# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1532071'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2013-05-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H52 P2 Y2'
_chemical_formula_sum            'C34 H52 P2 Y2'
_chemical_formula_weight         700.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H26 P Y'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8703(3)
_cell_length_b                   8.67704(8)
_cell_length_c                   24.2103(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.647(2)
_cell_angle_gamma                90.00
_cell_volume                     3325.45(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33447
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3140
_cell_measurement_theta_min      4.1090
_exptl_absorpt_coefficient_mu    5.708
_exptl_absorpt_correction_T_max  1.037
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.1274
_exptl_crystal_size_mid          0.0891
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58794
_diffrn_reflns_theta_full        71.9829
_diffrn_reflns_theta_max         76.5746
_diffrn_reflns_theta_min         4.12
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.6228
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -49.00   25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -30.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   30.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   14.00   56.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   13.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   81.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega   63.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   16.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 15 omega   27.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00   96.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   90.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   67.0000   82.4803 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   89.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
 25 omega  118.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 26 omega  113.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega  115.00  143.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  172.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  177.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 35 omega  109.00  140.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 37 omega   41.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
 38 omega   40.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   86.00  151.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 41 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 42 omega   82.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 43 omega   89.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 44 omega   89.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   85.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 47 omega   34.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 48 omega  118.00  171.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 49 omega   41.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   85.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 52 omega  118.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 53 omega   81.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 54 omega   85.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 55 omega   84.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   65.0000  150.2757 25

#__ type_ start__ end____ width___ exp.time_
 56 omega   83.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000 -126.6934 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   43.0000   24.3029 89

#__ type_ start__ end____ width___ exp.time_
 58 omega -107.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -61.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 59 omega  -50.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 83

#__ type_ start__ end____ width___ exp.time_
 60 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 61 omega   55.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488 -178.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
 62 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 63 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 64 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 65 omega   18.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 66 omega   23.00  114.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 67 omega   13.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 68 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 69 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 70 omega   18.00  112.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
 71 omega   13.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 72 omega   57.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 73 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 74 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 75 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 76 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 77 omega   40.00  141.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 78 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 79 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 80 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 81 omega   90.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 82 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 83 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 84 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 85 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 86 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 87 omega   85.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 88 omega   81.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 89 omega   31.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 90 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 91 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -49.2326 89

#__ type_ start__ end____ width___ exp.time_
 92 omega   89.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -120.0000 89

#__ type_ start__ end____ width___ exp.time_
 93 omega   94.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0107826000
_diffrn_orient_matrix_UB_12      -0.1763125000
_diffrn_orient_matrix_UB_13      0.0062727000
_diffrn_orient_matrix_UB_21      0.0441396000
_diffrn_orient_matrix_UB_22      0.0024945000
_diffrn_orient_matrix_UB_23      -0.0415789000
_diffrn_orient_matrix_UB_31      0.0860603000
_diffrn_orient_matrix_UB_32      0.0208011000
_diffrn_orient_matrix_UB_33      0.0582441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3114
_reflns_number_total             3272
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0155P)²+4.9622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0395
_refine_special_details          
;
 Disorder of one cp- and corresponding i-propylgroup on two positions (88:12).

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.631216(7) 1.013735(14) 0.596206(5) 0.01582(4) Uani 1 1 d . . .
P1 P 0.53196(2) 0.85671(4) 0.422704(16) 0.01685(8) Uani 1 1 d . . .
C1 C 0.7165(2) 1.2727(3) 0.63668(11) 0.0269(6) Uani 0.883(4) 1 d P A 1
H1 H 0.7284 1.3024 0.6768 0.032 Uiso 0.883(4) 1 calc PR A 1
C2 C 0.76733(12) 1.1783(3) 0.62085(13) 0.0306(5) Uani 0.883(4) 1 d P A 1
H2 H 0.8189 1.1352 0.6485 0.037 Uiso 0.883(4) 1 calc PR A 1
C3 C 0.72663(17) 1.1603(2) 0.55582(12) 0.0253(5) Uani 0.883(4) 1 d P A 1
H3 H 0.7465 1.1027 0.5329 0.030 Uiso 0.883(4) 1 calc PR A 1
C4 C 0.65096(17) 1.2440(2) 0.53134(9) 0.0245(5) Uani 0.883(4) 1 d P A 1
H4 H 0.6117 1.2517 0.4894 0.029 Uiso 0.883(4) 1 calc PR A 1
C5 C 0.64489(13) 1.3146(2) 0.58165(13) 0.0260(5) Uani 0.883(4) 1 d P A 1
H5 H 0.6011 1.3776 0.5788 0.031 Uiso 0.883(4) 1 calc PR A 1
C1B C 0.6948(10) 1.2959(18) 0.6305(6) 0.019(6) Uiso 0.117(4) 1 d PG A 2
H1B H 0.6821 1.3460 0.6590 0.023 Uiso 0.117(4) 1 calc PR A 2
C2B C 0.7657(8) 1.1991(17) 0.6451(6) 0.036(5) Uiso 0.117(4) 1 d PG A 2
H2B H 0.8074 1.1746 0.6850 0.043 Uiso 0.117(4) 1 calc PR A 2
C3B C 0.7615(9) 1.1462(13) 0.5883(9) 0.028(4) Uiso 0.117(4) 1 d PG A 2
H3B H 0.8001 1.0810 0.5843 0.034 Uiso 0.117(4) 1 calc PR A 2
C4B C 0.6881(11) 1.2103(16) 0.5385(5) 0.017(3) Uiso 0.117(4) 1 d PG A 2
H4B H 0.6702 1.1945 0.4962 0.020 Uiso 0.117(4) 1 calc PR A 2
C5B C 0.6469(7) 1.3029(17) 0.5645(7) 0.018(5) Uiso 0.117(4) 1 d PG A 2
H5B H 0.5973 1.3583 0.5423 0.021 Uiso 0.117(4) 1 calc PR A 2
C6 C 0.64954(10) 0.92748(19) 0.70692(7) 0.0271(3) Uani 1 1 d . A .
H6 H 0.6238 0.9888 0.7247 0.033 Uiso 1 1 calc R . .
C7 C 0.73142(11) 0.9467(2) 0.71446(7) 0.0296(4) Uani 1 1 d . A .
H7 H 0.7696 1.0227 0.7381 0.035 Uiso 1 1 calc R . .
C8 C 0.74586(11) 0.8308(2) 0.67989(7) 0.0322(4) Uani 1 1 d . A .
H8 H 0.7950 0.8176 0.6763 0.039 Uiso 1 1 calc R . .
C9 C 0.67335(12) 0.73898(19) 0.65188(7) 0.0324(4) Uani 1 1 d . A .
H9 H 0.6663 0.6529 0.6270 0.039 Uiso 1 1 calc R . .
C10 C 0.61274(11) 0.79962(19) 0.66790(7) 0.0309(4) Uani 1 1 d . A .
H10 H 0.5584 0.7620 0.6550 0.037 Uiso 1 1 calc R . .
C11 C 0.58370(9) 0.83305(17) 0.50594(6) 0.0193(3) Uani 1 1 d . A .
H11A H 0.6344 0.7758 0.5142 0.023 Uiso 1 1 calc R . .
H11B H 0.5478 0.7606 0.5131 0.023 Uiso 1 1 calc R . .
C12 C 0.60598(9) 0.97427(18) 0.40545(7) 0.0214(3) Uani 1 1 d . A .
H12 H 0.6092 1.0761 0.4239 0.026 Uiso 1 1 calc R . .
C13 C 0.69616(10) 0.9103(2) 0.43497(7) 0.0286(3) Uani 1 1 d . . .
H13A H 0.6975 0.8184 0.4134 0.043 Uiso 1 1 calc R A .
H13B H 0.7141 0.8867 0.4780 0.043 Uiso 1 1 calc R . .
H13C H 0.7334 0.9858 0.4320 0.043 Uiso 1 1 calc R . .
C14 C 0.57444(11) 0.9997(2) 0.33539(7) 0.0287(4) Uani 1 1 d . . .
H14A H 0.5195 1.0464 0.3175 0.043 Uiso 1 1 calc R A .
H14B H 0.5711 0.9024 0.3155 0.043 Uiso 1 1 calc R . .
H14C H 0.6130 1.0662 0.3293 0.043 Uiso 1 1 calc R . .
C15 C 0.53662(15) 0.6731(2) 0.38181(9) 0.0226(4) Uani 0.883(4) 1 d P A 1
H15 H 0.5833 0.6871 0.3717 0.027 Uiso 0.883(4) 1 calc PR A 1
C16 C 0.45723(10) 0.65083(19) 0.31943(7) 0.0282(3) Uani 0.883(4) 1 d P A 1
H16A H 0.4098 0.6306 0.3268 0.042 Uiso 0.883(4) 1 calc PR A 1
H16B H 0.4653 0.5653 0.2976 0.042 Uiso 0.883(4) 1 calc PR A 1
H16C H 0.4467 0.7425 0.2947 0.042 Uiso 0.883(4) 1 calc PR A 1
C17 C 0.55802(13) 0.5296(2) 0.42236(9) 0.0304(5) Uani 0.883(4) 1 d P A 1
H17A H 0.5129 0.5079 0.4323 0.046 Uiso 0.883(4) 1 calc PR A 1
H17B H 0.6094 0.5465 0.4602 0.046 Uiso 0.883(4) 1 calc PR A 1
H17C H 0.5652 0.4438 0.4002 0.046 Uiso 0.883(4) 1 calc PR A 1
C17B C 0.5916(10) 0.5649(18) 0.4050(7) 0.033(4) Uiso 0.117(4) 1 d P A 2
H17D H 0.6219 0.6110 0.3853 0.049 Uiso 0.117(4) 1 calc PR A 2
H17E H 0.5769 0.4609 0.3906 0.049 Uiso 0.117(4) 1 calc PR A 2
H17F H 0.6266 0.5649 0.4494 0.049 Uiso 0.117(4) 1 calc PR A 2
C15B C 0.5137(12) 0.655(2) 0.3893(9) 0.027(5) Uiso 0.117(4) 1 d P A 2
H15B H 0.4833 0.5991 0.4080 0.032 Uiso 0.117(4) 1 calc PR A 2
C16B C 0.45723(10) 0.65083(19) 0.31943(7) 0.0282(3) Uani 0.117(4) 1 d P A 2
H16D H 0.4743 0.5679 0.3015 0.042 Uiso 0.117(4) 1 calc PR A 2
H16E H 0.4619 0.7468 0.3015 0.042 Uiso 0.117(4) 1 calc PR A 2
H16F H 0.3997 0.6354 0.3110 0.042 Uiso 0.117(4) 1 calc PR A 2


_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
Y1 P1 2.9558(4) 5_676 ?
Y1 C1 2.636(2) . ?
Y1 C2 2.6390(18) . ?
Y1 C3 2.6510(17) . ?
Y1 C4 2.6640(17) . ?
Y1 C5 2.660(2) . ?
Y1 C1B 2.665(16) . ?
Y1 C2B 2.668(13) . ?
Y1 C3B 2.682(12) . ?
Y1 C4B 2.687(11) . ?
Y1 C5B 2.676(14) . ?
Y1 C6 2.6528(14) . ?
Y1 C7 2.6426(15) . ?
Y1 C8 2.6398(16) . ?
Y1 C9 2.6694(16) . ?
Y1 C10 2.6657(15) . ?
Y1 C11 2.4966(14) . ?
P1 Y1 2.9558(4) 5_676 ?
P1 C11 1.7968(14) . ?
P1 C12 1.8650(15) . ?
P1 C15 1.8978(19) . ?
P1 C15B 1.895(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(4) . ?
C1 C5 1.401(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.412(3) . ?
C5 H5 0.9300 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.4200 . ?
C1B C5B 1.4200 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.4200 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.4200 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.4200 . ?
C5B H5B 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.398(2) . ?
C6 C10 1.407(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(2) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C13 1.532(2) . ?
C12 C14 1.535(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.531(2) . ?
C15 C17 1.521(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C17B C15B 1.48(2) . ?
C15B H15B 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
C1 Y1 P1 95.30(8) . 5_676 ?
C1 Y1 C2 30.82(8) . . ?
C1 Y1 C3 50.80(6) . . ?
C1 Y1 C4 50.79(6) . . ?
C1 Y1 C5 30.68(8) . . ?
C1 Y1 C1B 8.6(3) . . ?
C1 Y1 C2B 22.3(3) . . ?
C1 Y1 C3B 44.7(3) . . ?
C1 Y1 C4B 50.1(3) . . ?
C1 Y1 C5B 35.7(3) . . ?
C1 Y1 C6 94.93(6) . . ?
C1 Y1 C7 78.49(7) . . ?
C1 Y1 C8 96.78(9) . . ?
C1 Y1 C9 126.49(8) . . ?
C1 Y1 C10 125.25(6) . . ?
C2 Y1 P1 124.67(5) . 5_676 ?
C2 Y1 C3 30.77(6) . . ?
C2 Y1 C4 50.74(7) . . ?
C2 Y1 C5 50.76(6) . . ?
C2 Y1 C1B 38.5(3) . . ?
C2 Y1 C2B 13.6(3) . . ?
C2 Y1 C3B 17.2(3) . . ?
C2 Y1 C4B 40.7(3) . . ?
C2 Y1 C5B 49.4(3) . . ?
C2 Y1 C6 104.80(7) . . ?
C2 Y1 C7 77.53(7) . . ?
C2 Y1 C8 81.15(6) . . ?
C2 Y1 C9 110.77(6) . . ?
C2 Y1 C10 127.56(7) . . ?
C3 Y1 P1 121.17(6) . 5_676 ?
C3 Y1 C4 30.57(6) . . ?
C3 Y1 C5 50.66(7) . . ?
C3 Y1 C1B 54.5(3) . . ?
C3 Y1 C2B 43.4(3) . . ?
C3 Y1 C3B 16.2(4) . . ?
C3 Y1 C4B 16.3(3) . . ?
C3 Y1 C5B 43.4(3) . . ?
C3 Y1 C6 135.15(7) . . ?
C3 Y1 C9 122.39(7) . . ?
C3 Y1 C10 150.43(8) . . ?
C4 Y1 P1 90.83(6) . 5_676 ?
C4 Y1 C1B 48.7(3) . . ?
C4 Y1 C2B 58.1(2) . . ?
C4 Y1 C3B 43.9(3) . . ?
C4 Y1 C4B 14.4(4) . . ?
C4 Y1 C5B 21.2(3) . . ?
C4 Y1 C9 152.13(7) . . ?
C4 Y1 C10 175.49(6) . . ?
C5 Y1 P1 75.58(5) . 5_676 ?
C5 Y1 C4 30.75(6) . . ?
C5 Y1 C1B 24.1(3) . . ?
C5 Y1 C2B 49.3(3) . . ?
C5 Y1 C3B 55.5(2) . . ?
C5 Y1 C4B 39.5(3) . . ?
C5 Y1 C5B 9.5(3) . . ?
C5 Y1 C9 157.14(7) . . ?
C5 Y1 C10 144.77(7) . . ?
C1B Y1 P1 86.9(3) . 5_676 ?
C1B Y1 C2B 30.88(15) . . ?
C1B Y1 C3B 50.90(16) . . ?
C1B Y1 C4B 50.85(17) . . ?
C1B Y1 C5B 30.84(16) . . ?
C1B Y1 C9 133.1(4) . . ?
C1B Y1 C10 127.0(3) . . ?
C2B Y1 P1 117.4(4) . 5_676 ?
C2B Y1 C3B 30.78(12) . . ?
C2B Y1 C4B 50.81(14) . . ?
C2B Y1 C5B 50.92(19) . . ?
C2B Y1 C9 109.2(3) . . ?
C3B Y1 P1 130.7(2) . 5_676 ?
C3B Y1 C4B 30.67(11) . . ?
C4B Y1 P1 105.2(4) . 5_676 ?
C5B Y1 P1 80.0(3) . 5_676 ?
C5B Y1 C3B 50.79(14) . . ?
C5B Y1 C4B 30.71(12) . . ?
C6 Y1 P1 85.08(4) . 5_676 ?
C6 Y1 C4 145.01(5) . . ?
C6 Y1 C5 115.77(7) . . ?
C6 Y1 C1B 96.3(3) . . ?
C6 Y1 C2B 93.3(3) . . ?
C6 Y1 C3B 119.3(4) . . ?
C6 Y1 C4B 143.7(3) . . ?
C6 Y1 C5B 125.0(4) . . ?
C6 Y1 C9 50.52(5) . . ?
C6 Y1 C10 30.68(5) . . ?
C7 Y1 P1 112.04(4) . 5_676 ?
C7 Y1 C3 106.06(8) . . ?
C7 Y1 C4 126.53(6) . . ?
C7 Y1 C5 107.56(7) . . ?
C7 Y1 C1B 83.6(3) . . ?
C7 Y1 C2B 68.5(3) . . ?
C7 Y1 C3B 89.9(4) . . ?
C7 Y1 C4B 118.3(3) . . ?
C7 Y1 C5B 114.1(3) . . ?
C7 Y1 C6 30.61(5) . . ?
C7 Y1 C9 50.64(5) . . ?
C7 Y1 C10 50.77(6) . . ?
C8 Y1 P1 134.91(4) . 5_676 ?
C8 Y1 C3 99.70(8) . . ?
C8 Y1 C4 129.45(7) . . ?
C8 Y1 C5 127.25(7) . . ?
C8 Y1 C1B 104.3(4) . . ?
C8 Y1 C2B 78.7(3) . . ?
C8 Y1 C3B 85.5(3) . . ?
C8 Y1 C4B 115.8(4) . . ?
C8 Y1 C5B 129.5(3) . . ?
C8 Y1 C6 50.72(5) . . ?
C8 Y1 C7 30.89(5) . . ?
C8 Y1 C9 30.56(6) . . ?
C8 Y1 C10 50.78(6) . . ?
C9 Y1 P1 116.40(4) . 5_676 ?
C9 Y1 C3B 111.6(3) . . ?
C9 Y1 C4B 138.0(4) . . ?
C9 Y1 C5B 160.0(3) . . ?
C10 Y1 P1 87.39(4) . 5_676 ?
C10 Y1 C2B 119.3(3) . . ?
C10 Y1 C3B 136.0(4) . . ?
C10 Y1 C4B 166.5(4) . . ?
C10 Y1 C5B 154.3(4) . . ?
C10 Y1 C9 30.67(5) . . ?
C11 Y1 P1 101.12(3) . 5_676 ?
C11 Y1 C1 139.81(6) . . ?
C11 Y1 C2 116.17(7) . . ?
C11 Y1 C3 89.66(5) . . ?
C11 Y1 C4 92.25(5) . . ?
C11 Y1 C5 121.00(7) . . ?
C11 Y1 C1B 140.5(3) . . ?
C11 Y1 C2B 129.6(4) . . ?
C11 Y1 C3B 99.2(3) . . ?
C11 Y1 C4B 90.0(2) . . ?
C11 Y1 C5B 112.1(4) . . ?
C11 Y1 C6 122.66(5) . . ?
C11 Y1 C7 126.47(5) . . ?
C11 Y1 C8 97.00(5) . . ?
C11 Y1 C9 77.46(5) . . ?
C11 Y1 C10 92.16(5) . . ?
C11 P1 Y1 100.05(5) . 5_676 ?
C11 P1 C12 105.33(7) . . ?
C11 P1 C15 111.40(8) . . ?
C11 P1 C15B 105.7(6) . . ?
C12 P1 Y1 120.57(5) . 5_676 ?
C12 P1 C15 97.74(10) . . ?
C12 P1 C15B 114.2(6) . . ?
C15 P1 Y1 121.16(7) . 5_676 ?
C15B P1 Y1 108.9(6) . 5_676 ?
C15B P1 C15 16.5(6) . . ?
Y1 C1 H1 115.9 . . ?
C2 C1 Y1 74.72(12) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Y1 75.63(11) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.3(2) . . ?
Y1 C2 H2 116.5 . . ?
C1 C2 Y1 74.46(11) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 Y1 75.09(10) . . ?
C3 C2 H2 126.0 . . ?
Y1 C3 H3 116.8 . . ?
C2 C3 Y1 74.14(10) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Y1 75.23(10) . . ?
C4 C3 C2 108.24(17) . . ?
C4 C3 H3 125.9 . . ?
Y1 C4 H4 117.3 . . ?
C3 C4 Y1 74.20(10) . . ?
C3 C4 H4 126.1 . . ?
C3 C4 C5 107.77(17) . . ?
C5 C4 Y1 74.48(11) . . ?
C5 C4 H4 126.1 . . ?
Y1 C5 H5 117.5 . . ?
C1 C5 Y1 73.69(12) . . ?
C1 C5 C4 107.8(2) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Y1 74.77(11) . . ?
C4 C5 H5 126.1 . . ?
Y1 C1B H1B 116.4 . . ?
C2B C1B Y1 74.7(5) . . ?
C2B C1B H1B 126.0 . . ?
C2B C1B C5B 108.0 . . ?
C5B C1B Y1 75.0(5) . . ?
C5B C1B H1B 126.0 . . ?
Y1 C2B H2B 116.5 . . ?
C1B C2B Y1 74.4(5) . . ?
C1B C2B H2B 126.0 . . ?
C1B C2B C3B 108.0 . . ?
C3B C2B Y1 75.1(5) . . ?
C3B C2B H2B 126.0 . . ?
Y1 C3B H3B 117.1 . . ?
C2B C3B Y1 74.1(5) . . ?
C2B C3B H3B 126.0 . . ?
C4B C3B Y1 74.8(5) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B H3B 126.0 . . ?
Y1 C4B H4B 117.3 . . ?
C3B C4B Y1 74.5(5) . . ?
C3B C4B H4B 126.0 . . ?
C3B C4B C5B 108.0 . . ?
C5B C4B Y1 74.2(6) . . ?
C5B C4B H4B 126.0 . . ?
Y1 C5B H5B 116.9 . . ?
C1B C5B Y1 74.1(5) . . ?
C1B C5B H5B 126.0 . . ?
C4B C5B Y1 75.1(5) . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B H5B 126.0 . . ?
Y1 C6 H6 116.8 . . ?
C7 C6 Y1 74.29(9) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C10 108.47(15) . . ?
C10 C6 Y1 75.17(8) . . ?
C10 C6 H6 125.8 . . ?
Y1 C7 H7 116.5 . . ?
C6 C7 Y1 75.10(9) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.87(16) . . ?
C8 C7 Y1 74.45(9) . . ?
C8 C7 H7 126.1 . . ?
Y1 C8 H8 115.7 . . ?
C7 C8 Y1 74.66(9) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Y1 75.89(9) . . ?
C9 C8 C7 108.13(15) . . ?
C9 C8 H8 125.9 . . ?
Y1 C9 H9 117.9 . . ?
C8 C9 Y1 73.55(9) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.10(15) . . ?
C10 C9 Y1 74.52(9) . . ?
C10 C9 H9 125.9 . . ?
Y1 C10 H10 116.9 . . ?
C6 C10 Y1 74.16(9) . . ?
C6 C10 C9 107.42(16) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 Y1 74.81(9) . . ?
C9 C10 H10 126.3 . . ?
Y1 C11 H11A 103.6 . . ?
Y1 C11 H11B 103.6 . . ?
P1 C11 Y1 134.34(7) . . ?
P1 C11 H11A 103.6 . . ?
P1 C11 H11B 103.6 . . ?
H11A C11 H11B 105.3 . . ?
P1 C12 H12 106.7 . . ?
C13 C12 P1 113.54(11) . . ?
C13 C12 H12 106.7 . . ?
C13 C12 C14 109.57(12) . . ?
C14 C12 P1 113.03(11) . . ?
C14 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 106.0 . . ?
C16 C15 P1 112.08(13) . . ?
C16 C15 H15 106.0 . . ?
C17 C15 P1 114.16(15) . . ?
C17 C15 H15 106.0 . . ?
C17 C15 C16 111.94(17) . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
P1 C15B H15B 106.3 . . ?
C17B C15B P1 114.9(13) . . ?
C17B C15B H15B 106.3 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 1 -13 0.0150 9.0034 0.9943 -12.9983 -0.1598 0.9403 0.0384
-9 -1 13 0.0150 -9.0034 -0.9943 12.9983 0.1598 -0.9403 -0.0384
7 0 7 0.0396 6.9888 0.0009 7.0038 0.1191 0.0173 1.0094
-1 -5 -5 0.0396 -1.0003 -5.0014 -4.9965 0.8397 0.1511 -0.4811
-7 0 -7 0.0494 -6.9888 -0.0009 -7.0038 -0.1191 -0.0173 -1.0094
-1 6 3 0.0633 -0.9955 6.0011 2.9946 -1.0500 -0.1535 0.2136

