30 C31 C27 2.9(5) . . . . ?
C29 C30 C31 C36 -171.0(4) . . . . ?
C31 C27 C28 Rh 66.8(3) . . . . ?
C31 C27 C28 C29 5.2(5) . . . . ?
C31 C27 C28 C33 -171.0(4) . . . . ?
C32 C27 C28 Rh -127.7(5) . . . . ?
C32 C27 C28 C29 170.7(4) . . . . ?
C32 C27 C28 C33 -5.5(7) . . . . ?
C32 C27 C31 Rh 127.7(4) . . . . ?
C32 C27 C31 C30 -171.1(4) . . . . ?
C32 C27 C31 C36 3.2(7) . . . . ?
C33 C28 C29 Rh -124.8(5) . . . . ?
C33 C28 C29 C30 172.7(4) . . . . ?
C33 C28 C29 C34 -2.7(8) . . . . ?
C34 C29 C30 Rh -122.0(5) . . . . ?
C34 C29 C30 C31 175.9(4) . . . . ?
C34 C29 C30 C35 1.0(7) . . . . ?
C35 C30 C31 Rh -123.8(5) . . . . ?
C35 C30 C31 C27 177.6(4) . . . . ?
C35 C30 C31 C36 3.6(8) . . . . ?