####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1532076'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H60 Cl Er2 Li P2'
_chemical_formula_sum            'C38 H60 Cl Er2 Li P2'
_chemical_formula_weight         955.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H30 Er3 P3 Cl Li'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

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

_cell_length_a                   22.2738(10)
_cell_length_b                   11.5766(4)
_cell_length_c                   16.8177(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.773(5)
_cell_angle_gamma                90
_cell_volume                     4027.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13796
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6290
_cell_measurement_theta_min      3.5590
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.0934
_exptl_crystal_size_mid          0.0512
_exptl_crystal_size_min          0.0362
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31952
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9675
_diffrn_measured_fraction_theta_max 0.8416
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   56.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887   38.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   27.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00   58.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887   77.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -59.00   12.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -57.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00    8.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -19.00   11.00   1.0000  115.1200
omega____ theta____ kappa____ phi______ frames
    -      -11.9887  -99.0000  120.0000 30
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005938000
_diffrn_orient_matrix_UB_12      -0.0599222000
_diffrn_orient_matrix_UB_13      -0.0091602000
_diffrn_orient_matrix_UB_21      0.0335027000
_diffrn_orient_matrix_UB_22      -0.0037979000
_diffrn_orient_matrix_UB_23      0.0249664000
_diffrn_orient_matrix_UB_31      -0.0072285000
_diffrn_orient_matrix_UB_32      -0.0123653000
_diffrn_orient_matrix_UB_33      0.0367938000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8410
_reflns_number_total             8952
_reflns_odcompleteness_completeness 96.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         8.734
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.141
_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)+(0.0618P)²+43.4576P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Er1 Er 0.16769(2) 1.24333(3) 0.44084(2) 0.01501(9) Uani 1 1 d . . . . .
Er2 Er 0.15404(2) 0.79180(3) 0.47480(2) 0.01640(9) Uani 1 1 d . . . . .
Cl1 Cl 0.18956(8) 1.01622(14) 0.47659(10) 0.0199(3) Uani 1 1 d . . . . .
P1 P 0.33070(8) 1.17687(15) 0.45787(10) 0.0154(3) Uani 1 1 d . . . . .
P2 P 0.32192(9) 0.82755(16) 0.61675(10) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.0589(4) 1.3342(7) 0.3411(5) 0.0275(16) Uani 1 1 d . . . . .
H1 H 0.0448 1.4010 0.3621 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0443(4) 1.2203(8) 0.3539(5) 0.0280(17) Uani 1 1 d . . . . .
H2 H 0.0193 1.1964 0.3861 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0726(4) 1.1468(8) 0.3116(5) 0.0305(17) Uani 1 1 d . . . . .
H3 H 0.0696 1.0650 0.3086 0.037 Uiso 1 1 calc R U . . .
C4 C 0.1065(4) 1.2180(8) 0.2740(5) 0.0287(17) Uani 1 1 d . . . . .
H4 H 0.1311 1.1915 0.2420 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0982(4) 1.3337(8) 0.2917(5) 0.0294(17) Uani 1 1 d . . . . .
H5 H 0.1157 1.3992 0.2740 0.035 Uiso 1 1 calc R U . . .
C6 C 0.1632(4) 1.4136(7) 0.5419(5) 0.0277(16) Uani 1 1 d . . . . .
H6 H 0.1470 1.4852 0.5149 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1258(4) 1.3240(8) 0.5568(5) 0.0329(19) Uani 1 1 d . . . . .
H7 H 0.0802 1.3244 0.5418 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1680(5) 1.2346(7) 0.5975(5) 0.0309(19) Uani 1 1 d . . . . .
H8 H 0.1563 1.1634 0.6158 0.037 Uiso 1 1 calc R U . . .
C9 C 0.2305(5) 1.2678(8) 0.6068(5) 0.0317(19) Uani 1 1 d . . . . .
H9 H 0.2684 1.2225 0.6314 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2275(4) 1.3801(8) 0.5733(5) 0.0296(17) Uani 1 1 d . . . . .
H10 H 0.2631 1.4247 0.5724 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2665(3) 1.2832(6) 0.4132(4) 0.0173(13) Uani 1 1 d . . . . .
H11A H 0.2553 1.2870 0.3505 0.021 Uiso 1 1 calc R U . . .
H11B H 0.2832 1.3599 0.4371 0.021 Uiso 1 1 calc R U . . .
C12 C 0.3356(4) 1.0975(7) 0.3623(5) 0.0225(15) Uani 1 1 d . . . . .
C13 C 0.2670(4) 1.0615(8) 0.3066(5) 0.0303(18) Uani 1 1 d . . . . .
H13A H 0.2422 1.1298 0.2784 0.045 Uiso 1 1 calc R U . . .
H13B H 0.2462 1.0252 0.3424 0.045 Uiso 1 1 calc R U . . .
H13C H 0.2684 1.0063 0.2631 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3745(5) 0.9860(8) 0.3929(6) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.3698 0.9370 0.3435 0.059 Uiso 1 1 calc R U . . .
H14B H 0.3583 0.9447 0.4318 0.059 Uiso 1 1 calc R U . . .
H14C H 0.4202 1.0051 0.4231 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3640(4) 1.1660(8) 0.3070(5) 0.0268(16) Uani 1 1 d . . . . .
H15A H 0.3590 1.1218 0.2552 0.040 Uiso 1 1 calc R U . . .
H15B H 0.4100 1.1804 0.3394 0.040 Uiso 1 1 calc R U . . .
H15C H 0.3412 1.2399 0.2908 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4085(4) 1.2585(7) 0.5159(5) 0.0220(15) Uani 1 1 d . . . . .
C17 C 0.4667(4) 1.1780(8) 0.5402(6) 0.0328(18) Uani 1 1 d . . . . .
H17A H 0.5059 1.2209 0.5736 0.049 Uiso 1 1 calc R U . . .
H17B H 0.4709 1.1476 0.4881 0.049 Uiso 1 1 calc R U . . .
H17C H 0.4607 1.1139 0.5746 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4206(4) 1.3622(7) 0.4662(5) 0.0300(17) Uani 1 1 d . . . . .
H18A H 0.4575 1.4071 0.5040 0.045 Uiso 1 1 calc R U . . .
H18B H 0.3820 1.4114 0.4459 0.045 Uiso 1 1 calc R U . . .
H18C H 0.4300 1.3341 0.4171 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4015(4) 1.3029(8) 0.5978(5) 0.0305(18) Uani 1 1 d . . . . .
H19A H 0.3937 1.2376 0.6298 0.046 Uiso 1 1 calc R U . . .
H19B H 0.3650 1.3567 0.5827 0.046 Uiso 1 1 calc R U . . .
H19C H 0.4412 1.3428 0.6331 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0630(6) 0.8910(6) 0.5173(9) 0.0293(14) Uani 0.609(13) 1 d G . P A 1
H20 H 0.0596 0.9728 0.5137 0.035 Uiso 0.609(13) 1 calc R U P A 1
C21 C 0.0313(5) 0.8118(11) 0.4504(5) 0.0293(14) Uani 0.609(13) 1 d G . P A 1
H21 H 0.0031 0.8313 0.3940 0.035 Uiso 0.609(13) 1 calc R U P A 1
C22 C 0.0493(5) 0.6983(8) 0.4824(7) 0.0293(14) Uani 0.609(13) 1 d G . P A 1
H22 H 0.0352 0.6286 0.4513 0.035 Uiso 0.609(13) 1 calc R U P A 1
C23 C 0.0921(5) 0.7074(9) 0.5692(7) 0.0293(14) Uani 0.609(13) 1 d G . P A 1
H23 H 0.1116 0.6448 0.6063 0.035 Uiso 0.609(13) 1 calc R U P A 1
C24 C 0.1005(5) 0.8265(12) 0.5908(6) 0.0293(14) Uani 0.609(13) 1 d G . P A 1
H24 H 0.1267 0.8575 0.6448 0.035 Uiso 0.609(13) 1 calc R U P A 1
C25 C 0.1069(5) 0.7478(9) 0.3102(5) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.0633 0.7698 0.2794 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1275(5) 0.6409(8) 0.3518(6) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.1006 0.5788 0.3550 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1957(5) 0.6440(9) 0.3878(5) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.2231 0.5831 0.4184 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2157(4) 0.7518(8) 0.3705(5) 0.0302(19) Uani 1 1 d . . . . .
H28 H 0.2592 0.7782 0.3886 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1603(4) 0.8148(8) 0.3217(5) 0.0304(18) Uani 1 1 d . . . . .
H29 H 0.1600 0.8908 0.3002 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2524(3) 0.7329(6) 0.5946(5) 0.0191(14) Uani 1 1 d . . . . .
H30A H 0.2421 0.7277 0.6469 0.023 Uiso 1 1 calc R U . . .
H30B H 0.2647 0.6546 0.5825 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3331(4) 0.9015(7) 0.7212(5) 0.0269(16) Uani 1 1 d . . . . .
C32 C 0.2663(5) 0.9480(9) 0.7134(5) 0.040(2) Uani 1 1 d . . . . .
H32A H 0.2375 0.8831 0.7110 0.060 Uiso 1 1 calc R U . . .
H32B H 0.2480 0.9941 0.6610 0.060 Uiso 1 1 calc R U . . .
H32C H 0.2710 0.9964 0.7631 0.060 Uiso 1 1 calc R U . . .
C33 C 0.3574(5) 0.8237(8) 0.8011(5) 0.034(2) Uani 1 1 d . . . . .
H33A H 0.4007 0.7950 0.8096 0.051 Uiso 1 1 calc R U . . .
H33B H 0.3278 0.7583 0.7931 0.051 Uiso 1 1 calc R U . . .
H33C H 0.3590 0.8684 0.8513 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3785(6) 1.0047(8) 0.7328(6) 0.043(2) Uani 1 1 d . . . . .
H34A H 0.3801 1.0494 0.7830 0.064 Uiso 1 1 calc R U . . .
H34B H 0.3624 1.0539 0.6817 0.064 Uiso 1 1 calc R U . . .
H34C H 0.4219 0.9770 0.7409 0.064 Uiso 1 1 calc R U . . .
C35 C 0.3934(3) 0.7301(7) 0.6300(5) 0.0192(14) Uani 1 1 d . . . . .
C36 C 0.3828(4) 0.6883(8) 0.5392(5) 0.0281(17) Uani 1 1 d . . . . .
H36A H 0.3776 0.7551 0.5014 0.042 Uiso 1 1 calc R U . . .
H36B H 0.3438 0.6402 0.5178 0.042 Uiso 1 1 calc R U . . .
H36C H 0.4202 0.6428 0.5404 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3992(4) 0.6237(7) 0.6871(5) 0.0267(16) Uani 1 1 d . . . . .
H37A H 0.4326 0.5718 0.6827 0.040 Uiso 1 1 calc R U . . .
H37B H 0.3577 0.5830 0.6684 0.040 Uiso 1 1 calc R U . . .
H37C H 0.4110 0.6485 0.7467 0.040 Uiso 1 1 calc R U . . .
C38 C 0.4564(4) 0.7969(8) 0.6616(6) 0.0332(19) Uani 1 1 d . . . . .
H38A H 0.4913 0.7474 0.6591 0.050 Uiso 1 1 calc R U . . .
H38B H 0.4662 0.8215 0.7209 0.050 Uiso 1 1 calc R U . . .
H38C H 0.4524 0.8650 0.6254 0.050 Uiso 1 1 calc R U . . .
Li1 Li 0.3020(7) 1.0050(12) 0.5262(8) 0.026(3) Uani 1 1 d . . . . .
C20B C 0.0452(8) 0.8805(12) 0.4759(13) 0.0293(14) Uani 0.391(13) 1 d G . P A 2
H20B H 0.0302 0.9504 0.4454 0.035 Uiso 0.391(13) 1 calc R U P A 2
C21B C 0.0303(7) 0.7672(17) 0.4419(7) 0.0293(14) Uani 0.391(13) 1 d G . P A 2
H21B H 0.0037 0.7480 0.3847 0.035 Uiso 0.391(13) 1 calc R U P A 2
C22B C 0.0622(9) 0.6875(9) 0.5083(12) 0.0293(14) Uani 0.391(13) 1 d G . P A 2
H22B H 0.0607 0.6057 0.5034 0.035 Uiso 0.391(13) 1 calc R U P A 2
C23B C 0.0968(7) 0.7516(18) 0.5834(8) 0.0293(14) Uani 0.391(13) 1 d G . P A 2
H23B H 0.1225 0.7201 0.6376 0.035 Uiso 0.391(13) 1 calc R U P A 2
C24B C 0.0863(8) 0.8708(14) 0.5634(12) 0.0293(14) Uani 0.391(13) 1 d G . P A 2
H24B H 0.1037 0.9332 0.6017 0.035 Uiso 0.391(13) 1 calc R U P A 2


_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
Er1 Cl1 2.7007(16) . ?
Er1 C1 2.603(7) . ?
Er1 C2 2.604(8) . ?
Er1 C3 2.654(7) . ?
Er1 C4 2.641(7) . ?
Er1 C5 2.626(7) . ?
Er1 C6 2.629(7) . ?
Er1 C7 2.626(8) . ?
Er1 C8 2.634(7) . ?
Er1 C9 2.632(7) . ?
Er1 C10 2.654(8) . ?
Er1 C11 2.457(7) . ?
Er2 C21 2.619(10) . ?
Er2 C22 2.617(11) . ?
Er2 C25 2.621(8) . ?
Er2 C26 2.602(8) . ?
Er2 C27 2.634(8) . ?
Er2 C28 2.639(8) . ?
Er2 C29 2.644(8) . ?
Er2 C30 2.459(7) . ?
Er2 C20B 2.640(15) . ?
Er2 C21B 2.618(16) . ?
Er2 C22B 2.610(17) . ?
Er2 C23B 2.628(16) . ?
Cl1 Li1 2.331(14) . ?
P1 C11 1.823(7) . ?
P1 C12 1.889(7) . ?
P1 C16 1.895(8) . ?
P1 Li1 2.497(13) . ?
P2 C30 1.819(8) . ?
P2 C31 1.885(8) . ?
P2 C35 1.896(7) . ?
P2 Li1 2.497(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(12) . ?
C1 C5 1.413(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.411(12) . ?
C6 C10 1.385(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(13) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.526(11) . ?
C12 C14 1.532(11) . ?
C12 C15 1.527(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.524(11) . ?
C16 C18 1.544(11) . ?
C16 C19 1.530(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.4200 . ?
C20 C24 1.4200 . ?
C21 H21 0.9500 . ?
C21 C22 1.4200 . ?
C22 H22 0.9500 . ?
C22 C23 1.4200 . ?
C23 H23 0.9500 . ?
C23 C24 1.4200 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.412(14) . ?
C25 C29 1.374(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(13) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.542(12) . ?
C31 C33 1.539(10) . ?
C31 C34 1.530(13) . ?
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 C36 1.535(10) . ?
C35 C37 1.538(10) . ?
C35 C38 1.515(11) . ?
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 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.4200 . ?
C20B C24B 1.4200 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.4200 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.4200 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.4200 . ?
C24B H24B 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
C1 Er1 Cl1 125.8(2) . . ?
C1 Er1 C2 31.1(3) . . ?
C1 Er1 C3 51.2(3) . . ?
C1 Er1 C4 51.0(3) . . ?
C1 Er1 C5 31.3(3) . . ?
C1 Er1 C6 82.2(3) . . ?
C1 Er1 C7 80.3(3) . . ?
C1 Er1 C8 108.4(3) . . ?
C1 Er1 C9 129.9(3) . . ?
C1 Er1 C10 110.9(3) . . ?
C2 Er1 Cl1 95.2(2) . . ?
C2 Er1 C3 30.9(3) . . ?
C2 Er1 C4 51.1(3) . . ?
C2 Er1 C5 51.7(3) . . ?
C2 Er1 C6 98.9(3) . . ?
C2 Er1 C7 82.0(3) . . ?
C2 Er1 C8 99.7(3) . . ?
C2 Er1 C9 129.9(3) . . ?
C2 Er1 C10 129.0(3) . . ?
C3 Er1 Cl1 78.23(19) . . ?
C3 Er1 C10 159.8(3) . . ?
C4 Er1 Cl1 96.2(2) . . ?
C4 Er1 C3 31.0(3) . . ?
C4 Er1 C10 149.1(3) . . ?
C5 Er1 Cl1 126.4(2) . . ?
C5 Er1 C3 51.5(3) . . ?
C5 Er1 C4 30.8(3) . . ?
C5 Er1 C6 99.7(3) . . ?
C5 Er1 C8 138.8(3) . . ?
C5 Er1 C9 149.6(3) . . ?
C5 Er1 C10 119.9(3) . . ?
C6 Er1 Cl1 129.27(18) . . ?
C6 Er1 C3 129.4(3) . . ?
C6 Er1 C4 129.9(3) . . ?
C6 Er1 C8 50.9(3) . . ?
C6 Er1 C9 50.7(3) . . ?
C6 Er1 C10 30.4(2) . . ?
C7 Er1 Cl1 105.4(2) . . ?
C7 Er1 C3 111.3(3) . . ?
C7 Er1 C4 130.0(3) . . ?
C7 Er1 C5 108.7(3) . . ?
C7 Er1 C6 31.1(3) . . ?
C7 Er1 C8 30.8(3) . . ?
C7 Er1 C9 50.9(3) . . ?
C7 Er1 C10 51.0(3) . . ?
C8 Er1 Cl1 78.85(19) . . ?
C8 Er1 C3 120.6(3) . . ?
C8 Er1 C4 150.1(3) . . ?
C8 Er1 C10 50.9(3) . . ?
C9 Er1 Cl1 83.6(2) . . ?
C9 Er1 C3 149.6(3) . . ?
C9 Er1 C4 179.0(3) . . ?
C9 Er1 C8 30.7(3) . . ?
C9 Er1 C10 30.9(3) . . ?
C10 Er1 Cl1 113.6(2) . . ?
C11 Er1 Cl1 97.15(17) . . ?
C11 Er1 C1 119.2(2) . . ?
C11 Er1 C2 138.3(2) . . ?
C11 Er1 C3 115.0(3) . . ?
C11 Er1 C4 88.0(2) . . ?
C11 Er1 C5 89.8(2) . . ?
C11 Er1 C6 103.5(3) . . ?
C11 Er1 C7 131.6(3) . . ?
C11 Er1 C8 121.8(3) . . ?
C11 Er1 C9 91.1(3) . . ?
C11 Er1 C10 80.8(2) . . ?
C21 Er2 C25 82.3(3) . . ?
C21 Er2 C27 122.2(4) . . ?
C21 Er2 C28 133.0(3) . . ?
C21 Er2 C29 105.5(3) . . ?
C22 Er2 C21 31.47(11) . . ?
C22 Er2 C25 87.5(3) . . ?
C22 Er2 C27 105.2(3) . . ?
C22 Er2 C28 130.8(3) . . ?
C22 Er2 C29 117.4(3) . . ?
C25 Er2 C27 51.2(3) . . ?
C25 Er2 C28 50.8(3) . . ?
C25 Er2 C29 30.2(3) . . ?
C25 Er2 C20B 94.2(5) . . ?
C25 Er2 C23B 126.3(4) . . ?
C26 Er2 C21 91.1(4) . . ?
C26 Er2 C22 79.5(3) . . ?
C26 Er2 C25 31.4(3) . . ?
C26 Er2 C27 31.3(3) . . ?
C26 Er2 C28 51.3(3) . . ?
C26 Er2 C29 51.1(3) . . ?
C26 Er2 C20B 109.2(5) . . ?
C26 Er2 C21B 81.3(4) . . ?
C26 Er2 C22B 84.0(4) . . ?
C26 Er2 C23B 114.1(5) . . ?
C27 Er2 C28 30.6(3) . . ?
C27 Er2 C29 50.7(3) . . ?
C27 Er2 C20B 140.4(5) . . ?
C28 Er2 C29 30.9(3) . . ?
C28 Er2 C20B 141.2(5) . . ?
C30 Er2 C21 135.5(2) . . ?
C30 Er2 C22 112.6(3) . . ?
C30 Er2 C25 134.2(3) . . ?
C30 Er2 C26 109.6(3) . . ?
C30 Er2 C27 83.4(3) . . ?
C30 Er2 C28 88.3(3) . . ?
C30 Er2 C29 118.2(3) . . ?
C30 Er2 C20B 130.1(5) . . ?
C30 Er2 C21B 133.7(4) . . ?
C30 Er2 C22B 103.1(4) . . ?
C30 Er2 C23B 84.0(3) . . ?
C20B Er2 C29 110.4(4) . . ?
C21B Er2 C25 77.1(3) . . ?
C21B Er2 C27 111.8(4) . . ?
C21B Er2 C28 127.4(3) . . ?
C21B Er2 C29 103.7(3) . . ?
C21B Er2 C20B 31.34(16) . . ?
C21B Er2 C23B 52.0(2) . . ?
C22B Er2 C25 95.7(5) . . ?
C22B Er2 C27 106.6(4) . . ?
C22B Er2 C28 134.8(4) . . ?
C22B Er2 C29 125.9(5) . . ?
C22B Er2 C20B 51.9(2) . . ?
C22B Er2 C21B 31.52(18) . . ?
C22B Er2 C23B 31.46(18) . . ?
C23B Er2 C27 129.2(5) . . ?
C23B Er2 C28 159.6(5) . . ?
C23B Er2 C29 155.5(4) . . ?
C23B Er2 C20B 51.72(19) . . ?
Er1 Cl1 Er2 154.43(7) . . ?
Li1 Cl1 Er1 102.4(3) . . ?
Li1 Cl1 Er2 102.7(3) . . ?
C11 P1 C12 105.2(3) . . ?
C11 P1 C16 107.6(3) . . ?
C11 P1 Li1 115.6(4) . . ?
C12 P1 C16 110.5(3) . . ?
C12 P1 Li1 96.3(4) . . ?
C16 P1 Li1 120.1(4) . . ?
C30 P2 C31 105.8(4) . . ?
C30 P2 C35 106.3(3) . . ?
C30 P2 Li1 115.2(4) . . ?
C31 P2 C35 110.2(3) . . ?
C31 P2 Li1 97.3(4) . . ?
C35 P2 Li1 120.8(4) . . ?
Er1 C1 H1 116.6 . . ?
C2 C1 Er1 74.5(4) . . ?
C2 C1 H1 125.8 . . ?
C2 C1 C5 108.5(8) . . ?
C5 C1 Er1 75.2(4) . . ?
C5 C1 H1 125.8 . . ?
Er1 C2 H2 115.5 . . ?
C1 C2 Er1 74.4(4) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.7(8) . . ?
C3 C2 Er1 76.5(4) . . ?
C3 C2 H2 125.6 . . ?
Er1 C3 H3 118.8 . . ?
C2 C3 Er1 72.6(4) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(8) . . ?
C4 C3 Er1 74.0(4) . . ?
C4 C3 H3 126.6 . . ?
Er1 C4 H4 117.4 . . ?
C3 C4 Er1 75.0(4) . . ?
C3 C4 H4 125.4 . . ?
C5 C4 Er1 74.0(4) . . ?
C5 C4 C3 109.1(8) . . ?
C5 C4 H4 125.4 . . ?
Er1 C5 H5 117.0 . . ?
C1 C5 Er1 73.4(4) . . ?
C1 C5 H5 126.6 . . ?
C4 C5 Er1 75.2(4) . . ?
C4 C5 C1 106.8(8) . . ?
C4 C5 H5 126.6 . . ?
Er1 C6 H6 116.3 . . ?
C7 C6 Er1 74.3(5) . . ?
C7 C6 H6 125.6 . . ?
C10 C6 Er1 75.8(5) . . ?
C10 C6 H6 125.6 . . ?
C10 C6 C7 108.8(8) . . ?
Er1 C7 H7 116.3 . . ?
C6 C7 Er1 74.6(4) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 Er1 74.9(5) . . ?
C8 C7 C6 107.3(8) . . ?
C8 C7 H7 126.4 . . ?
Er1 C8 H8 117.3 . . ?
C7 C8 Er1 74.3(4) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Er1 74.6(4) . . ?
C9 C8 C7 108.3(8) . . ?
C9 C8 H8 125.9 . . ?
Er1 C9 H9 116.1 . . ?
C8 C9 Er1 74.7(4) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(8) . . ?
C10 C9 Er1 75.4(4) . . ?
C10 C9 H9 125.9 . . ?
Er1 C10 H10 118.2 . . ?
C6 C10 Er1 73.8(4) . . ?
C6 C10 C9 107.4(8) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 Er1 73.7(4) . . ?
C9 C10 H10 126.3 . . ?
Er1 C11 H11A 108.6 . . ?
Er1 C11 H11B 108.6 . . ?
P1 C11 Er1 114.6(3) . . ?
P1 C11 H11A 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 P1 107.1(5) . . ?
C13 C12 C14 106.8(7) . . ?
C13 C12 C15 108.3(6) . . ?
C14 C12 P1 109.1(5) . . ?
C15 C12 P1 115.7(5) . . ?
C15 C12 C14 109.4(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 111.0(6) . . ?
C17 C16 C18 108.6(7) . . ?
C17 C16 C19 108.9(7) . . ?
C18 C16 P1 114.7(5) . . ?
C19 C16 P1 104.6(5) . . ?
C19 C16 C18 108.8(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Er2 C20 H20 117.6 . . ?
C21 C20 Er2 73.2(4) . . ?
C21 C20 H20 126.0 . . ?
C21 C20 C24 108.0 . . ?
C24 C20 Er2 75.2(4) . . ?
C24 C20 H20 126.0 . . ?
Er2 C21 H21 116.4 . . ?
C20 C21 Er2 75.6(4) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 108.0 . . ?
C22 C21 Er2 74.2(4) . . ?
C22 C21 H21 126.0 . . ?
Er2 C22 H22 116.3 . . ?
C21 C22 Er2 74.3(4) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 Er2 75.5(4) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 H22 126.0 . . ?
Er2 C23 H23 117.5 . . ?
C22 C23 Er2 73.2(4) . . ?
C22 C23 H23 126.0 . . ?
C22 C23 C24 108.0 . . ?
C24 C23 Er2 75.3(4) . . ?
C24 C23 H23 126.0 . . ?
Er2 C24 H24 118.4 . . ?
C20 C24 Er2 73.9(4) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 Er2 73.7(4) . . ?
C23 C24 C20 108.0 . . ?
C23 C24 H24 126.0 . . ?
Er2 C25 H25 116.9 . . ?
C26 C25 Er2 73.6(5) . . ?
C26 C25 H25 125.7 . . ?
C29 C25 Er2 75.8(5) . . ?
C29 C25 H25 125.7 . . ?
C29 C25 C26 108.6(8) . . ?
Er2 C26 H26 115.2 . . ?
C25 C26 Er2 75.0(5) . . ?
C25 C26 H26 126.5 . . ?
C27 C26 Er2 75.6(5) . . ?
C27 C26 C25 107.0(8) . . ?
C27 C26 H26 126.5 . . ?
Er2 C27 H27 118.0 . . ?
C26 C27 Er2 73.1(5) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 Er2 74.9(5) . . ?
C28 C27 C26 108.1(8) . . ?
C28 C27 H27 126.0 . . ?
Er2 C28 H28 116.8 . . ?
C27 C28 Er2 74.5(5) . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.9(8) . . ?
C29 C28 Er2 74.7(5) . . ?
C29 C28 H28 126.1 . . ?
Er2 C29 H29 117.8 . . ?
C25 C29 Er2 73.9(5) . . ?
C25 C29 C28 108.5(8) . . ?
C25 C29 H29 125.8 . . ?
C28 C29 Er2 74.4(4) . . ?
C28 C29 H29 125.8 . . ?
Er2 C30 H30A 108.4 . . ?
Er2 C30 H30B 108.4 . . ?
P2 C30 Er2 115.7(3) . . ?
P2 C30 H30A 108.4 . . ?
P2 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 P2 106.8(5) . . ?
C33 C31 P2 115.5(6) . . ?
C33 C31 C32 107.0(7) . . ?
C34 C31 P2 109.1(6) . . ?
C34 C31 C32 108.0(8) . . ?
C34 C31 C33 110.2(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 105.0(5) . . ?
C36 C35 C37 108.4(6) . . ?
C37 C35 P2 115.0(5) . . ?
C38 C35 P2 111.5(6) . . ?
C38 C35 C36 106.9(7) . . ?
C38 C35 C37 109.7(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl1 Li1 P1 102.4(5) . . ?
Cl1 Li1 P2 100.9(5) . . ?
P1 Li1 P2 156.7(6) . . ?
Er2 C20B H20B 117.8 . . ?
C21B C20B Er2 73.5(6) . . ?
C21B C20B H20B 126.0 . . ?
C21B C20B C24B 108.0 . . ?
C24B C20B Er2 74.7(6) . . ?
C24B C20B H20B 126.0 . . ?
Er2 C21B H21B 116.9 . . ?
C20B C21B Er2 75.2(6) . . ?
C20B C21B H21B 126.0 . . ?
C20B C21B C22B 108.0 . . ?
C22B C21B Er2 74.0(6) . . ?
C22B C21B H21B 126.0 . . ?
Er2 C22B H22B 116.6 . . ?
C21B C22B Er2 74.5(6) . . ?
C21B C22B H22B 126.0 . . ?
C23B C22B Er2 75.0(6) . . ?
C23B C22B C21B 108.0 . . ?
C23B C22B H22B 126.0 . . ?
Er2 C23B H23B 117.3 . . ?
C22B C23B Er2 73.6(6) . . ?
C22B C23B H23B 126.0 . . ?
C22B C23B C24B 108.0 . . ?
C24B C23B Er2 75.1(6) . . ?
C24B C23B H23B 126.0 . . ?
Er2 C24B H24B 118.1 . . ?
C20B C24B Er2 74.2(6) . . ?
C20B C24B H24B 126.0 . . ?
C23B C24B Er2 73.7(6) . . ?
C23B C24B C20B 108.0 . . ?
C23B C24B H24B 126.0 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
25 -3 6 0.0181 24.9964 -3.0021 6.0003 0.1101 0.9987 0.0772
-11 -15 8 0.0177 -10.7011 -14.9305 7.7477 0.8301 -0.1084 0.5470
17 0 -23 0.0534 16.7180 0.4988 -23.3051 0.1737 -0.0236 -0.9845
-25 3 -6 0.0181 -24.9964 3.0021 -6.0003 -0.1101 -0.9987 -0.0772
-11 9 20 0.0209 -11.2504 8.6323 20.0837 -0.6946 0.0917 0.7135
10 15 -6 0.0301 9.6422 15.3273 -6.0613 -0.8686 0.1135 -0.4822

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1532080'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_vrf_CHEMW03_compound10          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:  The crystal includes 1.5 highly disordered toluene per asymmetric
unit. They were treated with the SQUEEZE procedure of Olex2 
program (Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; 
Puschmann, H., J. Appl. Cryst. (2009). 42, 339-341.)
The sum formular contains the toluene for further calculations.
;


_audit_creation_date             2015-05-07
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H38 Y2, 3(C7 H8)(squeezed)'
_chemical_formula_sum            'C77 H62 Y2'
_chemical_formula_weight         1165.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C69 H52 Y2'
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.6353(3)
_cell_length_b                   22.9872(5)
_cell_length_c                   19.9472(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.266(2)
_cell_angle_gamma                90
_cell_volume                     5639.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16120
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0330
_cell_measurement_theta_min      2.9480
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 5 0.0197
-2 0 -5 0.0197
-3 13 5 0.0426
-3 -13 3 0.0323
7 -1 -9 0.0199

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9947 0.0032 5.0063 -0.0410 0.5118 0.0471
-1.9947 -0.0032 -5.0063 0.0410 -0.5118 -0.0471
-3.0556 13.1277 4.8335 0.3912 0.0320 0.9197
-3.3881 -13.4526 2.8638 0.4981 0.0384 -0.8663
7.1583 -1.0722 -8.6786 -0.9847 -0.0782 -0.1559

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.28
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  30.00   1.00   11.00    --  -38.50  57.00  30.00   93
  2  ω    -96.00 -18.00   1.00   11.00    --  -38.50 -38.00  90.00   78
  3  ω    -64.00  30.00   1.00   11.00    --  -38.50  57.00 -90.00   94
  4  ω   -107.00 -39.00   1.00   11.00    --  -38.50 -77.00-120.00   68
  5  ω    -64.00  30.00   1.00   11.00    --  -38.50  57.00 150.00   94
  6  ω    -33.00  -8.00   1.00   11.00    --  -38.50 -77.00-120.00   25
  7  ω     81.00 107.00   1.00   11.00    --   42.95  57.00-150.00   26
  8  ω     14.00  78.00   1.00   11.00    --   42.95  77.00 -60.00   64
  9  ω     14.00 111.00   1.00   11.00    --   42.95  77.00   0.00   97
 10  ω     64.00 106.00   1.00   11.00    --   42.95  57.00 -90.00   42
 11  ω     18.00  78.00   1.00   11.00    --   42.95  57.00-150.00   60
 12  ω     11.00  38.00   1.00   11.00    --   42.95  84.00 171.51   27
 13  ω     30.00  82.00   1.00   11.00    --   42.95 -99.00-120.00   52
 14  ω     87.00 114.00   1.00   11.00    --   42.95  77.00 -60.00   27
 15  ω     13.00  70.00   1.00   11.00    --   42.95  77.00  90.00   57
 16  ω     82.00 120.00   1.00   11.00    --   42.95 178.00 150.00   38
 17  ω     19.00  58.00   1.00   11.00    --   42.95  57.00 -90.00   39
 18  ω     53.00  92.00   1.00   49.50    --  111.00 -94.00  60.00   39
 19  ω    118.00 176.00   1.00   49.50    --  111.00  77.00  60.00   58
 20  ω     82.00 128.00   1.00   49.50    --  111.00  72.00  89.84   46
 21  ω     84.00 109.00   1.00   49.50    --  111.00 -94.00-120.00   25
 22  ω     81.00 147.00   1.00   49.50    --  111.00  77.00-120.00   66
 23  ω     81.00 178.00   1.00   49.50    --  111.00  77.00 -60.00   97
 24  ω     46.00  73.00   1.00   49.50    --  111.00 -94.00-120.00   27
 25  ω     45.00 133.00   1.00   49.50    --  111.00 -61.00 -90.00   88
 26  ω     81.00 107.00   1.00   49.50    --  111.00  77.00  60.00   26
 27  ω     89.00 151.00   1.00   49.50    --  111.00  45.00   0.00   62
 28  ω     81.00 107.00   1.00   49.50    --  111.00  77.00 -30.00   26
 29  ω     82.00 107.00   1.00   49.50    --  111.00  77.00-150.00   25
 30  ω    115.00 178.00   1.00   49.50    --  111.00  77.00-150.00   63
 31  ω     83.00 109.00   1.00   49.50    --  111.00  67.00 124.63   26
 32  ω     85.00 110.00   1.00   49.50    --  111.00  65.00 -56.62   25
 33  ω     85.00 128.00   1.00   49.50    --  111.00  61.00-150.00   43
 34  ω     85.00 177.00   1.00   49.50    --  111.00  61.00   0.00   92
 35  ω     81.00 108.00   1.00   49.50    --  111.00  76.00 -98.89   27
 36  ω     96.00 141.00   1.00   49.50    --  111.00 -77.00 150.00   45
 37  ω     81.00 108.00   1.00   49.50    --  111.00  77.00  30.00   27
 38  ω     42.00 122.00   1.00   49.50    --  111.00-125.00-120.00   80
 39  ω     42.00  69.00   1.00   49.50    --  111.00 -77.00 150.00   27
 40  ω     82.00 108.00   1.00   49.50    --  111.00  72.00 135.48   26
 41  ω    111.00 178.00   1.00   49.50    --  111.00  77.00  30.00   67
 42  ω     85.00 112.00   1.00   49.50    --  111.00  61.00  60.00   27
 43  ω     85.00 114.00   1.00   49.50    --  111.00  65.00  33.41   29
 44  ω     85.00 111.00   1.00   49.50    --  111.00  61.00-180.00   26
 45  ω     85.00 112.00   1.00   49.50    --  111.00  61.00 -60.00   27
 46  ω     85.00 126.00   1.00   49.50    --  111.00  61.00 -90.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0999627000
_diffrn_orient_matrix_UB_12      -0.0051147000
_diffrn_orient_matrix_UB_13      0.0316405000
_diffrn_orient_matrix_UB_21      0.0755593000
_diffrn_orient_matrix_UB_22      -0.0065316000
_diffrn_orient_matrix_UB_23      0.0721356000
_diffrn_orient_matrix_UB_31      -0.0003087000
_diffrn_orient_matrix_UB_32      0.0664927000
_diffrn_orient_matrix_UB_33      0.0094945000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4618
_reflns_number_total             5544
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.032
_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)+(0.0499P)²+5.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          
;
 The crystal includes 1.5 highly disordered toluene per asymmetric unit.
 They were treated with the SQUEEZE procedure of Olex2 
 program (Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; 
 Puschmann, H., J. Appl. Cryst. (2009). 42, 339-341.)
 The sum formular contains the toluene for further calculations.


Miller array info: D:/Data/pieper33/struct/olex2_pieper33/pieper33.hkl:Iobs,SigIobs
Observation type: xray.intensity
Type of data: double, size=37883
Type of sigmas: double, size=37883
Number of Miller indices: 37883
Anomalous flag: False
Unit cell: (12.6353, 22.9872, 19.9472, 90, 103.266, 90)
Space group: I 1 2/c 1 (No. 15)
Systematic absences: 625
Systematic absences not included in following:
Centric reflections: 37258
Resolution range: 14.8325 0.809324

use_set_completion: False
solvent_radius: 1.20
shrink_truncation_radius: 1.20
van der Waals radii:
    C     H     Y
 1.70  1.09  2.00

Total solvent accessible volume / cell = 2025.3 Ang^3 [35.9%]
Total electron count / cell = 580.3

gridding: (64,120,100)
Void #Grid points Vol/A^3 Vol/%  Centre of mass (frac)   Eigenvectors (frac)
   1       137918  1012.7  18.0  (-0.538, 0.250, 0.250)  1  ( 0.708,-0.070, 0.703)
                                                         2  (-0.683, 0.184, 0.707)
                                                         3  ( 0.178, 0.981,-0.082)
   2       137918  1012.7  18.0  (-0.280,-0.250, 0.750)  1  ( 0.624,-0.081, 0.777)
                                                         2  ( 0.728,-0.303,-0.615)
                                                         3  ( 0.285, 0.950,-0.130)

Void  Vol/Ang^3  #Electrons
   1     1012.7        290.1
   2     1012.7        290.1
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Y1 Y 0.95112(2) 0.38495(2) 0.83191(2) 0.03684(8) Uani 1 1 d . . . . .
C1 C 0.9922(3) 0.29513(11) 0.91600(15) 0.0540(7) Uani 1 1 d . . . . .
H1 H 1.0545 0.2975 0.9513 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9862(3) 0.27165(12) 0.84993(16) 0.0563(7) Uani 1 1 d . . . . .
H2 H 1.0435 0.2555 0.8342 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8790(3) 0.27698(12) 0.81233(14) 0.0558(7) Uani 1 1 d . . . . .
H3 H 0.8522 0.2649 0.7671 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8191(3) 0.30371(13) 0.85451(14) 0.0541(7) Uani 1 1 d . . . . .
H4 H 0.7456 0.3130 0.8421 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8896(3) 0.31407(12) 0.91920(14) 0.0521(7) Uani 1 1 d . . . . .
H5 H 0.8705 0.3307 0.9573 0.063 Uiso 1 1 calc R U . . .
C6 C 1.0012(2) 0.47657(11) 0.91105(14) 0.0471(6) Uani 1 1 d . . . . .
H6 H 1.0685 0.4760 0.9420 0.056 Uiso 1 1 calc R U . . .
C7 C 0.9798(2) 0.49835(11) 0.84334(14) 0.0461(6) Uani 1 1 d . . . . .
H7 H 1.0303 0.5150 0.8218 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8694(2) 0.49047(11) 0.81427(14) 0.0455(6) Uani 1 1 d . . . . .
H8 H 0.8336 0.5011 0.7699 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8215(2) 0.46398(12) 0.86284(14) 0.0486(6) Uani 1 1 d . . . . .
H9 H 0.7488 0.4535 0.8563 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9030(2) 0.45592(12) 0.92362(14) 0.0469(6) Uani 1 1 d . . . . .
H10 H 0.8934 0.4398 0.9646 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7278(2) 0.38418(13) 0.58665(13) 0.0485(6) Uani 1 1 d . . . . .
C12 C 0.6891(3) 0.33216(15) 0.55714(15) 0.0594(8) Uani 1 1 d . . . . .
H12 H 0.7109 0.2975 0.5804 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6161(3) 0.33077(17) 0.49145(16) 0.0690(10) Uani 1 1 d . . . . .
H13 H 0.5887 0.2953 0.4727 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5857(3) 0.38069(17) 0.45570(15) 0.0678(10) Uani 1 1 d . . . . .
H14 H 0.5397 0.3788 0.4121 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6232(2) 0.43550(16) 0.48392(14) 0.0571(8) Uani 1 1 d . . . . .
C16 C 0.5941(2) 0.48732(17) 0.44777(15) 0.0634(9) Uani 1 1 d . . . . .
H16 H 0.5506 0.4856 0.4034 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6281(2) 0.54158(17) 0.47604(15) 0.0596(8) Uani 1 1 d . . . . .
C18 C 0.6005(3) 0.59373(19) 0.43867(18) 0.0736(11) Uani 1 1 d . . . . .
H18 H 0.5603 0.5921 0.3934 0.088 Uiso 1 1 calc R U . . .
C19 C 0.6313(3) 0.6452(2) 0.46722(19) 0.0808(12) Uani 1 1 d . . . . .
H19 H 0.6128 0.6788 0.4413 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6915(3) 0.64975(18) 0.53629(19) 0.0791(11) Uani 1 1 d . . . . .
H20 H 0.7114 0.6862 0.5553 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7207(3) 0.60019(15) 0.57547(17) 0.0625(8) Uani 1 1 d . . . . .
C22 C 0.6917(2) 0.54411(15) 0.54572(15) 0.0554(7) Uani 1 1 d . . . . .
C23 C 0.7226(2) 0.49280(13) 0.58102(14) 0.0495(6) Uani 1 1 d . . . . .
H23 H 0.7652 0.4946 0.6257 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6918(2) 0.43854(13) 0.55181(13) 0.0483(6) Uani 1 1 d . . . . .
C25 C 0.8056(2) 0.38468(11) 0.65184(14) 0.0438(6) Uani 1 1 d . . . . .
C26 C 0.87009(19) 0.38457(10) 0.70503(12) 0.0370(5) Uani 1 1 d . . . . .
C27 C 0.7786(3) 0.60614(14) 0.64617(19) 0.0699(10) Uani 1 1 d . . . . .
C28 C 0.8238(4) 0.61233(15) 0.7054(2) 0.0827(12) Uani 1 1 d . . . . .
H28 H 0.8590 0.6171 0.7514 0.099 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
Y1 C1 2.636(3) . ?
Y1 C2 2.653(3) . ?
Y1 C3 2.642(3) . ?
Y1 C4 2.611(3) . ?
Y1 C5 2.629(3) . ?
Y1 C6 2.621(2) . ?
Y1 C7 2.634(3) . ?
Y1 C8 2.628(3) . ?
Y1 C9 2.613(3) . ?
Y1 C10 2.625(3) . ?
Y1 C26 2.503(2) . ?
Y1 C26 2.532(2) 2_756 ?
C1 H1 0.9300 . ?
C1 C2 1.410(4) . ?
C1 C5 1.383(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.394(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.410(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.407(4) . ?
C6 C10 1.403(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.394(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.411(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(4) . ?
C11 C24 1.451(4) . ?
C11 C25 1.439(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.419(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.416(5) . ?
C15 C16 1.397(5) . ?
C15 C24 1.433(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(5) . ?
C17 C18 1.413(5) . ?
C17 C22 1.438(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.331(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.417(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(4) . ?
C21 C22 1.431(5) . ?
C21 C27 1.439(5) . ?
C22 C23 1.383(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C25 Y1 3.016(3) 2_756 ?
C25 C26 1.180(4) . ?
C26 Y1 2.532(2) 2_756 ?
C27 C28 1.196(5) . ?
C28 H28 0.9300 . ?

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
C1 Y1 C2 30.93(9) . . ?
C1 Y1 C3 50.88(9) . . ?
C3 Y1 C2 30.54(10) . . ?
C4 Y1 C1 50.97(10) . . ?
C4 Y1 C2 50.79(10) . . ?
C4 Y1 C3 30.84(10) . . ?
C4 Y1 C5 31.22(8) . . ?
C4 Y1 C6 123.10(9) . . ?
C4 Y1 C7 140.65(10) . . ?
C4 Y1 C8 115.87(10) . . ?
C4 Y1 C9 89.81(10) . . ?
C4 Y1 C10 93.72(9) . . ?
C5 Y1 C1 30.46(10) . . ?
C5 Y1 C2 50.75(10) . . ?
C5 Y1 C3 51.05(9) . . ?
C5 Y1 C7 127.70(8) . . ?
C6 Y1 C1 105.13(9) . . ?
C6 Y1 C2 134.24(9) . . ?
C6 Y1 C3 150.61(9) . . ?
C6 Y1 C5 99.56(9) . . ?
C6 Y1 C7 31.07(8) . . ?
C6 Y1 C8 51.10(9) . . ?
C6 Y1 C10 31.04(8) . . ?
C7 Y1 C1 135.81(9) . . ?
C7 Y1 C2 160.82(10) . . ?
C7 Y1 C3 168.04(10) . . ?
C8 Y1 C1 145.31(9) . . ?
C8 Y1 C2 166.58(10) . . ?
C8 Y1 C3 137.37(10) . . ?
C8 Y1 C5 119.60(9) . . ?
C8 Y1 C7 30.71(9) . . ?
C9 Y1 C1 115.92(10) . . ?
C9 Y1 C2 138.16(10) . . ?
C9 Y1 C3 118.33(10) . . ?
C9 Y1 C5 88.74(9) . . ?
C9 Y1 C6 51.45(9) . . ?
C9 Y1 C7 51.15(9) . . ?
C9 Y1 C8 30.86(9) . . ?
C9 Y1 C10 31.26(9) . . ?
C10 Y1 C1 94.98(9) . . ?
C10 Y1 C2 125.04(9) . . ?
C10 Y1 C3 124.05(9) . . ?
C10 Y1 C5 76.86(9) . . ?
C10 Y1 C7 51.23(8) . . ?
C10 Y1 C8 51.16(8) . . ?
C26 Y1 C1 128.02(8) . . ?
C26 Y1 C1 97.11(9) 2_756 . ?
C26 Y1 C2 84.46(9) 2_756 . ?
C26 Y1 C2 98.65(9) . . ?
C26 Y1 C3 78.47(8) . . ?
C26 Y1 C3 104.72(9) 2_756 . ?
C26 Y1 C4 92.45(8) . . ?
C26 Y1 C4 134.08(9) 2_756 . ?
C26 Y1 C5 123.58(8) . . ?
C26 Y1 C5 127.56(9) 2_756 . ?
C26 Y1 C6 94.02(8) 2_756 . ?
C26 Y1 C6 126.73(8) . . ?
C26 Y1 C7 96.15(8) . . ?
C26 Y1 C7 85.10(8) 2_756 . ?
C26 Y1 C8 108.28(8) 2_756 . ?
C26 Y1 C8 79.10(8) . . ?
C26 Y1 C9 136.11(8) 2_756 . ?
C26 Y1 C9 96.21(8) . . ?
C26 Y1 C10 126.91(8) . . ?
C26 Y1 C10 124.75(8) 2_756 . ?
C26 Y1 C26 83.74(8) . 2_756 ?
Y1 C1 H1 116.5 . . ?
C2 C1 Y1 75.20(16) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Y1 74.50(16) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.3(3) . . ?
Y1 C2 H2 117.8 . . ?
C1 C2 Y1 73.87(15) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 Y1 74.30(16) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
Y1 C3 H3 117.5 . . ?
C2 C3 Y1 75.16(16) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0(3) . . ?
C4 C3 Y1 73.37(16) . . ?
C4 C3 H3 126.0 . . ?
Y1 C4 H4 115.3 . . ?
C3 C4 Y1 75.79(16) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(3) . . ?
C5 C4 Y1 75.09(16) . . ?
C5 C4 H4 126.0 . . ?
Y1 C5 H5 117.2 . . ?
C1 C5 Y1 75.03(16) . . ?
C1 C5 C4 107.9(3) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Y1 73.69(16) . . ?
C4 C5 H5 126.1 . . ?
Y1 C6 H6 116.5 . . ?
C7 C6 Y1 74.99(15) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Y1 74.62(15) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.0(2) . . ?
Y1 C7 H7 117.6 . . ?
C6 C7 Y1 73.94(15) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 Y1 74.40(15) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 H7 126.1 . . ?
Y1 C8 H8 117.4 . . ?
C7 C8 Y1 74.89(15) . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.7(2) . . ?
C9 C8 Y1 73.97(16) . . ?
C9 C8 H8 125.7 . . ?
Y1 C9 H9 116.1 . . ?
C8 C9 Y1 75.17(16) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(2) . . ?
C10 C9 Y1 74.82(16) . . ?
C10 C9 H9 126.1 . . ?
Y1 C10 H10 117.6 . . ?
C6 C10 Y1 74.34(15) . . ?
C6 C10 C9 107.6(2) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 Y1 73.92(15) . . ?
C9 C10 H10 126.2 . . ?
C12 C11 C24 120.2(3) . . ?
C12 C11 C25 119.8(3) . . ?
C25 C11 C24 120.0(3) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C24 119.6(3) . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 C24 118.5(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 C22 118.6(3) . . ?
C18 C17 C22 119.4(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 C27 119.0(4) . . ?
C22 C21 C27 121.1(3) . . ?
C21 C22 C17 118.0(3) . . ?
C23 C22 C17 119.2(3) . . ?
C23 C22 C21 122.8(3) . . ?
C22 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C24 C23 H23 119.0 . . ?
C15 C24 C11 117.8(3) . . ?
C23 C24 C11 122.9(2) . . ?
C23 C24 C15 119.3(3) . . ?
C11 C25 Y1 124.40(18) . 2_756 ?
C26 C25 Y1 55.05(16) . 2_756 ?
C26 C25 C11 179.2(3) . . ?
Y1 C26 Y1 96.26(8) . 2_756 ?
C25 C26 Y1 102.50(19) . 2_756 ?
C25 C26 Y1 161.2(2) . . ?
C28 C27 C21 177.6(4) . . ?
C27 C28 H28 180.0 . . ?

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
Y1 C1 C2 C3 -67.10(19) . . . . ?
Y1 C1 C5 C4 67.0(2) . . . . ?
Y1 C2 C3 C4 -66.6(2) . . . . ?
Y1 C3 C4 C5 -68.8(2) . . . . ?
Y1 C4 C5 C1 -67.9(2) . . . . ?
Y1 C6 C7 C8 67.24(18) . . . . ?
Y1 C6 C10 C9 -66.99(19) . . . . ?
Y1 C7 C8 C9 66.85(19) . . . . ?
Y1 C8 C9 C10 68.29(19) . . . . ?
Y1 C9 C10 C6 67.27(19) . . . . ?
C1 C2 C3 Y1 66.81(19) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C1 C5 Y1 -68.25(19) . . . . ?
C2 C1 C5 C4 -1.3(3) . . . . ?
C2 C3 C4 Y1 67.80(19) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 Y1 69.3(2) . . . . ?
C3 C4 C5 C1 1.4(3) . . . . ?
C5 C1 C2 Y1 67.78(19) . . . . ?
C5 C1 C2 C3 0.7(3) . . . . ?
C6 C7 C8 Y1 -66.94(18) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C6 C10 Y1 68.19(18) . . . . ?
C7 C6 C10 C9 1.2(3) . . . . ?
C7 C8 C9 Y1 -67.46(18) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 Y1 -68.52(19) . . . . ?
C8 C9 C10 C6 -1.3(3) . . . . ?
C10 C6 C7 Y1 -67.94(18) . . . . ?
C10 C6 C7 C8 -0.7(3) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C12 C11 C24 C15 -5.4(4) . . . . ?
C12 C11 C24 C23 175.7(3) . . . . ?
C12 C11 C25 Y1 91.7(3) . . . 2_756 ?
C12 C13 C14 C15 -2.1(5) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
C13 C14 C15 C24 -1.5(5) . . . . ?
C14 C15 C16 C17 178.1(3) . . . . ?
C14 C15 C24 C11 5.2(4) . . . . ?
C14 C15 C24 C23 -175.8(3) . . . . ?
C15 C16 C17 C18 178.5(3) . . . . ?
C15 C16 C17 C22 -2.4(4) . . . . ?
C16 C15 C24 C11 -175.5(3) . . . . ?
C16 C15 C24 C23 3.4(4) . . . . ?
C16 C17 C18 C19 178.1(3) . . . . ?
C16 C17 C22 C21 -176.4(3) . . . . ?
C16 C17 C22 C23 3.8(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C17 C22 C23 C24 -1.6(4) . . . . ?
C18 C17 C22 C21 2.7(4) . . . . ?
C18 C17 C22 C23 -177.1(3) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C19 C20 C21 C22 1.1(5) . . . . ?
C19 C20 C21 C27 -177.9(3) . . . . ?
C20 C21 C22 C17 -2.7(5) . . . . ?
C20 C21 C22 C23 177.0(3) . . . . ?
C21 C22 C23 C24 178.7(3) . . . . ?
C22 C17 C18 C19 -0.9(5) . . . . ?
C22 C23 C24 C11 176.8(3) . . . . ?
C22 C23 C24 C15 -2.1(4) . . . . ?
C24 C11 C12 C13 1.9(5) . . . . ?
C24 C11 C25 Y1 -87.4(3) . . . 2_756 ?
C24 C15 C16 C17 -1.2(4) . . . . ?
C25 C11 C12 C13 -177.2(3) . . . . ?
C25 C11 C24 C15 173.7(2) . . . . ?
C25 C11 C24 C23 -5.2(4) . . . . ?
C27 C21 C22 C17 176.2(3) . . . . ?
C27 C21 C22 C23 -4.0(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.538 0.250 0.250 1012.7 290.1 ?
2 -0.280 -0.250 0.750 1012.7 290.1 ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_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 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.841
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1532077'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2017-02-09
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Y2'
_chemical_formula_sum            'C36 H30 Y2'
_chemical_formula_weight         640.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.58646(13)
_cell_length_b                   10.33636(12)
_cell_length_c                   16.2330(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.2336(16)
_cell_angle_gamma                90
_cell_volume                     1417.81(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29064
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.0420
_cell_measurement_theta_min      4.2640
_exptl_absorpt_coefficient_mu    5.622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2468
_exptl_crystal_size_mid          0.1203
_exptl_crystal_size_min          0.0824
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.349
_diffrn_reflns_theta_min         5.097
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -178.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -28.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  -38.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   85.0000  177.8499 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  120.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 12 omega   57.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  -57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  141.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 24 omega   89.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   75.0000   -5.4932 97

#__ type_ start__ end____ width___ exp.time_
 28 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 31 omega   31.00  109.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   41.00  122.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 35 omega   31.00  109.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 36 omega   89.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 37 omega   41.00  122.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 41 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
 42 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
 44 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 46 omega   31.00  109.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
 47 omega   41.00   98.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 48 omega   85.00  178.00   1.0000    1.0800
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -26.7369 93

#__ type_ start__ end____ width___ exp.time_
 49 omega   23.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 50 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 51 omega   18.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 52 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 53 omega   13.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 54 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -180.0000 171

#__ type_ start__ end____ width___ exp.time_
 55 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -150.0000 171

#__ type_ start__ end____ width___ exp.time_
 56 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000 -120.0000 171

#__ type_ start__ end____ width___ exp.time_
 57 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -90.0000 171

#__ type_ start__ end____ width___ exp.time_
 58 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -60.0000 171

#__ type_ start__ end____ width___ exp.time_
 59 omega  -42.00  129.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988    0.0000  -30.0000 171

#__ type_ start__ end____ width___ exp.time_
 60 omega   57.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -180.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0246855000
_diffrn_orient_matrix_UB_12      0.1454621000
_diffrn_orient_matrix_UB_13      0.0186464000
_diffrn_orient_matrix_UB_21      -0.1692484000
_diffrn_orient_matrix_UB_22      0.0094703000
_diffrn_orient_matrix_UB_23      0.0188004000
_diffrn_orient_matrix_UB_31      0.0629354000
_diffrn_orient_matrix_UB_32      -0.0311053000
_diffrn_orient_matrix_UB_33      0.0927541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2731
_reflns_number_total             2810
_reflns_odcompleteness_completeness 99.96
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00098(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.077
_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)+(0.0333P)²+2.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Y1 Y 0.53018(3) 0.33676(2) 0.45498(2) 0.02259(10) Uani 1 1 d . . . . .
C1 C 0.7396(4) 0.1491(3) 0.4823(2) 0.0364(7) Uani 1 1 d . . . . .
H1 H 0.708122 0.067805 0.460993 0.044 Uiso 1 1 calc R . . . .
C2 C 0.7260(4) 0.1962(3) 0.56201(19) 0.0395(7) Uani 1 1 d . . . . .
H2 H 0.682711 0.151689 0.602355 0.047 Uiso 1 1 calc R . . . .
C3 C 0.7880(4) 0.3202(3) 0.5701(2) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.794334 0.373062 0.616978 0.048 Uiso 1 1 calc R . . . .
C4 C 0.8397(3) 0.3521(3) 0.4953(2) 0.0372(7) Uani 1 1 d . . . . .
H4 H 0.886129 0.429814 0.483872 0.045 Uiso 1 1 calc R . . . .
C5 C 0.8088(3) 0.2461(3) 0.44087(19) 0.0341(6) Uani 1 1 d . . . . .
H5 H 0.830527 0.241293 0.386836 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3858(4) 0.1576(3) 0.35276(19) 0.0378(7) Uani 1 1 d . . . . .
H6 H 0.431634 0.075784 0.355363 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2731(4) 0.2001(3) 0.39943(18) 0.0376(7) Uani 1 1 d . . . . .
H7 H 0.231789 0.151418 0.438685 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2333(4) 0.3281(3) 0.37692(19) 0.0378(7) Uani 1 1 d . . . . .
H8 H 0.160993 0.379559 0.398310 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3231(4) 0.3651(3) 0.31569(18) 0.0380(7) Uani 1 1 d . . . . .
H9 H 0.319992 0.445239 0.289445 0.046 Uiso 1 1 calc R . . . .
C10 C 0.4174(4) 0.2597(3) 0.30153(17) 0.0358(7) Uani 1 1 d . . . . .
H10 H 0.488644 0.257947 0.264558 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5824(2) 0.5666(2) 0.42424(13) 0.0124(4) Uani 1 1 d . . . . .
C12 C 0.6305(3) 0.6658(3) 0.39697(17) 0.0283(6) Uani 1 1 d . . . . .
C13 C 0.6880(3) 0.7794(3) 0.35927(17) 0.0279(6) Uani 1 1 d . . . . .
C14 C 0.8383(3) 0.8281(3) 0.38807(18) 0.0298(6) Uani 1 1 d . . . . .
H14 H 0.902372 0.788620 0.433300 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8942(3) 0.9338(3) 0.35090(18) 0.0311(6) Uani 1 1 d . . . . .
H15 H 0.995134 0.965382 0.371095 0.037 Uiso 1 1 calc R . . . .
C16 C 0.7992(4) 0.9936(3) 0.28283(19) 0.0406(7) Uani 1 1 d . . . . .
H16 H 0.836432 1.064976 0.257295 0.049 Uiso 1 1 calc R . . . .
C17 C 0.6472(4) 0.9450(3) 0.25340(18) 0.0372(7) Uani 1 1 d . . . . .
H17 H 0.582398 0.984046 0.208264 0.045 Uiso 1 1 calc R . . . .
C18 C 0.5946(4) 0.8391(3) 0.29169(18) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.493862 0.806765 0.271716 0.038 Uiso 1 1 calc R . . . .


_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
Y1 C1 2.629(3) . ?
Y1 C2 2.630(3) . ?
Y1 C3 2.637(3) . ?
Y1 C4 2.626(3) . ?
Y1 C5 2.617(3) . ?
Y1 C6 2.644(3) . ?
Y1 C7 2.641(3) . ?
Y1 C8 2.639(3) . ?
Y1 C9 2.633(3) . ?
Y1 C10 2.630(3) . ?
Y1 C11 2.485(2) . ?
Y1 C11 2.539(2) 3_666 ?
C1 H1 0.9300 . ?
C1 C2 1.406(4) . ?
C1 C5 1.398(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.403(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.402(5) . ?
C6 C10 1.400(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(5) . ?
C10 H10 0.9300 . ?
C11 Y1 2.539(2) 3_666 ?
C11 C12 1.217(3) . ?
C12 Y1 2.976(3) 3_666 ?
C12 C13 1.451(4) . ?
C13 C14 1.387(4) . ?
C13 C18 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?

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
C1 Y1 C2 31.02(10) . . ?
C1 Y1 C3 50.92(10) . . ?
C1 Y1 C6 79.58(11) . . ?
C1 Y1 C7 99.66(10) . . ?
C1 Y1 C8 129.01(10) . . ?
C1 Y1 C9 124.36(10) . . ?
C1 Y1 C10 93.56(10) . . ?
C2 Y1 C3 30.50(11) . . ?
C2 Y1 C6 101.59(11) . . ?
C2 Y1 C7 109.10(11) . . ?
C2 Y1 C8 138.42(11) . . ?
C2 Y1 C9 152.08(11) . . ?
C2 Y1 C10 122.87(10) . . ?
C3 Y1 C6 129.81(10) . . ?
C3 Y1 C7 138.83(11) . . ?
C3 Y1 C8 162.90(11) . . ?
C4 Y1 C1 51.03(10) . . ?
C4 Y1 C2 50.88(10) . . ?
C4 Y1 C3 30.95(11) . . ?
C4 Y1 C6 122.66(10) . . ?
C4 Y1 C7 149.86(10) . . ?
C4 Y1 C8 165.95(11) . . ?
C4 Y1 C9 134.95(11) . . ?
C4 Y1 C10 116.12(10) . . ?
C5 Y1 C1 30.92(9) . . ?
C5 Y1 C2 51.18(9) . . ?
C5 Y1 C3 51.20(10) . . ?
C5 Y1 C4 31.04(9) . . ?
C5 Y1 C6 91.62(10) . . ?
C5 Y1 C7 120.01(10) . . ?
C5 Y1 C8 140.00(10) . . ?
C5 Y1 C9 116.95(10) . . ?
C5 Y1 C10 89.84(10) . . ?
C7 Y1 C6 30.76(10) . . ?
C8 Y1 C6 50.94(10) . . ?
C8 Y1 C7 30.74(10) . . ?
C9 Y1 C3 165.90(11) . . ?
C9 Y1 C6 50.88(10) . . ?
C9 Y1 C7 50.96(10) . . ?
C9 Y1 C8 31.12(10) . . ?
C10 Y1 C3 140.63(10) . . ?
C10 Y1 C6 30.79(9) . . ?
C10 Y1 C7 50.95(9) . . ?
C10 Y1 C8 51.20(10) . . ?
C10 Y1 C9 30.86(10) . . ?
C11 Y1 C1 120.17(8) 3_666 . ?
C11 Y1 C1 126.68(9) . . ?
C11 Y1 C2 89.63(8) 3_666 . ?
C11 Y1 C2 122.96(9) . . ?
C11 Y1 C3 82.23(8) 3_666 . ?
C11 Y1 C3 92.63(9) . . ?
C11 Y1 C4 106.90(9) 3_666 . ?
C11 Y1 C4 77.39(8) . . ?
C11 Y1 C5 133.44(8) 3_666 . ?
C11 Y1 C5 97.15(8) . . ?
C11 Y1 C6 128.69(9) . . ?
C11 Y1 C6 124.04(9) 3_666 . ?
C11 Y1 C7 127.78(9) . . ?
C11 Y1 C7 93.69(8) 3_666 . ?
C11 Y1 C8 97.42(9) . . ?
C11 Y1 C8 85.20(8) 3_666 . ?
C11 Y1 C9 109.13(9) 3_666 . ?
C11 Y1 C9 80.77(8) . . ?
C11 Y1 C10 136.36(9) 3_666 . ?
C11 Y1 C10 98.54(8) . . ?
C11 Y1 C11 83.45(7) . 3_666 ?
Y1 C1 H1 117.3 . . ?
C2 C1 Y1 74.55(17) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 Y1 74.07(16) . . ?
C5 C1 H1 126.1 . . ?
C5 C1 C2 107.8(3) . . ?
Y1 C2 H2 116.7 . . ?
C1 C2 Y1 74.43(17) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 Y1 75.03(17) . . ?
C3 C2 C1 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
Y1 C3 H3 117.5 . . ?
C2 C3 Y1 74.48(18) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.1(3) . . ?
C4 C3 Y1 74.09(17) . . ?
C4 C3 H3 126.0 . . ?
Y1 C4 H4 117.0 . . ?
C3 C4 Y1 74.95(17) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Y1 74.11(17) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 H4 126.0 . . ?
Y1 C5 H5 116.2 . . ?
C1 C5 Y1 75.01(17) . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 Y1 74.85(16) . . ?
C4 C5 H5 126.1 . . ?
Y1 C6 H6 117.4 . . ?
C7 C6 Y1 74.51(16) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Y1 74.07(16) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.1(3) . . ?
Y1 C7 H7 116.9 . . ?
C6 C7 Y1 74.73(17) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 Y1 74.55(17) . . ?
C8 C7 C6 108.4(3) . . ?
C8 C7 H7 125.8 . . ?
Y1 C8 H8 117.0 . . ?
C7 C8 Y1 74.71(17) . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.5(3) . . ?
C9 C8 Y1 74.19(17) . . ?
C9 C8 H8 126.3 . . ?
Y1 C9 H9 116.9 . . ?
C8 C9 Y1 74.68(16) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Y1 74.48(17) . . ?
C10 C9 C8 108.0(3) . . ?
C10 C9 H9 126.0 . . ?
Y1 C10 H10 116.3 . . ?
C6 C10 Y1 75.14(16) . . ?
C6 C10 C9 108.1(3) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Y1 74.66(16) . . ?
C9 C10 H10 126.0 . . ?
Y1 C11 Y1 96.55(7) . 3_666 ?
C12 C11 Y1 164.35(19) . . ?
C12 C11 Y1 98.64(17) . 3_666 ?
C11 C12 Y1 57.52(15) . 3_666 ?
C11 C12 C13 176.2(3) . . ?
C13 C12 Y1 126.08(17) . 3_666 ?
C14 C13 C12 121.2(3) . . ?
C18 C13 C12 120.1(3) . . ?
C18 C13 C14 118.6(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.2 . . ?

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
Y1 C1 C2 C3 -68.0(2) . . . . ?
Y1 C1 C5 C4 68.3(2) . . . . ?
Y1 C2 C3 C4 -67.1(2) . . . . ?
Y1 C3 C4 C5 -67.4(2) . . . . ?
Y1 C4 C5 C1 -68.4(2) . . . . ?
Y1 C6 C7 C8 67.6(2) . . . . ?
Y1 C6 C10 C9 -68.0(2) . . . . ?
Y1 C7 C8 C9 67.5(2) . . . . ?
Y1 C8 C9 C10 67.6(2) . . . . ?
Y1 C9 C10 C6 68.3(2) . . . . ?
Y1 C11 C12 Y1 -165.8(8) . . . 3_666 ?
Y1 C12 C13 C14 86.9(3) 3_666 . . . ?
Y1 C12 C13 C18 -95.1(3) 3_666 . . . ?
C1 C2 C3 Y1 67.6(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C5 Y1 -67.5(2) . . . . ?
C2 C1 C5 C4 0.8(3) . . . . ?
C2 C3 C4 Y1 67.3(2) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 Y1 67.9(2) . . . . ?
C3 C4 C5 C1 -0.5(3) . . . . ?
C5 C1 C2 Y1 67.2(2) . . . . ?
C5 C1 C2 C3 -0.8(3) . . . . ?
C6 C7 C8 Y1 -67.7(2) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C10 Y1 67.3(2) . . . . ?
C7 C6 C10 C9 -0.7(3) . . . . ?
C7 C8 C9 Y1 -67.9(2) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 Y1 -67.8(2) . . . . ?
C8 C9 C10 C6 0.6(3) . . . . ?
C10 C6 C7 Y1 -67.1(2) . . . . ?
C10 C6 C7 C8 0.5(3) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
C12 C13 C18 C17 -178.4(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 1 -5 0.0508 3.9989 1.0034 -4.9971 0.1515 -0.7613 -0.2430
-1 -1 5 0.0545 -0.9979 -1.0020 4.9976 -0.0772 0.2534 0.4319
-5 0 -1 0.0682 -5.0022 -0.0021 -1.0004 -0.1424 0.8278 -0.4075
0 5 2 0.0262 -0.0001 4.9992 2.0041 0.7646 0.0850 0.0304
0 -5 3 0.0450 0.0024 -5.0008 2.9945 -0.6715 0.0085 0.4335
0 -1 -5 0.0675 -0.0021 -0.9984 -4.9996 -0.2385 -0.1031 -0.4328
4 -4 -5 0.0429 3.9999 -3.9964 -5.0018 -0.5759 -0.8089 -0.0879
-3 1 5 0.0638 -2.9990 0.9970 4.9991 0.1642 0.6110 0.2439
-3 -5 0 0.0410 -3.0000 -5.0013 -0.0051 -0.8016 0.4603 -0.0337

_olex2_date_sample_data_collection 2014-10-31
_olex2_date_sample_submission    4254591600
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2016/4
_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.
;
####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1532074'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2014-01-21
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H60 Cl Li P2 Y2'
_chemical_formula_sum            'C38 H60 Cl Li P2 Y2'
_chemical_formula_weight         799.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H30 P Y'
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'
Li Li -0.0003 0.0001 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.3342(6)
_cell_length_b                   11.5702(3)
_cell_length_c                   16.8117(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.751(3)
_cell_angle_gamma                90
_cell_volume                     4035.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26697
_cell_measurement_temperature    99.94(18)
_cell_measurement_theta_max      29.9910
_cell_measurement_theta_min      2.6110
_exptl_absorpt_coefficient_mu    3.031
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2246
_exptl_crystal_size_mid          0.1313
_exptl_crystal_size_min          0.0976
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64149
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      99.94(18)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00  -46.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  131.0000  113.8953 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00    4.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -57.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -71.00   13.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -77.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -74.00    3.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -37.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -85.00   -2.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -37.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00   44.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   37.0000 -180.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   34.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00   51.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -47.00   28.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   77.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
 10 omega  -75.00  -27.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  131.0000 -135.4472 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   91.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6417  178.0000  -60.0000 56
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0067926000
_diffrn_orient_matrix_UB_12      -0.0241878000
_diffrn_orient_matrix_UB_13      0.0411888000
_diffrn_orient_matrix_UB_21      0.0006743000
_diffrn_orient_matrix_UB_22      -0.0560028000
_diffrn_orient_matrix_UB_23      -0.0168113000
_diffrn_orient_matrix_UB_31      0.0335081000
_diffrn_orient_matrix_UB_32      0.0060221000
_diffrn_orient_matrix_UB_33      0.0091656000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7517
_reflns_number_total             7646
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.318
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.132
_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)+(0.0364P)²+23.5398P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1208
_refine_special_details          
;
 Refined as a 2-component twin  (BASF 0.25724).
 Disorder of cp-ring C(20) to C(24) on two positions (61:39).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Y1 Y 0.83252(2) 0.25630(5) 0.55964(3) 0.01164(12) Uani 1 1 d . . . . .
Y2 Y 0.84540(2) 0.70986(4) 0.52431(3) 0.01225(12) Uani 1 1 d . . . . .
Cl1 Cl 0.80967(6) 0.48452(11) 0.52288(8) 0.0165(3) Uani 1 1 d . . . . .
P1 P 0.66932(7) 0.32272(11) 0.54209(9) 0.0124(3) Uani 1 1 d . . . . .
P2 P 0.67743(7) 0.67288(12) 0.38281(9) 0.0132(3) Uani 1 1 d . . . . .
Li1 Li 0.6974(5) 0.4960(8) 0.4724(6) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.8319(4) 0.2650(5) 0.4022(4) 0.0275(14) Uani 1 1 d . . . . .
H1 H 0.8432 0.3353 0.3849 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7696(3) 0.2304(6) 0.3925(4) 0.0270(14) Uani 1 1 d . . . . .
H2 H 0.7324 0.2740 0.3677 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7726(3) 0.1201(5) 0.4261(4) 0.0234(13) Uani 1 1 d . . . . .
H3 H 0.7379 0.0772 0.4277 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8368(3) 0.0847(5) 0.4571(4) 0.0241(13) Uani 1 1 d . . . . .
H4 H 0.8523 0.0140 0.4828 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8743(3) 0.1751(6) 0.4426(4) 0.0283(15) Uani 1 1 d . . . . .
H5 H 0.9187 0.1749 0.4572 0.034 Uiso 1 1 calc R U . . .
C6 C 0.9279(3) 0.3541(5) 0.6883(4) 0.0256(14) Uani 1 1 d . . . . .
H6 H 0.9303 0.4344 0.6894 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8947(3) 0.2853(6) 0.7277(4) 0.0251(14) Uani 1 1 d . . . . .
H7 H 0.8713 0.3125 0.7595 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9031(3) 0.1683(6) 0.7109(4) 0.0253(14) Uani 1 1 d . . . . .
H8 H 0.8864 0.1046 0.7294 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9416(3) 0.1661(5) 0.6605(4) 0.0244(13) Uani 1 1 d . . . . .
H9 H 0.9547 0.1002 0.6398 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9564(3) 0.2800(5) 0.6472(4) 0.0209(12) Uani 1 1 d . . . . .
H10 H 0.9813 0.3027 0.6162 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7324(3) 0.2165(5) 0.5862(4) 0.0136(11) Uani 1 1 d . . . . .
H11A H 0.7159 0.1416 0.5622 0.016 Uiso 1 1 calc R U . . .
H11B H 0.7431 0.2121 0.6476 0.016 Uiso 1 1 calc R U . . .
C12 C 0.5913(3) 0.2417(5) 0.4842(4) 0.0194(12) Uani 1 1 d . . . . .
C13 C 0.5980(3) 0.1981(6) 0.4022(4) 0.0272(13) Uani 1 1 d . . . . .
H13A H 0.5608 0.1528 0.3702 0.041 Uiso 1 1 calc R U . . .
H13B H 0.6360 0.1513 0.4166 0.041 Uiso 1 1 calc R U . . .
H13C H 0.6013 0.2628 0.3683 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5337(3) 0.3237(6) 0.4608(4) 0.0289(14) Uani 1 1 d . . . . .
H14A H 0.4957 0.2847 0.4239 0.043 Uiso 1 1 calc R U . . .
H14B H 0.5416 0.3902 0.4319 0.043 Uiso 1 1 calc R U . . .
H14C H 0.5278 0.3479 0.5120 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5793(3) 0.1392(5) 0.5336(4) 0.0257(14) Uani 1 1 d . . . . .
H15A H 0.5704 0.1669 0.5819 0.039 Uiso 1 1 calc R U . . .
H15B H 0.6168 0.0907 0.5531 0.039 Uiso 1 1 calc R U . . .
H15C H 0.5431 0.0956 0.4967 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6645(3) 0.4020(5) 0.6377(4) 0.0192(12) Uani 1 1 d . . . . .
C17 C 0.7338(3) 0.4370(6) 0.6933(4) 0.0265(14) Uani 1 1 d . . . . .
H17A H 0.7330 0.4912 0.7361 0.040 Uiso 1 1 calc R U . . .
H17B H 0.7540 0.4721 0.6578 0.040 Uiso 1 1 calc R U . . .
H17C H 0.7577 0.3697 0.7206 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6259(4) 0.5139(6) 0.6071(5) 0.0370(17) Uani 1 1 d . . . . .
H18A H 0.5817 0.4953 0.5742 0.056 Uiso 1 1 calc R U . . .
H18B H 0.6437 0.5568 0.5722 0.056 Uiso 1 1 calc R U . . .
H18C H 0.6282 0.5596 0.6558 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6364(3) 0.3333(6) 0.6931(4) 0.0241(13) Uani 1 1 d . . . . .
H19A H 0.6406 0.3773 0.7433 0.036 Uiso 1 1 calc R U . . .
H19B H 0.6594 0.2617 0.7098 0.036 Uiso 1 1 calc R U . . .
H19C H 0.5917 0.3177 0.6611 0.036 Uiso 1 1 calc R U . . .
C20A C 0.9083(5) 0.7943(12) 0.4310(8) 0.016(3) Uiso 0.61(2) 1 d . . P A 1
H20A H 0.8892 0.8562 0.3953 0.019 Uiso 0.61(2) 1 calc R U P A 1
C21A C 0.9507(6) 0.8030(9) 0.5168(10) 0.017(3) Uiso 0.61(2) 1 d . . P A 1
H21A H 0.9651 0.8708 0.5477 0.021 Uiso 0.61(2) 1 calc R U P A 1
C22A C 0.9674(5) 0.6873(14) 0.5475(8) 0.024(3) Uiso 0.61(2) 1 d . . P A 1
H22A H 0.9945 0.6665 0.6026 0.028 Uiso 0.61(2) 1 calc R U P A 1
C23A C 0.9353(6) 0.6094(10) 0.4792(10) 0.020(3) Uiso 0.61(2) 1 d . . P A 1
H23A H 0.9374 0.5291 0.4811 0.024 Uiso 0.61(2) 1 calc R U P A 1
C24A C 0.8995(5) 0.6786(13) 0.4079(8) 0.019(3) Uiso 0.61(2) 1 d . . P A 1
H24A H 0.8741 0.6508 0.3541 0.023 Uiso 0.61(2) 1 calc R U P A 1
C20B C 0.9037(8) 0.755(2) 0.4157(12) 0.018(4) Uiso 0.39(2) 1 d . . P A 2
H20B H 0.8793 0.7888 0.3635 0.022 Uiso 0.39(2) 1 calc R U P A 2
C21B C 0.9370(10) 0.8085(16) 0.4855(16) 0.022(5) Uiso 0.39(2) 1 d . . P A 2
H21B H 0.9392 0.8886 0.4901 0.026 Uiso 0.39(2) 1 calc R U P A 2
C22B C 0.9697(7) 0.7333(18) 0.5543(10) 0.013(4) Uiso 0.39(2) 1 d . . P A 2
H22B H 0.9960 0.7522 0.6102 0.016 Uiso 0.39(2) 1 calc R U P A 2
C23B C 0.9529(8) 0.6228(14) 0.5177(13) 0.013(4) Uiso 0.39(2) 1 d . . P A 2
H23B H 0.9672 0.5528 0.5454 0.015 Uiso 0.39(2) 1 calc R U P A 2
C24B C 0.9112(8) 0.6363(18) 0.4330(13) 0.019(4) Uiso 0.39(2) 1 d . . P A 2
H24B H 0.8918 0.5771 0.3948 0.023 Uiso 0.39(2) 1 calc R U P A 2
C25 C 0.8714(4) 0.8604(6) 0.6480(5) 0.0352(17) Uani 1 1 d . . . . .
H25 H 0.8976 0.9212 0.6446 0.042 Uiso 1 1 calc R U . . .
C26 C 0.8031(4) 0.8579(6) 0.6123(4) 0.0340(16) Uani 1 1 d . . . . .
H26 H 0.7763 0.9177 0.5826 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7837(3) 0.7503(6) 0.6296(4) 0.0258(14) Uani 1 1 d . . . . .
H27 H 0.7414 0.7241 0.6121 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8389(3) 0.6878(5) 0.6781(4) 0.0261(13) Uani 1 1 d . . . . .
H28 H 0.8395 0.6133 0.6992 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8919(3) 0.7553(7) 0.6892(4) 0.0313(16) Uani 1 1 d . . . . .
H29 H 0.9346 0.7342 0.7192 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7462(3) 0.7672(5) 0.4044(4) 0.0158(11) Uani 1 1 d . . . . .
H30A H 0.7341 0.8440 0.4161 0.019 Uiso 1 1 calc R U . . .
H30B H 0.7561 0.7722 0.3529 0.019 Uiso 1 1 calc R U . . .
C31 C 0.6669(3) 0.5986(5) 0.2791(4) 0.0216(12) Uani 1 1 d . . . . .
C32 C 0.6215(4) 0.4941(6) 0.2672(5) 0.0396(18) Uani 1 1 d . . . . .
H32A H 0.5789 0.5209 0.2588 0.059 Uiso 1 1 calc R U . . .
H32B H 0.6371 0.4461 0.3173 0.059 Uiso 1 1 calc R U . . .
H32C H 0.6203 0.4503 0.2181 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7330(3) 0.5521(6) 0.2863(4) 0.0332(16) Uani 1 1 d . . . . .
H33A H 0.7287 0.5100 0.2352 0.050 Uiso 1 1 calc R U . . .
H33B H 0.7495 0.5017 0.3349 0.050 Uiso 1 1 calc R U . . .
H33C H 0.7622 0.6155 0.2931 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6416(3) 0.6756(6) 0.1991(4) 0.0285(14) Uani 1 1 d . . . . .
H34A H 0.6676 0.7440 0.2082 0.043 Uiso 1 1 calc R U . . .
H34B H 0.5977 0.6969 0.1883 0.043 Uiso 1 1 calc R U . . .
H34C H 0.6436 0.6340 0.1507 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6056(3) 0.7693(5) 0.3694(4) 0.0149(11) Uani 1 1 d . . . . .
C36 C 0.5994(3) 0.8754(5) 0.3120(4) 0.0243(13) Uani 1 1 d . . . . .
H36A H 0.5871 0.8511 0.2535 0.037 Uiso 1 1 calc R U . . .
H36B H 0.6401 0.9149 0.3294 0.037 Uiso 1 1 calc R U . . .
H36C H 0.5673 0.9267 0.3171 0.037 Uiso 1 1 calc R U . . .
C37 C 0.6166(3) 0.8119(6) 0.4602(4) 0.0236(13) Uani 1 1 d . . . . .
H37A H 0.5793 0.8537 0.4596 0.035 Uiso 1 1 calc R U . . .
H37B H 0.6535 0.8619 0.4797 0.035 Uiso 1 1 calc R U . . .
H37C H 0.6238 0.7469 0.4980 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5429(3) 0.7008(6) 0.3376(5) 0.0291(14) Uani 1 1 d . . . . .
H38A H 0.5462 0.6368 0.3754 0.044 Uiso 1 1 calc R U . . .
H38B H 0.5350 0.6723 0.2809 0.044 Uiso 1 1 calc R U . . .
H38C H 0.5079 0.7500 0.3364 0.044 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
Y1 Cl1 2.7169(14) . ?
Y1 C1 2.643(6) . ?
Y1 C2 2.652(6) . ?
Y1 C3 2.662(6) . ?
Y1 C4 2.655(6) . ?
Y1 C5 2.643(6) . ?
Y1 C6 2.661(6) . ?
Y1 C7 2.668(6) . ?
Y1 C8 2.649(6) . ?
Y1 C9 2.614(6) . ?
Y1 C10 2.623(5) . ?
Y1 C11 2.480(5) . ?
Y2 C30 2.470(6) . ?
Cl1 Li1 2.334(10) . ?
P1 Li1 2.515(9) . ?
P1 C11 1.808(5) . ?
P1 C12 1.899(6) . ?
P1 C16 1.888(6) . ?
P2 Li1 2.482(9) . ?
P2 C30 1.809(6) . ?
P2 C31 1.879(6) . ?
P2 C35 1.897(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(10) . ?
C1 C5 1.401(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.410(9) . ?
C6 C10 1.394(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.412(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(9) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.526(9) . ?
C12 C14 1.527(8) . ?
C12 C15 1.527(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.536(8) . ?
C16 C18 1.534(8) . ?
C16 C19 1.525(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.406(16) . ?
C20A C24A 1.387(16) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.434(17) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.427(17) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.415(16) . ?
C24A H24A 0.9300 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.29(3) . ?
C20B C24B 1.40(3) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.42(3) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.41(2) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.39(2) . ?
C24B H24B 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.416(10) . ?
C25 C29 1.391(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(10) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.543(9) . ?
C31 C33 1.534(9) . ?
C31 C34 1.536(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.536(8) . ?
C35 C37 1.535(8) . ?
C35 C38 1.525(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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
C1 Y1 Cl1 78.71(14) . . ?
C1 Y1 C2 30.6(2) . . ?
C1 Y1 C3 50.5(2) . . ?
C1 Y1 C4 50.67(19) . . ?
C1 Y1 C6 120.2(2) . . ?
C1 Y1 C7 149.7(2) . . ?
C1 Y1 C8 139.1(2) . . ?
C2 Y1 Cl1 83.56(15) . . ?
C2 Y1 C3 30.3(2) . . ?
C2 Y1 C4 50.17(19) . . ?
C2 Y1 C6 149.2(2) . . ?
C2 Y1 C7 179.1(2) . . ?
C3 Y1 Cl1 112.97(15) . . ?
C3 Y1 C7 150.4(2) . . ?
C4 Y1 Cl1 128.91(14) . . ?
C4 Y1 C3 30.35(19) . . ?
C4 Y1 C6 129.5(2) . . ?
C4 Y1 C7 130.7(2) . . ?
C5 Y1 Cl1 105.34(17) . . ?
C5 Y1 C1 30.7(2) . . ?
C5 Y1 C2 50.6(2) . . ?
C5 Y1 C3 50.74(19) . . ?
C5 Y1 C4 31.0(2) . . ?
C5 Y1 C6 111.1(2) . . ?
C5 Y1 C7 130.1(2) . . ?
C5 Y1 C8 109.2(2) . . ?
C6 Y1 Cl1 78.33(14) . . ?
C6 Y1 C3 159.68(19) . . ?
C6 Y1 C7 30.7(2) . . ?
C7 Y1 Cl1 95.67(16) . . ?
C8 Y1 Cl1 125.93(15) . . ?
C8 Y1 C2 150.1(2) . . ?
C8 Y1 C3 121.1(2) . . ?
C8 Y1 C4 100.6(2) . . ?
C8 Y1 C6 51.0(2) . . ?
C8 Y1 C7 30.8(2) . . ?
C9 Y1 Cl1 125.94(14) . . ?
C9 Y1 C1 108.8(2) . . ?
C9 Y1 C2 130.0(2) . . ?
C9 Y1 C3 111.5(2) . . ?
C9 Y1 C4 82.8(2) . . ?
C9 Y1 C5 80.8(2) . . ?
C9 Y1 C6 50.9(2) . . ?
C9 Y1 C7 50.9(2) . . ?
C9 Y1 C8 31.1(2) . . ?
C9 Y1 C10 30.9(2) . . ?
C10 Y1 Cl1 95.52(14) . . ?
C10 Y1 C1 99.9(2) . . ?
C10 Y1 C2 129.9(2) . . ?
C10 Y1 C3 129.13(19) . . ?
C10 Y1 C4 99.1(2) . . ?
C10 Y1 C5 82.3(2) . . ?
C10 Y1 C6 30.6(2) . . ?
C10 Y1 C7 50.60(19) . . ?
C10 Y1 C8 51.14(19) . . ?
C11 Y1 Cl1 96.63(12) . . ?
C11 Y1 C1 121.1(2) . . ?
C11 Y1 C2 90.6(2) . . ?
C11 Y1 C3 80.65(19) . . ?
C11 Y1 C4 103.30(19) . . ?
C11 Y1 C5 131.2(2) . . ?
C11 Y1 C6 115.9(2) . . ?
C11 Y1 C7 89.01(19) . . ?
C11 Y1 C8 90.64(19) . . ?
C11 Y1 C9 119.62(19) . . ?
C11 Y1 C10 138.77(19) . . ?
Li1 Cl1 Y1 102.9(2) . . ?
C11 P1 Li1 116.2(3) . . ?
C11 P1 C12 107.6(3) . . ?
C11 P1 C16 105.2(3) . . ?
C12 P1 Li1 119.6(3) . . ?
C16 P1 Li1 96.4(3) . . ?
C16 P1 C12 110.2(3) . . ?
C30 P2 Li1 115.3(3) . . ?
C30 P2 C31 105.5(3) . . ?
C30 P2 C35 106.7(3) . . ?
C31 P2 Li1 96.8(3) . . ?
C31 P2 C35 110.4(3) . . ?
C35 P2 Li1 120.7(3) . . ?
Cl1 Li1 P1 101.8(3) . . ?
Cl1 Li1 P2 101.2(3) . . ?
P2 Li1 P1 156.9(5) . . ?
Y1 C1 H1 116.4 . . ?
C2 C1 Y1 75.1(3) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.0(6) . . ?
C5 C1 Y1 74.6(3) . . ?
C5 C1 H1 126.0 . . ?
Y1 C2 H2 116.7 . . ?
C1 C2 Y1 74.4(3) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Y1 75.3(4) . . ?
C3 C2 C1 108.7(6) . . ?
C3 C2 H2 125.7 . . ?
Y1 C3 H3 117.1 . . ?
C2 C3 Y1 74.5(3) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.1(6) . . ?
C4 C3 Y1 74.5(3) . . ?
C4 C3 H3 125.9 . . ?
Y1 C4 H4 116.9 . . ?
C3 C4 Y1 75.1(3) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.1(6) . . ?
C5 C4 Y1 74.0(3) . . ?
C5 C4 H4 126.0 . . ?
Y1 C5 H5 116.2 . . ?
C1 C5 Y1 74.6(3) . . ?
C1 C5 C4 107.2(6) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 Y1 75.0(3) . . ?
C4 C5 H5 126.4 . . ?
Y1 C6 H6 117.7 . . ?
C7 C6 Y1 74.9(3) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 Y1 73.2(3) . . ?
C10 C6 H6 126.2 . . ?
C10 C6 C7 107.6(6) . . ?
Y1 C7 H7 117.9 . . ?
C6 C7 Y1 74.4(3) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 C8 108.4(6) . . ?
C8 C7 Y1 73.9(3) . . ?
C8 C7 H7 125.8 . . ?
Y1 C8 H8 117.2 . . ?
C7 C8 Y1 75.4(3) . . ?
C7 C8 H8 126.5 . . ?
C7 C8 C9 107.0(6) . . ?
C9 C8 Y1 73.1(3) . . ?
C9 C8 H8 126.5 . . ?
Y1 C9 H9 115.6 . . ?
C8 C9 Y1 75.8(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Y1 74.9(3) . . ?
C10 C9 C8 108.2(6) . . ?
C10 C9 H9 125.9 . . ?
Y1 C10 H10 116.0 . . ?
C6 C10 Y1 76.2(3) . . ?
C6 C10 C9 108.8(6) . . ?
C6 C10 H10 125.6 . . ?
C9 C10 Y1 74.2(3) . . ?
C9 C10 H10 125.6 . . ?
Y1 C11 H11A 108.6 . . ?
Y1 C11 H11B 108.6 . . ?
P1 C11 Y1 114.7(3) . . ?
P1 C11 H11A 108.6 . . ?
P1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 P1 104.3(4) . . ?
C13 C12 C14 109.1(5) . . ?
C13 C12 C15 109.2(5) . . ?
C14 C12 P1 110.5(4) . . ?
C14 C12 C15 108.8(5) . . ?
C15 C12 P1 114.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 106.5(4) . . ?
C18 C16 P1 109.1(4) . . ?
C18 C16 C17 107.2(5) . . ?
C19 C16 P1 115.6(4) . . ?
C19 C16 C17 108.4(5) . . ?
C19 C16 C18 109.7(5) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A C20A H20A 125.4 . . ?
C24A C20A H20A 125.4 . . ?
C24A C20A C21A 109.1(10) . . ?
C20A C21A H21A 126.6 . . ?
C20A C21A C22A 106.8(10) . . ?
C22A C21A H21A 126.6 . . ?
C21A C22A H22A 125.9 . . ?
C23A C22A C21A 108.3(10) . . ?
C23A C22A H22A 125.9 . . ?
C22A C23A H23A 126.8 . . ?
C24A C23A C22A 106.4(10) . . ?
C24A C23A H23A 126.8 . . ?
C20A C24A C23A 109.4(9) . . ?
C20A C24A H24A 125.3 . . ?
C23A C24A H24A 125.3 . . ?
C21B C20B H20B 126.4 . . ?
C21B C20B C24B 107.3(17) . . ?
C24B C20B H20B 126.4 . . ?
C20B C21B H21B 123.3 . . ?
C20B C21B C22B 113.4(17) . . ?
C22B C21B H21B 123.3 . . ?
C21B C22B H22B 128.4 . . ?
C23B C22B C21B 103.1(14) . . ?
C23B C22B H22B 128.4 . . ?
C22B C23B H23B 125.8 . . ?
C24B C23B C22B 108.3(13) . . ?
C24B C23B H23B 125.8 . . ?
C20B C24B H24B 126.1 . . ?
C23B C24B C20B 107.9(15) . . ?
C23B C24B H24B 126.1 . . ?
C26 C25 H25 126.3 . . ?
C29 C25 H25 126.3 . . ?
C29 C25 C26 107.4(6) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 C25 107.5(6) . . ?
C27 C26 H26 126.2 . . ?
C26 C27 H27 126.0 . . ?
C26 C27 C28 108.1(6) . . ?
C28 C27 H27 126.0 . . ?
C27 C28 H28 125.8 . . ?
C29 C28 C27 108.3(6) . . ?
C29 C28 H28 125.8 . . ?
C25 C29 H29 125.6 . . ?
C28 C29 C25 108.7(6) . . ?
C28 C29 H29 125.6 . . ?
Y2 C30 H30A 108.3 . . ?
Y2 C30 H30B 108.3 . . ?
P2 C30 Y2 116.1(3) . . ?
P2 C30 H30A 108.3 . . ?
P2 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 P2 109.2(4) . . ?
C33 C31 P2 107.6(4) . . ?
C33 C31 C32 107.6(6) . . ?
C33 C31 C34 107.7(5) . . ?
C34 C31 P2 115.3(4) . . ?
C34 C31 C32 109.3(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 114.9(4) . . ?
C37 C35 P2 104.7(4) . . ?
C37 C35 C36 108.2(5) . . ?
C38 C35 P2 111.3(4) . . ?
C38 C35 C36 109.8(5) . . ?
C38 C35 C37 107.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Y1 C1 C2 C3 -68.1(4) . . . . ?
Y1 C1 C5 C4 68.5(4) . . . . ?
Y1 C2 C3 C4 -67.5(4) . . . . ?
Y1 C3 C4 C5 -67.3(4) . . . . ?
Y1 C4 C5 C1 -68.3(4) . . . . ?
Y1 C6 C7 C8 66.6(4) . . . . ?
Y1 C6 C10 C9 -67.7(4) . . . . ?
Y1 C7 C8 C9 66.8(4) . . . . ?
Y1 C8 C9 C10 68.5(4) . . . . ?
Y1 C9 C10 C6 69.0(4) . . . . ?
Li1 P1 C11 Y1 -4.3(4) . . . . ?
Li1 P1 C12 C13 61.3(5) . . . . ?
Li1 P1 C12 C14 -55.8(6) . . . . ?
Li1 P1 C12 C15 -179.2(4) . . . . ?
Li1 P1 C16 C17 -69.9(4) . . . . ?
Li1 P1 C16 C18 45.4(5) . . . . ?
Li1 P1 C16 C19 169.7(5) . . . . ?
Li1 P2 C30 Y2 -3.6(4) . . . . ?
Li1 P2 C31 C32 46.5(5) . . . . ?
Li1 P2 C31 C33 -70.0(5) . . . . ?
Li1 P2 C31 C34 169.9(5) . . . . ?
Li1 P2 C35 C36 -179.9(5) . . . . ?
Li1 P2 C35 C37 61.6(5) . . . . ?
Li1 P2 C35 C38 -54.4(5) . . . . ?
C1 C2 C3 Y1 67.5(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C2 C1 C5 Y1 -68.3(4) . . . . ?
C2 C1 C5 C4 0.3(7) . . . . ?
C2 C3 C4 Y1 67.5(4) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 Y1 68.0(4) . . . . ?
C3 C4 C5 C1 -0.3(7) . . . . ?
C5 C1 C2 Y1 68.0(4) . . . . ?
C5 C1 C2 C3 -0.1(7) . . . . ?
C6 C7 C8 Y1 -66.9(4) . . . . ?
C6 C7 C8 C9 -0.2(7) . . . . ?
C7 C6 C10 Y1 67.7(4) . . . . ?
C7 C6 C10 C9 0.0(7) . . . . ?
C7 C8 C9 Y1 -68.3(4) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C8 C9 C10 Y1 -69.1(4) . . . . ?
C8 C9 C10 C6 -0.1(7) . . . . ?
C10 C6 C7 Y1 -66.5(4) . . . . ?
C10 C6 C7 C8 0.1(7) . . . . ?
C11 P1 C12 C13 -74.2(4) . . . . ?
C11 P1 C12 C14 168.6(4) . . . . ?
C11 P1 C12 C15 45.2(5) . . . . ?
C11 P1 C16 C17 49.5(4) . . . . ?
C11 P1 C16 C18 164.9(5) . . . . ?
C11 P1 C16 C19 -70.9(5) . . . . ?
C12 P1 C11 Y1 133.0(3) . . . . ?
C12 P1 C16 C17 165.2(4) . . . . ?
C12 P1 C16 C18 -79.4(5) . . . . ?
C12 P1 C16 C19 44.8(5) . . . . ?
C16 P1 C11 Y1 -109.6(3) . . . . ?
C16 P1 C12 C13 171.6(4) . . . . ?
C16 P1 C12 C14 54.4(5) . . . . ?
C16 P1 C12 C15 -69.0(5) . . . . ?
C20A C21A C22A C23A 0.6(12) . . . . ?
C21A C20A C24A C23A 1.0(12) . . . . ?
C21A C22A C23A C24A 0.0(11) . . . . ?
C22A C23A C24A C20A -0.6(11) . . . . ?
C24A C20A C21A C22A -1.0(12) . . . . ?
C20B C21B C22B C23B 0.6(18) . . . . ?
C21B C20B C24B C23B -1.7(18) . . . . ?
C21B C22B C23B C24B -1.6(16) . . . . ?
C22B C23B C24B C20B 2.1(16) . . . . ?
C24B C20B C21B C22B 1(2) . . . . ?
C25 C26 C27 C28 2.0(7) . . . . ?
C26 C25 C29 C28 1.4(8) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C28 C29 C25 -0.2(7) . . . . ?
C29 C25 C26 C27 -2.2(8) . . . . ?
C30 P2 C31 C32 165.2(5) . . . . ?
C30 P2 C31 C33 48.7(5) . . . . ?
C30 P2 C31 C34 -71.4(5) . . . . ?
C30 P2 C35 C36 45.9(5) . . . . ?
C30 P2 C35 C37 -72.7(4) . . . . ?
C30 P2 C35 C38 171.4(4) . . . . ?
C31 P2 C30 Y2 -109.1(3) . . . . ?
C31 P2 C35 C36 -68.2(5) . . . . ?
C31 P2 C35 C37 173.2(4) . . . . ?
C31 P2 C35 C38 57.3(5) . . . . ?
C35 P2 C30 Y2 133.5(3) . . . . ?
C35 P2 C31 C32 -79.9(5) . . . . ?
C35 P2 C31 C33 163.6(4) . . . . ?
C35 P2 C31 C34 43.5(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-28 -1 -2 0.0386 -27.9854 -0.9927 -1.9997 -0.2484 0.0703 -0.9620
14 -7 -22 0.1201 14.0108 -6.9835 -21.9490 -0.6400 0.7695 0.2262
-11 7 22 0.1108 -11.0158 6.9841 21.9488 0.6603 -0.7675 -0.1259
29 -6 -6 0.0431 28.9659 -5.9909 -5.9953 0.0947 0.4558 0.8796
10 15 2 0.0953 10.0051 14.9715 2.0092 -0.2114 -0.8655 0.4438
-10 -15 -2 0.1030 -10.0051 -14.9715 -2.0092 0.2114 0.8655 -0.4438
-12 -3 23 0.0571 -11.9501 -3.0058 22.9676 0.9375 -0.2258 -0.2080
12 3 -23 0.0742 11.9501 3.0058 -22.9676 -0.9375 0.2258 0.2080
28 1 2 0.0590 27.9854 0.9927 1.9997 0.2484 -0.0703 0.9620
-29 6 6 0.0653 -28.9659 5.9909 5.9953 -0.0947 -0.4558 -0.8796

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1532073'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2014-07-25
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H52 Er2 P2'
_chemical_formula_sum            'C34 H52 Er2 P2'
_chemical_formula_weight         857.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H26 Er P'
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'
Er Er -9.4367 3.9380 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9396(5)
_cell_length_b                   8.62382(18)
_cell_length_c                   22.3700(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.104(3)
_cell_angle_gamma                90
_cell_volume                     3307.74(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11291
_cell_measurement_temperature    99.94(15)
_cell_measurement_theta_max      71.8700
_cell_measurement_theta_min      4.0940
_exptl_absorpt_coefficient_mu    10.188
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.0927
_exptl_crystal_size_mid          0.0241
_exptl_crystal_size_min          0.0199
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.994
_diffrn_reflns_theta_min         4.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.94(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  127.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   66.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   58.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   80.00  111.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   19.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   19.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   90.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   13.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   76.00  112.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 18 omega   27.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   74.00  115.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   13.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 21 omega   57.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega   86.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  148.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 63

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 26 omega   43.00  122.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
 27 omega  115.00  149.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  109.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 29 omega  124.00  160.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  173.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 92

#__ type_ start__ end____ width___ exp.time_
 31 omega   35.00  106.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  110.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   85.00  113.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  166.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
 37 omega   48.00  102.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 38 omega  146.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  120.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 41 omega   85.00  163.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 42 omega   86.00  111.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 43 omega   31.00  109.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 44 omega   81.00  116.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 45 omega  119.00  174.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 46 omega   85.00  111.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 47 omega   42.00   97.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   82.00  108.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000 -159.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega  134.00  178.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.0000 -159.0000 44

#__ type_ start__ end____ width___ exp.time_
 51 omega   89.00  176.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 87

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  107.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 53 omega   86.00  110.00   1.0000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 24
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0216367000
_diffrn_orient_matrix_UB_12      0.1440564000
_diffrn_orient_matrix_UB_13      0.0423144000
_diffrn_orient_matrix_UB_21      -0.0729844000
_diffrn_orient_matrix_UB_22      0.0842915000
_diffrn_orient_matrix_UB_23      -0.0407927000
_diffrn_orient_matrix_UB_31      -0.0477001000
_diffrn_orient_matrix_UB_32      -0.0635311000
_diffrn_orient_matrix_UB_33      0.0417260000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2989
_reflns_number_total             3261
_reflns_odcompleteness_completeness 99.97
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.041
_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)+(0.0200P)²+19.8930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          
;
   Disorder of one cp- and corresponding i-propylgroup on two positions (79:21).
   Disorder of C(11) on two positions (90:10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Er1 Er 0.28480(2) 0.23522(2) 0.40388(2) 0.02253(7) Uani 1 1 d . . . . .
P1 P 0.35774(5) 0.39197(10) 0.57711(4) 0.02311(17) Uani 1 1 d . . . . .
C1 C 0.3284(3) -0.0238(7) 0.3635(3) 0.0328(6) Uani 0.792(5) 1 d . . P A 1
H1 H 0.3000 -0.0533 0.3232 0.039 Uiso 0.792(5) 1 calc R U P A 1
C2 C 0.3955(3) 0.0718(6) 0.3796(3) 0.0328(6) Uani 0.792(5) 1 d . . P A 1
H2 H 0.4198 0.1151 0.3522 0.039 Uiso 0.792(5) 1 calc R U P A 1
C3 C 0.4188(3) 0.0891(7) 0.4454(3) 0.0328(6) Uani 0.792(5) 1 d . . P A 1
H3 H 0.4612 0.1466 0.4688 0.039 Uiso 0.792(5) 1 calc R U P A 1
C4 C 0.3675(3) 0.0055(6) 0.4691(2) 0.0328(6) Uani 0.792(5) 1 d . . P A 1
H4 H 0.3696 -0.0016 0.5111 0.039 Uiso 0.792(5) 1 calc R U P A 1
C5 C 0.3122(3) -0.0663(7) 0.4192(3) 0.0328(6) Uani 0.792(5) 1 d . . P A 1
H5 H 0.2719 -0.1307 0.4222 0.039 Uiso 0.792(5) 1 calc R U P A 1
C1B C 0.3686(12) 0.045(2) 0.3558(11) 0.0328(6) Uani 0.208(5) 1 d . . P A 2
H1B H 0.3701 0.0700 0.3156 0.039 Uiso 0.208(5) 1 calc R U P A 2
C2B C 0.4202(11) 0.102(2) 0.4153(12) 0.0328(6) Uani 0.208(5) 1 d . . P A 2
H2B H 0.4615 0.1710 0.4210 0.039 Uiso 0.208(5) 1 calc R U P A 2
C3B C 0.3946(13) 0.030(3) 0.4622(10) 0.0328(6) Uani 0.208(5) 1 d . . P A 2
H3B H 0.4180 0.0399 0.5050 0.039 Uiso 0.208(5) 1 calc R U P A 2
C4B C 0.3308(12) -0.055(3) 0.4350(10) 0.0328(6) Uani 0.208(5) 1 d . . P A 2
H4B H 0.3008 -0.1068 0.4562 0.039 Uiso 0.208(5) 1 calc R U P A 2
C5B C 0.3168(13) -0.053(3) 0.3727(12) 0.0328(6) Uani 0.208(5) 1 d . . P A 2
H5B H 0.2779 -0.1104 0.3447 0.039 Uiso 0.208(5) 1 calc R U P A 2
C6 C 0.1933(2) 0.3219(5) 0.29377(16) 0.0339(8) Uani 1 1 d . . . . .
H6 H 0.1497 0.2609 0.2758 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2670(2) 0.3016(5) 0.28585(17) 0.0381(9) Uani 1 1 d . . . . .
H7 H 0.2810 0.2253 0.2618 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3160(3) 0.4168(5) 0.32067(18) 0.0430(10) Uani 1 1 d . . . . .
H8 H 0.3687 0.4294 0.3242 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2722(3) 0.5091(5) 0.34907(18) 0.0422(10) Uani 1 1 d . . . . .
H9 H 0.2903 0.5954 0.3741 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1957(3) 0.4488(5) 0.33322(18) 0.0408(9) Uani 1 1 d . . . . .
H10 H 0.1546 0.4864 0.3465 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3272(2) 0.4156(4) 0.49350(15) 0.0193(8) Uani 0.903(7) 1 d . . P A 1
H11A H 0.3700 0.4720 0.4854 0.023 Uiso 0.903(7) 1 calc R U P A 1
H11B H 0.2847 0.4895 0.4861 0.023 Uiso 0.903(7) 1 calc R U P A 1
C11B C 0.2920(19) 0.348(4) 0.5075(14) 0.0193(8) Uani 0.097(7) 1 d . . P A 2
H11C H 0.2656 0.4469 0.4959 0.023 Uiso 0.097(7) 1 calc R U P A 2
H11D H 0.2549 0.2847 0.5205 0.023 Uiso 0.097(7) 1 calc R U P A 2
C12 C 0.4491(2) 0.2744(4) 0.59493(16) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.4343 0.1715 0.5768 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5096(2) 0.3386(5) 0.56554(18) 0.0368(9) Uani 1 1 d . . . . .
H13A H 0.5320 0.4316 0.5870 0.055 Uiso 1 1 calc R U . . .
H13B H 0.4849 0.3616 0.5222 0.055 Uiso 1 1 calc R U . . .
H13C H 0.5499 0.2629 0.5689 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4879(2) 0.2507(5) 0.66504(17) 0.0389(9) Uani 1 1 d . . . . .
H14A H 0.5334 0.1870 0.6711 0.058 Uiso 1 1 calc R U . . .
H14B H 0.4519 0.2008 0.6832 0.058 Uiso 1 1 calc R U . . .
H14C H 0.5027 0.3495 0.6848 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4040(3) 0.5768(8) 0.6180(3) 0.0317(13) Uani 0.792(5) 1 d . . P A 1
H15 H 0.4605 0.5614 0.6280 0.038 Uiso 0.792(5) 1 calc R U P A 1
C15B C 0.3762(16) 0.595(4) 0.6110(15) 0.0317(13) Uani 0.208(5) 1 d . . P A 2
H15B H 0.3278 0.6520 0.5921 0.038 Uiso 0.208(5) 1 calc R U P A 2
C16 C 0.3877(3) 0.6005(5) 0.68075(17) 0.0378(9) Uani 1 1 d . . . . .
H16A H 0.4162 0.6891 0.7016 0.057 Uiso 1 1 calc R U . A 1
H16B H 0.4037 0.5101 0.7063 0.057 Uiso 1 1 calc R U . A 1
H16C H 0.3328 0.6174 0.6737 0.057 Uiso 1 1 calc R U . A 1
C17 C 0.3858(4) 0.7215(6) 0.5772(3) 0.0402(12) Uani 0.792(5) 1 d . . P A 1
H17A H 0.3311 0.7441 0.5670 0.060 Uiso 0.792(5) 1 calc R U P A 1
H17B H 0.3997 0.7041 0.5395 0.060 Uiso 0.792(5) 1 calc R U P A 1
H17C H 0.4152 0.8074 0.5995 0.060 Uiso 0.792(5) 1 calc R U P A 1
C17B C 0.4370(14) 0.683(2) 0.5949(10) 0.0402(12) Uani 0.208(5) 1 d . . P A 2
H17D H 0.4287 0.6777 0.5505 0.060 Uiso 0.208(5) 1 calc R U P A 2
H17E H 0.4352 0.7889 0.6073 0.060 Uiso 0.208(5) 1 calc R U P A 2
H17F H 0.4870 0.6394 0.6162 0.060 Uiso 0.208(5) 1 calc R U P A 2


_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
Er1 P1 2.9264(9) 7_556 ?
Er1 C1 2.614(6) . ?
Er1 C2 2.619(5) . ?
Er1 C3 2.629(5) . ?
Er1 C4 2.642(5) . ?
Er1 C5 2.650(6) . ?
Er1 C1B 2.655(18) . ?
Er1 C2B 2.631(18) . ?
Er1 C3B 2.68(2) . ?
Er1 C4B 2.66(2) . ?
Er1 C5B 2.69(2) . ?
Er1 C6 2.635(3) . ?
Er1 C7 2.628(4) . ?
Er1 C8 2.616(4) . ?
Er1 C9 2.640(4) . ?
Er1 C10 2.638(4) . ?
Er1 C11 2.474(3) . ?
Er1 C11B 2.48(3) . ?
Er1 C11B 2.82(3) 7_556 ?
P1 Er1 2.9263(9) 7_556 ?
P1 C11 1.799(3) . ?
P1 C11B 1.70(3) . ?
P1 C12 1.868(4) . ?
P1 C15 1.902(7) . ?
P1 C15B 1.90(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.416(8) . ?
C1 C5 1.408(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(7) . ?
C5 H5 0.9300 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.46(3) . ?
C1B C5B 1.39(3) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.41(3) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.35(3) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.34(3) . ?
C5B H5B 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.395(6) . ?
C6 C10 1.399(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.402(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11B Er1 2.82(3) 7_556 ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12 H12 0.9800 . ?
C12 C13 1.528(5) . ?
C12 C14 1.531(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.530(8) . ?
C15 C17 1.523(8) . ?
C15B H15B 0.9800 . ?
C15B C16 1.51(3) . ?
C15B C17B 1.46(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?

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
C1 Er1 P1 95.33(13) . 7_556 ?
C1 Er1 C2 31.41(16) . . ?
C1 Er1 C3 51.49(17) . . ?
C1 Er1 C4 51.24(18) . . ?
C1 Er1 C5 31.02(18) . . ?
C1 Er1 C6 94.96(17) . . ?
C1 Er1 C7 78.41(17) . . ?
C1 Er1 C8 96.72(17) . . ?
C1 Er1 C9 126.68(17) . . ?
C1 Er1 C10 125.42(17) . . ?
C2 Er1 P1 125.23(13) . 7_556 ?
C2 Er1 C3 31.24(16) . . ?
C2 Er1 C4 51.26(17) . . ?
C2 Er1 C5 51.36(18) . . ?
C2 Er1 C6 105.13(16) . . ?
C2 Er1 C7 77.57(16) . . ?
C2 Er1 C9 110.59(16) . . ?
C2 Er1 C10 127.92(16) . . ?
C3 Er1 P1 121.08(16) . 7_556 ?
C3 Er1 C4 30.61(17) . . ?
C3 Er1 C5 50.85(17) . . ?
C3 Er1 C6 136.01(17) . . ?
C3 Er1 C9 122.49(19) . . ?
C3 Er1 C10 151.17(19) . . ?
C4 Er1 P1 90.64(14) . 7_556 ?
C4 Er1 C5 30.72(14) . . ?
C5 Er1 P1 75.53(13) . 7_556 ?
C1B Er1 P1 116.8(5) . 7_556 ?
C1B Er1 C3B 50.8(6) . . ?
C1B Er1 C4B 50.0(8) . . ?
C1B Er1 C5B 30.2(6) . . ?
C1B Er1 C11B 125.4(8) . 7_556 ?
C2B Er1 P1 130.0(5) . 7_556 ?
C2B Er1 C1B 32.2(6) . . ?
C2B Er1 C3B 30.7(7) . . ?
C2B Er1 C4B 50.0(7) . . ?
C2B Er1 C5B 50.2(7) . . ?
C2B Er1 C6 121.2(6) . . ?
C2B Er1 C9 112.8(5) . . ?
C2B Er1 C10 138.0(6) . . ?
C2B Er1 C11B 116.6(8) . 7_556 ?
C3B Er1 P1 103.3(6) . 7_556 ?
C3B Er1 C5B 48.3(7) . . ?
C3B Er1 C11B 86.0(8) . 7_556 ?
C4B Er1 P1 80.0(5) . 7_556 ?
C4B Er1 C3B 29.2(6) . . ?
C4B Er1 C5B 29.0(7) . . ?
C4B Er1 C11B 75.7(8) . 7_556 ?
C5B Er1 P1 87.3(5) . 7_556 ?
C5B Er1 C11B 97.5(8) . 7_556 ?
C6 Er1 P1 84.92(9) . 7_556 ?
C6 Er1 C4 145.41(14) . . ?
C6 Er1 C5 116.09(14) . . ?
C6 Er1 C1B 93.8(5) . . ?
C6 Er1 C3B 143.9(4) . . ?
C6 Er1 C4B 124.8(4) . . ?
C6 Er1 C5B 98.2(6) . . ?
C6 Er1 C9 50.76(12) . . ?
C6 Er1 C10 30.76(13) . . ?
C6 Er1 C11B 115.5(6) . 7_556 ?
C7 Er1 P1 111.98(9) . 7_556 ?
C7 Er1 C3 106.72(18) . . ?
C7 Er1 C4 126.94(16) . . ?
C7 Er1 C5 107.85(16) . . ?
C7 Er1 C1B 69.1(5) . . ?
C7 Er1 C2B 91.7(6) . . ?
C7 Er1 C3B 119.2(5) . . ?
C7 Er1 C4B 113.8(5) . . ?
C7 Er1 C5B 85.0(5) . . ?
C7 Er1 C6 30.75(12) . . ?
C7 Er1 C9 50.95(13) . . ?
C7 Er1 C10 51.15(14) . . ?
C7 Er1 C11B 145.3(6) . 7_556 ?
C8 Er1 P1 134.99(10) . 7_556 ?
C8 Er1 C2 80.82(16) . . ?
C8 Er1 C3 99.97(19) . . ?
C8 Er1 C4 129.71(17) . . ?
C8 Er1 C5 127.49(17) . . ?
C8 Er1 C1B 79.3(5) . . ?
C8 Er1 C2B 86.9(6) . . ?
C8 Er1 C3B 117.4(6) . . ?
C8 Er1 C4B 129.3(6) . . ?
C8 Er1 C5B 105.2(5) . . ?
C8 Er1 C6 50.95(12) . . ?
C8 Er1 C7 31.01(13) . . ?
C8 Er1 C9 30.81(14) . . ?
C8 Er1 C10 51.31(14) . . ?
C8 Er1 C11B 154.7(7) . 7_556 ?
C9 Er1 P1 116.35(11) . 7_556 ?
C9 Er1 C4 152.22(16) . . ?
C9 Er1 C5 157.69(16) . . ?
C9 Er1 C1B 110.1(5) . . ?
C9 Er1 C3B 140.0(6) . . ?
C9 Er1 C4B 160.0(6) . . ?
C9 Er1 C5B 134.6(5) . . ?
C9 Er1 C11B 124.2(7) . 7_556 ?
C10 Er1 P1 86.97(10) . 7_556 ?
C10 Er1 C4 175.70(14) . . ?
C10 Er1 C5 144.99(14) . . ?
C10 Er1 C1B 120.2(5) . . ?
C10 Er1 C3B 168.7(6) . . ?
C10 Er1 C4B 154.1(4) . . ?
C10 Er1 C5B 128.9(6) . . ?
C10 Er1 C9 31.05(14) . . ?
C10 Er1 C11B 105.3(6) . 7_556 ?
C11 Er1 P1 101.05(8) . 7_556 ?
C11 Er1 C1 139.95(16) . . ?
C11 Er1 C2 115.77(16) . . ?
C11 Er1 C3 89.07(14) . . ?
C11 Er1 C4 92.00(13) . . ?
C11 Er1 C5 120.76(13) . . ?
C11 Er1 C6 122.54(12) . . ?
C11 Er1 C7 126.50(13) . . ?
C11 Er1 C8 96.95(13) . . ?
C11 Er1 C9 77.15(12) . . ?
C11 Er1 C10 91.97(12) . . ?
C11B Er1 P1 34.3(6) 7_556 7_556 ?
C11B Er1 P1 79.6(8) . 7_556 ?
C11B Er1 C1B 137.8(9) . . ?
C11B Er1 C2B 106.7(9) . . ?
C11B Er1 C3B 88.6(8) . . ?
C11B Er1 C4B 101.4(9) . . ?
C11B Er1 C5B 130.4(9) . . ?
C11B Er1 C6 127.5(7) . . ?
C11B Er1 C7 144.1(8) . . ?
C11B Er1 C8 117.8(8) . . ?
C11B Er1 C9 93.2(8) . . ?
C11B Er1 C10 98.1(7) . . ?
C11B Er1 C11B 49.2(14) . 7_556 ?
C11 P1 Er1 100.48(12) . 7_556 ?
C11 P1 C12 105.25(15) . . ?
C11 P1 C15 111.2(2) . . ?
C11B P1 Er1 69.4(12) . 7_556 ?
C11B P1 C12 113.9(11) . . ?
C11B P1 C15B 124.3(14) . . ?
C12 P1 Er1 120.99(12) . 7_556 ?
C12 P1 C15 96.9(2) . . ?
C12 P1 C15B 112.1(8) . . ?
C15 P1 Er1 121.36(19) . 7_556 ?
C15B P1 Er1 110.2(9) . 7_556 ?
Er1 C1 H1 115.8 . . ?
C2 C1 Er1 74.5(3) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 Er1 75.9(4) . . ?
C5 C1 H1 126.1 . . ?
C5 C1 C2 107.9(5) . . ?
Er1 C2 H2 116.9 . . ?
C1 C2 Er1 74.1(3) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 Er1 74.8(3) . . ?
C3 C2 C1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
Er1 C3 H3 117.0 . . ?
C2 C3 Er1 74.0(3) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Er1 75.2(3) . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 H3 125.8 . . ?
Er1 C4 H4 117.1 . . ?
C3 C4 Er1 74.2(3) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.5(5) . . ?
C5 C4 Er1 74.9(3) . . ?
C5 C4 H4 125.8 . . ?
Er1 C5 H5 118.5 . . ?
C1 C5 Er1 73.1(4) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Er1 74.4(3) . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 H5 126.0 . . ?
Er1 C1B H1B 115.5 . . ?
C2B C1B Er1 73.0(10) . . ?
C2B C1B H1B 127.8 . . ?
C5B C1B Er1 76.4(13) . . ?
C5B C1B H1B 127.8 . . ?
C5B C1B C2B 104(2) . . ?
Er1 C2B H2B 114.1 . . ?
C1B C2B Er1 74.8(10) . . ?
C1B C2B H2B 127.0 . . ?
C3B C2B Er1 76.7(11) . . ?
C3B C2B C1B 105.9(19) . . ?
C3B C2B H2B 127.0 . . ?
Er1 C3B H3B 119.1 . . ?
C2B C3B Er1 72.6(11) . . ?
C2B C3B H3B 125.6 . . ?
C4B C3B Er1 74.5(12) . . ?
C4B C3B C2B 108.9(19) . . ?
C4B C3B H3B 125.6 . . ?
Er1 C4B H4B 113.9 . . ?
C3B C4B Er1 76.3(13) . . ?
C3B C4B H4B 125.1 . . ?
C5B C4B Er1 76.7(15) . . ?
C5B C4B C3B 110(2) . . ?
C5B C4B H4B 125.1 . . ?
Er1 C5B H5B 119.3 . . ?
C1B C5B Er1 73.5(12) . . ?
C1B C5B H5B 124.7 . . ?
C4B C5B Er1 74.3(15) . . ?
C4B C5B C1B 111(2) . . ?
C4B C5B H5B 124.7 . . ?
Er1 C6 H6 117.3 . . ?
C7 C6 Er1 74.3(2) . . ?
C7 C6 H6 125.5 . . ?
C7 C6 C10 108.9(4) . . ?
C10 C6 Er1 74.8(2) . . ?
C10 C6 H6 125.5 . . ?
Er1 C7 H7 117.0 . . ?
C6 C7 Er1 74.9(2) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.7(4) . . ?
C8 C7 Er1 74.0(2) . . ?
C8 C7 H7 126.1 . . ?
Er1 C8 H8 115.7 . . ?
C7 C8 Er1 74.9(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Er1 75.6(2) . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 H8 125.9 . . ?
Er1 C9 H9 118.0 . . ?
C8 C9 Er1 73.6(2) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(4) . . ?
C10 C9 Er1 74.4(2) . . ?
C10 C9 H9 125.9 . . ?
Er1 C10 H10 116.7 . . ?
C6 C10 Er1 74.5(2) . . ?
C6 C10 C9 107.1(4) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Er1 74.5(2) . . ?
C9 C10 H10 126.5 . . ?
Er1 C11 H11A 103.6 . . ?
Er1 C11 H11B 103.6 . . ?
P1 C11 Er1 134.28(18) . . ?
P1 C11 H11A 103.6 . . ?
P1 C11 H11B 103.6 . . ?
H11A C11 H11B 105.3 . . ?
Er1 C11B Er1 130.8(14) . 7_556 ?
Er1 C11B H11C 101.8 . . ?
Er1 C11B H11C 96.5 7_556 . ?
Er1 C11B H11D 29.0 7_556 . ?
Er1 C11B H11D 101.8 . . ?
P1 C11B Er1 140.8(18) . . ?
P1 C11B Er1 76.3(11) . 7_556 ?
P1 C11B H11C 101.8 . . ?
P1 C11B H11D 101.8 . . ?
H11C C11B H11D 104.7 . . ?
P1 C12 H12 106.8 . . ?
C13 C12 P1 113.6(3) . . ?
C13 C12 H12 106.8 . . ?
C13 C12 C14 108.8(3) . . ?
C14 C12 P1 113.4(2) . . ?
C14 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 105.8 . . ?
C16 C15 P1 112.3(4) . . ?
C16 C15 H15 105.8 . . ?
C17 C15 P1 114.4(4) . . ?
C17 C15 H15 105.8 . . ?
C17 C15 C16 112.0(5) . . ?
P1 C15B H15B 105.3 . . ?
C16 C15B P1 113.4(19) . . ?
C16 C15B H15B 105.3 . . ?
C17B C15B P1 115.9(19) . . ?
C17B C15B H15B 105.3 . . ?
C17B C15B C16 111(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 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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
Er1 P1 C11 Er1 -63.1(2) 7_556 . . . ?
Er1 P1 C11B Er1 -140(3) 7_556 . . . ?
Er1 P1 C12 C13 163.6(2) 7_556 . . . ?
Er1 P1 C12 C14 -71.5(3) 7_556 . . . ?
Er1 P1 C15B C16 61.2(16) 7_556 . . . ?
Er1 P1 C15B C17B -169.2(18) 7_556 . . . ?
Er1 C1 C2 C3 68.1(3) . . . . ?
Er1 C1 C5 C4 -66.7(4) . . . . ?
Er1 C2 C3 C4 67.9(3) . . . . ?
Er1 C3 C4 C5 67.7(4) . . . . ?
Er1 C4 C5 C1 65.9(4) . . . . ?
Er1 C1B C2B C3B 71.0(12) . . . . ?
Er1 C1B C5B C4B -65.5(18) . . . . ?
Er1 C2B C3B C4B 66.3(15) . . . . ?
Er1 C3B C4B C5B 70.2(17) . . . . ?
Er1 C4B C5B C1B 65.0(16) . . . . ?
Er1 C6 C7 C8 -67.4(3) . . . . ?
Er1 C6 C10 C9 68.0(3) . . . . ?
Er1 C7 C8 C9 -68.9(3) . . . . ?
Er1 C8 C9 C10 -67.0(3) . . . . ?
Er1 C9 C10 C6 -68.0(3) . . . . ?
P1 C15 C16 C15B -76(4) . . . . ?
P1 C15B C16 C15 79(4) . . . . ?
C1 C2 C3 Er1 -67.6(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C1 C5 Er1 68.2(4) . . . . ?
C2 C1 C5 C4 1.5(6) . . . . ?
C2 C3 C4 Er1 -67.1(3) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 Er1 -67.2(4) . . . . ?
C3 C4 C5 C1 -1.3(6) . . . . ?
C5 C1 C2 Er1 -69.2(4) . . . . ?
C5 C1 C2 C3 -1.1(6) . . . . ?
C1B C2B C3B Er1 -69.7(12) . . . . ?
C1B C2B C3B C4B -3(2) . . . . ?
C2B C1B C5B Er1 68.1(12) . . . . ?
C2B C1B C5B C4B 3(2) . . . . ?
C2B C3B C4B Er1 -65.1(14) . . . . ?
C2B C3B C4B C5B 5(3) . . . . ?
C3B C4B C5B Er1 -69.9(16) . . . . ?
C3B C4B C5B C1B -5(3) . . . . ?
C5B C1B C2B Er1 -70.5(14) . . . . ?
C5B C1B C2B C3B 0(2) . . . . ?
C6 C7 C8 Er1 67.9(3) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C6 C10 Er1 -67.1(3) . . . . ?
C7 C6 C10 C9 0.9(4) . . . . ?
C7 C8 C9 Er1 68.5(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C9 C10 Er1 66.5(3) . . . . ?
C8 C9 C10 C6 -1.5(4) . . . . ?
C10 C6 C7 Er1 67.4(3) . . . . ?
C10 C6 C7 C8 0.0(4) . . . . ?
C11 P1 C11B Er1 56(2) . . . . ?
C11 P1 C11B Er1 -164(2) . . . 7_556 ?
C11 P1 C12 C13 51.0(3) . . . . ?
C11 P1 C12 C14 175.9(3) . . . . ?
C11 P1 C15B C16 169.1(12) . . . . ?
C11 P1 C15B C17B -61(2) . . . . ?
C11B P1 C11 Er1 -48(2) . . . . ?
C11B P1 C12 C13 84.1(13) . . . . ?
C11B P1 C12 C14 -151.0(13) . . . . ?
C11B P1 C15B C16 139.5(18) . . . . ?
C11B P1 C15B C17B -91(2) . . . . ?
C12 P1 C11 Er1 63.3(3) . . . . ?
C12 P1 C11B Er1 115.8(5) . . . 7_556 ?
C12 P1 C11B Er1 -24(3) . . . . ?
C12 P1 C15B C16 -76.6(16) . . . . ?
C12 P1 C15B C17B 53(2) . . . . ?
C15 P1 C11 Er1 167.2(3) . . . . ?
C15 P1 C11B Er1 -114.2(11) . . . 7_556 ?
C15 P1 C11B Er1 106(3) . . . . ?
C15 P1 C12 C13 -63.2(3) . . . . ?
C15 P1 C12 C14 61.7(4) . . . . ?
C15 P1 C15B C16 -79(4) . . . . ?
C15 P1 C15B C17B 51(3) . . . . ?
C15B P1 C11 Er1 -177.8(9) . . . . ?
C15B P1 C11B Er1 119(3) . . . . ?
C15B P1 C11B Er1 -100.9(14) . . . 7_556 ?
C15B P1 C12 C13 -63.7(11) . . . . ?
C15B P1 C12 C14 61.2(11) . . . . ?
C17 C15 C16 C15B 54(4) . . . . ?
C17B C15B C16 C15 -53(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 0 5 0.0223 -3.0158 -0.0029 4.9800 0.1451 0.0167 0.3518
-1 -5 -4 0.0473 -1.3964 -5.2531 -3.9911 -0.9558 -0.1781 0.2338
8 0 -13 0.0037 7.9371 -0.3672 -13.0167 -0.4320 -0.0792 -0.8984
-7 2 13 0.0128 -6.9945 1.5712 12.9446 0.6227 0.1149 0.7739
5 0 3 0.0100 4.9939 0.0132 3.0417 0.2387 -0.4874 -0.1121
-5 0 -3 0.0100 -4.9939 -0.0132 -3.0417 -0.2387 0.4874 0.1121
3 5 -1 0.0295 2.9548 5.0108 -1.0401 0.7418 0.2491 -0.5027

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1532072'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2014-07-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H52 Ho2 P2'
_chemical_formula_sum            'C34 H52 Ho2 P2'
_chemical_formula_weight         852.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H52P2Ho2
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9053(5)
_cell_length_b                   8.6474(2)
_cell_length_c                   22.3820(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.146(3)
_cell_angle_gamma                90
_cell_volume                     3311.47(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12877
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.9300
_cell_measurement_theta_min      4.1130
_exptl_absorpt_coefficient_mu    9.694
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.1289
_exptl_crystal_size_mid          0.0647
_exptl_crystal_size_min          0.0624
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21205
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.991
_diffrn_reflns_theta_min         4.134
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -178.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000    0.0000 72

#__ type_ start__ end____ width___ exp.time_
  3 omega -106.00  -80.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00  -14.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   66.00   95.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   13.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   81.0000  -79.9841 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   19.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 10 omega   14.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
 11 omega   87.00  114.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   65.00   93.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   14.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 63

#__ type_ start__ end____ width___ exp.time_
 14 omega   18.00   53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
 15 omega   59.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   57.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   14.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
 17 omega   83.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  111.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   13.00  113.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega   57.00  125.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488  178.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
 21 omega   25.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4488   38.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00  139.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
 24 omega   84.00  110.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   64.0000 -141.5185 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  177.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
 26 omega   52.00   79.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  106.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega  130.00  178.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  134.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 31 omega   85.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega   85.00  118.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  108.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   76.0000  -98.1069 27

#__ type_ start__ end____ width___ exp.time_
 34 omega   86.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   59.0000  129.1805 25

#__ type_ start__ end____ width___ exp.time_
 35 omega   83.00  177.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   68.0000  -80.6316 94

#__ type_ start__ end____ width___ exp.time_
 36 omega   85.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   85.00  111.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   82.00  108.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000   -0.7690 26

#__ type_ start__ end____ width___ exp.time_
 39 omega  117.00  178.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  109.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
 41 omega   33.00   95.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 42 omega   85.00  164.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 43 omega  111.00  177.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
 44 omega   66.00  122.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 45 omega   54.00   80.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -123.0000  -44.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   92.00  120.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -123.0000  -44.0000 28

#__ type_ start__ end____ width___ exp.time_
 47 omega   84.00  162.00   1.0000   47.5000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   63.0000   -3.6674 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0270434000
_diffrn_orient_matrix_UB_12      -0.0213446000
_diffrn_orient_matrix_UB_13      -0.0715011000
_diffrn_orient_matrix_UB_21      0.0671314000
_diffrn_orient_matrix_UB_22      -0.1156585000
_diffrn_orient_matrix_UB_23      0.0051752000
_diffrn_orient_matrix_UB_31      -0.0535536000
_diffrn_orient_matrix_UB_32      -0.1339006000
_diffrn_orient_matrix_UB_33      0.0068802000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3099
_reflns_number_total             3258
_reflns_odcompleteness_completeness 99.84
_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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.054
_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)+(0.0261P)²+11.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0638
_refine_special_details          
;
  Disorder of one cp- and corresponding i-propylgroup on two positions (85:15).
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.28446(2) 0.23591(2) 0.40410(2) 0.02094(7) Uani 1 1 d . . . . .
P1 P 0.35908(4) 0.39267(7) 0.57760(3) 0.02114(14) Uani 1 1 d . . . . .
C1 C 0.3288(2) -0.0235(5) 0.36355(17) 0.0306(4) Uani 0.847(5) 1 d . . P A 1
H1 H 0.3005 -0.0532 0.3233 0.037 Uiso 0.847(5) 1 calc R U P A 1
C2 C 0.3955(2) 0.0709(4) 0.3794(2) 0.0306(4) Uani 0.847(5) 1 d . . P A 1
H2 H 0.4196 0.1136 0.3517 0.037 Uiso 0.847(5) 1 calc R U P A 1
C3 C 0.4194(2) 0.0892(4) 0.44493(19) 0.0306(4) Uani 0.847(5) 1 d . . P A 1
H3 H 0.4619 0.1470 0.4681 0.037 Uiso 0.847(5) 1 calc R U P A 1
C4 C 0.3680(2) 0.0054(4) 0.46899(16) 0.0306(4) Uani 0.847(5) 1 d . . P A 1
H4 H 0.3705 -0.0023 0.5110 0.037 Uiso 0.847(5) 1 calc R U P A 1
C5 C 0.3120(2) -0.0652(4) 0.41887(17) 0.0306(4) Uani 0.847(5) 1 d . . P A 1
H5 H 0.2711 -0.1283 0.4218 0.037 Uiso 0.847(5) 1 calc R U P A 1
C1B C 0.3690(10) 0.0479(18) 0.3556(6) 0.0306(4) Uani 0.153(5) 1 d G . P A 2
H1B H 0.3711 0.0732 0.3157 0.037 Uiso 0.153(5) 1 calc R U P A 2
C2B C 0.4208(7) 0.1018(15) 0.4128(10) 0.0306(4) Uani 0.153(5) 1 d G . P A 2
H2B H 0.4628 0.1686 0.4170 0.037 Uiso 0.153(5) 1 calc R U P A 2
C3B C 0.3973(9) 0.0359(19) 0.4625(6) 0.0306(4) Uani 0.153(5) 1 d G . P A 2
H3B H 0.4212 0.0519 0.5050 0.037 Uiso 0.153(5) 1 calc R U P A 2
C4B C 0.3310(9) -0.0588(18) 0.4360(6) 0.0306(4) Uani 0.153(5) 1 d G . P A 2
H4B H 0.3038 -0.1157 0.4581 0.037 Uiso 0.153(5) 1 calc R U P A 2
C5B C 0.3135(8) -0.0513(18) 0.3700(6) 0.0306(4) Uani 0.153(5) 1 d G . P A 2
H5B H 0.2729 -0.1025 0.3411 0.037 Uiso 0.153(5) 1 calc R U P A 2
C6 C 0.19273(17) 0.3229(4) 0.29342(12) 0.0319(6) Uani 1 1 d . . . . .
H6 H 0.1491 0.2618 0.2755 0.038 Uiso 1 1 calc R U . . .
C7 C 0.26677(18) 0.3023(4) 0.28562(13) 0.0349(7) Uani 1 1 d . . . . .
H7 H 0.2809 0.2260 0.2617 0.042 Uiso 1 1 calc R U . . .
C8 C 0.31600(19) 0.4179(4) 0.32053(13) 0.0389(7) Uani 1 1 d . . . . .
H8 H 0.3688 0.4305 0.3242 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2719(2) 0.5105(4) 0.34864(13) 0.0388(7) Uani 1 1 d . . . . .
H9 H 0.2899 0.5967 0.3736 0.047 Uiso 1 1 calc R U . . .
C10 C 0.19486(19) 0.4501(4) 0.33253(13) 0.0367(7) Uani 1 1 d . . . . .
H10 H 0.1536 0.4880 0.3455 0.044 Uiso 1 1 calc R U . . .
C11 C 0.32764(15) 0.4168(3) 0.49417(11) 0.0233(5) Uani 1 1 d . . . . .
H11A H 0.3702 0.4736 0.4858 0.028 Uiso 1 1 calc R U . . .
H11B H 0.2849 0.4900 0.4871 0.028 Uiso 1 1 calc R U . . .
C12 C 0.45019(16) 0.2750(3) 0.59487(12) 0.0264(6) Uani 1 1 d . . . . .
H12 H 0.4349 0.1728 0.5764 0.032 Uiso 1 1 calc R U . . .
C13 C 0.51077(16) 0.3388(4) 0.56520(13) 0.0339(6) Uani 1 1 d . . . . .
H13A H 0.5343 0.4301 0.5872 0.051 Uiso 1 1 calc R U . . .
H13B H 0.4856 0.3641 0.5222 0.051 Uiso 1 1 calc R U . . .
H13C H 0.5504 0.2623 0.5676 0.051 Uiso 1 1 calc R U . . .
C14 C 0.48873(18) 0.2494(4) 0.66494(14) 0.0352(7) Uani 1 1 d . . . . .
H14A H 0.5329 0.1820 0.6709 0.053 Uiso 1 1 calc R U . . .
H14B H 0.4517 0.2032 0.6830 0.053 Uiso 1 1 calc R U . . .
H14C H 0.5057 0.3469 0.6848 0.053 Uiso 1 1 calc R U . . .
C15 C 0.4025(2) 0.5782(4) 0.61788(13) 0.0377(7) Uani 1 1 d . . . . .
H15 H 0.4591 0.5629 0.6281 0.045 Uiso 0.847(5) 1 calc R U P A 1
H15A H 0.4524 0.5267 0.6376 0.045 Uiso 0.153(5) 1 calc R U P A 2
C16 C 0.38785(18) 0.5997(4) 0.68112(13) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.4177 0.6860 0.7025 0.050 Uiso 1 1 calc R U . . .
H16B H 0.4033 0.5078 0.7058 0.050 Uiso 1 1 calc R U . . .
H16C H 0.3333 0.6186 0.6749 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3870(3) 0.7200(4) 0.57792(18) 0.0367(9) Uani 0.847(5) 1 d . . P A 1
H17A H 0.3323 0.7449 0.5669 0.055 Uiso 0.847(5) 1 calc R U P A 1
H17B H 0.4017 0.7015 0.5406 0.055 Uiso 0.847(5) 1 calc R U P A 1
H17C H 0.4169 0.8048 0.6006 0.055 Uiso 0.847(5) 1 calc R U P A 1
C17B C 0.4370(14) 0.684(2) 0.5945(9) 0.033(4) Uani 0.153(5) 1 d . . P A 2
H17D H 0.4410 0.6498 0.5548 0.049 Uiso 0.153(5) 1 calc R U P A 2
H17E H 0.4073 0.7777 0.5892 0.049 Uiso 0.153(5) 1 calc R U P A 2
H17F H 0.4884 0.7018 0.6224 0.049 Uiso 0.153(5) 1 calc R U P A 2


_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
Ho1 P1 2.9376(7) 7_556 ?
Ho1 C1 2.628(4) . ?
Ho1 C2 2.635(3) . ?
Ho1 C3 2.642(3) . ?
Ho1 C4 2.653(3) . ?
Ho1 C5 2.653(4) . ?
Ho1 C1B 2.662(14) . ?
Ho1 C2B 2.658(14) . ?
Ho1 C3B 2.688(15) . ?
Ho1 C4B 2.711(16) . ?
Ho1 C5B 2.694(16) . ?
Ho1 C6 2.646(3) . ?
Ho1 C7 2.639(3) . ?
Ho1 C8 2.630(3) . ?
Ho1 C9 2.658(3) . ?
Ho1 C10 2.656(3) . ?
Ho1 C11 2.488(2) . ?
P1 Ho1 2.9377(7) 7_556 ?
P1 C11 1.797(2) . ?
P1 C12 1.864(3) . ?
P1 C15 1.891(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(5) . ?
C1 C5 1.405(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(5) . ?
C5 H5 0.9300 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.4200 . ?
C1B C5B 1.4200 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.4200 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.4200 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.4200 . ?
C5B H5B 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.399(4) . ?
C6 C10 1.400(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9800 . ?
C12 C13 1.532(4) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.525(4) . ?
C15 C17 1.495(5) . ?
C15 C17B 1.30(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?

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
C1 Ho1 P1 95.20(8) . 7_556 ?
C1 Ho1 C2 30.92(11) . . ?
C1 Ho1 C3 51.05(10) . . ?
C1 Ho1 C4 50.88(10) . . ?
C1 Ho1 C5 30.85(11) . . ?
C1 Ho1 C6 94.96(10) . . ?
C1 Ho1 C7 78.32(11) . . ?
C1 Ho1 C8 96.60(12) . . ?
C1 Ho1 C9 126.42(11) . . ?
C1 Ho1 C10 125.23(10) . . ?
C2 Ho1 P1 124.71(9) . 7_556 ?
C2 Ho1 C3 31.01(10) . . ?
C2 Ho1 C4 50.90(11) . . ?
C2 Ho1 C5 50.99(11) . . ?
C2 Ho1 C6 104.83(11) . . ?
C2 Ho1 C7 77.37(11) . . ?
C2 Ho1 C9 110.56(11) . . ?
C2 Ho1 C10 127.59(11) . . ?
C3 Ho1 P1 121.23(10) . 7_556 ?
C3 Ho1 C4 30.61(11) . . ?
C3 Ho1 C5 50.82(11) . . ?
C3 Ho1 C6 135.42(11) . . ?
C3 Ho1 C9 122.24(12) . . ?
C3 Ho1 C10 150.64(13) . . ?
C4 Ho1 P1 90.84(9) . 7_556 ?
C4 Ho1 C9 152.03(11) . . ?
C4 Ho1 C10 175.46(10) . . ?
C5 Ho1 P1 75.46(8) . 7_556 ?
C5 Ho1 C4 30.72(10) . . ?
C5 Ho1 C9 157.25(11) . . ?
C5 Ho1 C10 144.75(10) . . ?
C1B Ho1 P1 116.9(3) . 7_556 ?
C1B Ho1 C3B 50.87(17) . . ?
C1B Ho1 C4B 50.63(19) . . ?
C1B Ho1 C5B 30.74(16) . . ?
C2B Ho1 P1 130.3(3) . 7_556 ?
C2B Ho1 C1B 30.97(14) . . ?
C2B Ho1 C3B 30.80(14) . . ?
C2B Ho1 C4B 50.67(18) . . ?
C2B Ho1 C5B 50.84(18) . . ?
C2B Ho1 C9 111.9(3) . . ?
C3B Ho1 P1 104.6(4) . 7_556 ?
C3B Ho1 C4B 30.49(15) . . ?
C3B Ho1 C5B 50.54(19) . . ?
C4B Ho1 P1 79.7(3) . 7_556 ?
C5B Ho1 P1 86.6(3) . 7_556 ?
C5B Ho1 C4B 30.46(16) . . ?
C6 Ho1 P1 84.89(6) . 7_556 ?
C6 Ho1 C4 145.11(10) . . ?
C6 Ho1 C5 115.90(10) . . ?
C6 Ho1 C1B 93.6(3) . . ?
C6 Ho1 C2B 119.7(4) . . ?
C6 Ho1 C3B 143.9(3) . . ?
C6 Ho1 C4B 124.9(3) . . ?
C6 Ho1 C5B 96.6(3) . . ?
C6 Ho1 C9 50.59(9) . . ?
C6 Ho1 C10 30.61(9) . . ?
C7 Ho1 P1 111.81(7) . 7_556 ?
C7 Ho1 C3 106.17(12) . . ?
C7 Ho1 C4 126.48(11) . . ?
C7 Ho1 C5 107.54(11) . . ?
C7 Ho1 C1B 68.7(3) . . ?
C7 Ho1 C2B 90.2(4) . . ?
C7 Ho1 C3B 118.6(3) . . ?
C7 Ho1 C4B 113.9(3) . . ?
C7 Ho1 C5B 83.8(3) . . ?
C7 Ho1 C6 30.69(9) . . ?
C7 Ho1 C9 50.80(10) . . ?
C7 Ho1 C10 50.97(10) . . ?
C8 Ho1 P1 134.89(7) . 7_556 ?
C8 Ho1 C2 80.87(11) . . ?
C8 Ho1 C3 99.62(13) . . ?
C8 Ho1 C4 129.35(12) . . ?
C8 Ho1 C5 127.23(11) . . ?
C8 Ho1 C1B 78.9(3) . . ?
C8 Ho1 C2B 85.9(4) . . ?
C8 Ho1 C3B 116.3(4) . . ?
C8 Ho1 C4B 129.5(3) . . ?
C8 Ho1 C5B 104.5(3) . . ?
C8 Ho1 C6 50.82(9) . . ?
C8 Ho1 C7 30.98(9) . . ?
C8 Ho1 C9 30.66(11) . . ?
C8 Ho1 C10 51.10(10) . . ?
C9 Ho1 P1 116.49(8) . 7_556 ?
C9 Ho1 C1B 109.6(3) . . ?
C9 Ho1 C3B 138.6(4) . . ?
C9 Ho1 C4B 160.1(3) . . ?
C9 Ho1 C5B 133.5(3) . . ?
C10 Ho1 P1 87.15(7) . 7_556 ?
C10 Ho1 C1B 119.7(3) . . ?
C10 Ho1 C2B 136.6(4) . . ?
C10 Ho1 C3B 167.4(4) . . ?
C10 Ho1 C4B 154.0(3) . . ?
C10 Ho1 C5B 127.2(3) . . ?
C10 Ho1 C9 30.95(10) . . ?
C11 Ho1 P1 101.58(6) . 7_556 ?
C11 Ho1 C1 139.73(10) . . ?
C11 Ho1 C2 115.92(11) . . ?
C11 Ho1 C3 89.28(10) . . ?
C11 Ho1 C4 92.20(9) . . ?
C11 Ho1 C5 120.95(10) . . ?
C11 Ho1 C1B 129.5(4) . . ?
C11 Ho1 C2B 98.9(4) . . ?
C11 Ho1 C3B 90.1(2) . . ?
C11 Ho1 C4B 112.3(3) . . ?
C11 Ho1 C5B 140.3(3) . . ?
C11 Ho1 C6 122.61(9) . . ?
C11 Ho1 C7 126.45(9) . . ?
C11 Ho1 C8 96.87(9) . . ?
C11 Ho1 C9 77.30(9) . . ?
C11 Ho1 C10 92.20(9) . . ?
C11 P1 Ho1 99.78(9) . 7_556 ?
C11 P1 C12 105.41(12) . . ?
C11 P1 C15 110.84(13) . . ?
C12 P1 Ho1 120.84(9) . 7_556 ?
C12 P1 C15 98.79(14) . . ?
C15 P1 Ho1 120.54(10) . 7_556 ?
Ho1 C1 H1 115.9 . . ?
C2 C1 Ho1 74.8(2) . . ?
C2 C1 H1 125.8 . . ?
C2 C1 C5 108.3(3) . . ?
C5 C1 Ho1 75.5(2) . . ?
C5 C1 H1 125.8 . . ?
Ho1 C2 H2 116.9 . . ?
C1 C2 Ho1 74.3(2) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 Ho1 74.78(19) . . ?
C3 C2 H2 126.2 . . ?
Ho1 C3 H3 116.7 . . ?
C2 C3 Ho1 74.21(18) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Ho1 75.14(19) . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 H3 126.0 . . ?
Ho1 C4 H4 117.3 . . ?
C3 C4 Ho1 74.3(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.3(3) . . ?
C5 C4 Ho1 74.6(2) . . ?
C5 C4 H4 125.8 . . ?
Ho1 C5 H5 117.6 . . ?
C1 C5 Ho1 73.6(2) . . ?
C1 C5 C4 107.7(3) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 Ho1 74.7(2) . . ?
C4 C5 H5 126.2 . . ?
Ho1 C1B H1B 115.9 . . ?
C2B C1B Ho1 74.4(6) . . ?
C2B C1B H1B 126.0 . . ?
C5B C1B Ho1 75.9(6) . . ?
C5B C1B H1B 126.0 . . ?
C5B C1B C2B 108.0 . . ?
Ho1 C2B H2B 115.7 . . ?
C1B C2B Ho1 74.7(6) . . ?
C1B C2B H2B 126.0 . . ?
C3B C2B Ho1 75.8(6) . . ?
C3B C2B C1B 108.0 . . ?
C3B C2B H2B 126.0 . . ?
Ho1 C3B H3B 117.0 . . ?
C2B C3B Ho1 73.4(6) . . ?
C2B C3B H3B 126.0 . . ?
C2B C3B C4B 108.0 . . ?
C4B C3B Ho1 75.6(6) . . ?
C4B C3B H3B 126.0 . . ?
Ho1 C4B H4B 118.0 . . ?
C3B C4B Ho1 73.9(6) . . ?
C3B C4B H4B 126.0 . . ?
C5B C4B Ho1 74.1(6) . . ?
C5B C4B C3B 108.0 . . ?
C5B C4B H4B 126.0 . . ?
Ho1 C5B H5B 117.3 . . ?
C1B C5B Ho1 73.4(6) . . ?
C1B C5B H5B 126.0 . . ?
C4B C5B Ho1 75.4(6) . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B H5B 126.0 . . ?
Ho1 C6 H6 116.9 . . ?
C7 C6 Ho1 74.40(16) . . ?
C7 C6 H6 125.5 . . ?
C7 C6 C10 109.0(3) . . ?
C10 C6 Ho1 75.11(15) . . ?
C10 C6 H6 125.5 . . ?
Ho1 C7 H7 116.8 . . ?
C6 C7 Ho1 74.91(15) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.6(3) . . ?
C8 C7 Ho1 74.14(16) . . ?
C8 C7 H7 126.2 . . ?
Ho1 C8 H8 115.6 . . ?
C7 C8 Ho1 74.88(17) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Ho1 75.78(17) . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 H8 125.9 . . ?
Ho1 C9 H9 118.0 . . ?
C8 C9 Ho1 73.57(18) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.1(3) . . ?
C10 C9 Ho1 74.46(17) . . ?
C10 C9 H9 125.9 . . ?
Ho1 C10 H10 116.8 . . ?
C6 C10 Ho1 74.28(16) . . ?
C6 C10 C9 107.1(3) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Ho1 74.59(17) . . ?
C9 C10 H10 126.5 . . ?
Ho1 C11 H11A 103.7 . . ?
Ho1 C11 H11B 103.7 . . ?
P1 C11 Ho1 134.17(13) . . ?
P1 C11 H11A 103.7 . . ?
P1 C11 H11B 103.7 . . ?
H11A C11 H11B 105.3 . . ?
P1 C12 H12 106.7 . . ?
C13 C12 P1 113.7(2) . . ?
C13 C12 H12 106.7 . . ?
C14 C12 P1 113.19(19) . . ?
C14 C12 H12 106.7 . . ?
C14 C12 C13 109.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15 104.4 . . ?
P1 C15 H15A 91.2 . . ?
C16 C15 P1 112.7(2) . . ?
C16 C15 H15 104.4 . . ?
C16 C15 H15A 91.2 . . ?
C17 C15 P1 115.7(2) . . ?
C17 C15 H15 104.4 . . ?
C17 C15 C16 113.8(3) . . ?
C17B C15 P1 125.7(9) . . ?
C17B C15 H15A 91.2 . . ?
C17B C15 C16 121.4(9) . . ?
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 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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
Ho1 P1 C11 Ho1 -63.18(17) 7_556 . . . ?
Ho1 P1 C12 C13 162.82(16) 7_556 . . . ?
Ho1 P1 C12 C14 -71.5(2) 7_556 . . . ?
Ho1 P1 C15 C16 31.6(3) 7_556 . . . ?
Ho1 P1 C15 C17 -101.7(3) 7_556 . . . ?
Ho1 P1 C15 C17B -144.2(13) 7_556 . . . ?
Ho1 C1 C2 C3 67.9(2) . . . . ?
Ho1 C1 C5 C4 -67.5(2) . . . . ?
Ho1 C2 C3 C4 68.1(2) . . . . ?
Ho1 C3 C4 C5 67.4(2) . . . . ?
Ho1 C4 C5 C1 66.8(2) . . . . ?
Ho1 C1B C2B C3B 69.1(6) . . . . ?
Ho1 C1B C5B C4B -68.1(6) . . . . ?
Ho1 C2B C3B C4B 68.3(6) . . . . ?
Ho1 C3B C4B C5B 66.8(6) . . . . ?
Ho1 C4B C5B C1B 66.7(6) . . . . ?
Ho1 C6 C7 C8 -67.5(2) . . . . ?
Ho1 C6 C10 C9 67.96(19) . . . . ?
Ho1 C7 C8 C9 -69.1(2) . . . . ?
Ho1 C8 C9 C10 -67.0(2) . . . . ?
Ho1 C9 C10 C6 -67.75(19) . . . . ?
C1 C2 C3 Ho1 -67.6(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C5 Ho1 68.2(2) . . . . ?
C2 C1 C5 C4 0.8(4) . . . . ?
C2 C3 C4 Ho1 -67.5(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 Ho1 -67.2(2) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C5 C1 C2 Ho1 -68.7(2) . . . . ?
C5 C1 C2 C3 -0.8(4) . . . . ?
C1B C2B C3B Ho1 -68.3(6) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C5B Ho1 68.1(6) . . . . ?
C2B C1B C5B C4B 0.0 . . . . ?
C2B C3B C4B Ho1 -66.8(6) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B Ho1 -66.7(6) . . . . ?
C3B C4B C5B C1B 0.0 . . . . ?
C5B C1B C2B Ho1 -69.1(6) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
C6 C7 C8 Ho1 68.0(2) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C6 C10 Ho1 -67.3(2) . . . . ?
C7 C6 C10 C9 0.7(3) . . . . ?
C7 C8 C9 Ho1 68.5(2) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C8 C9 C10 Ho1 66.4(2) . . . . ?
C8 C9 C10 C6 -1.3(3) . . . . ?
C10 C6 C7 Ho1 67.8(2) . . . . ?
C10 C6 C7 C8 0.2(3) . . . . ?
C11 P1 C12 C13 51.1(2) . . . . ?
C11 P1 C12 C14 176.8(2) . . . . ?
C11 P1 C15 C16 147.4(2) . . . . ?
C11 P1 C15 C17 14.1(3) . . . . ?
C11 P1 C15 C17B -28.4(13) . . . . ?
C12 P1 C11 Ho1 62.8(2) . . . . ?
C12 P1 C15 C16 -102.3(2) . . . . ?
C12 P1 C15 C17 124.4(3) . . . . ?
C12 P1 C15 C17B 81.9(13) . . . . ?
C15 P1 C11 Ho1 168.70(17) . . . . ?
C15 P1 C12 C13 -63.5(2) . . . . ?
C15 P1 C12 C14 62.2(2) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -1 -7 0.0312 1.7143 -1.0620 -7.3243 0.5000 0.2000 0.0000
-2 1 7 0.0312 -1.7143 1.0620 7.3243 -0.5000 -0.2000 0.0000
-2 -5 5 0.0600 -1.6313 -5.2373 5.2007 -0.2160 0.5232 0.8244
-10 2 -2 0.0306 -9.8525 1.9034 -2.0237 0.3705 -0.8920 0.2588
10 3 -3 0.0301 10.1660 2.6828 -2.5447 -0.1502 0.3590 -0.9212
10 -2 2 0.0338 9.7138 -2.0295 2.1477 -0.3729 0.8979 -0.2337
-7 -1 0 0.0429 -7.3351 -0.7895 0.2128 0.2000 -0.4000 0.5000

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1532075'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2013-08-01
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H60 Cl Ho2 Li P2'
_chemical_formula_sum            'C38 H60 Cl Ho2 Li P2'
_chemical_formula_weight         951.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H30 Cl Ho2 Li P2'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

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

_cell_length_a                   15.8318(5)
_cell_length_b                   9.4151(5)
_cell_length_c                   27.4257(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.717(3)
_cell_angle_gamma                90
_cell_volume                     4067.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13608
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      27.5460
_cell_measurement_theta_min      3.3440
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.0947
_exptl_crystal_size_mid          0.0442
_exptl_crystal_size_min          0.0232
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            40296
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.994
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9892
_diffrn_measured_fraction_theta_max 0.9754
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   25.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -      -19.6461  -99.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   19.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -      -19.6461   57.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   85.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -       20.2711   38.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  115.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -       20.2711 -178.0000  -60.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega  -61.00   54.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -       20.2711  -38.0000   60.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  115.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -       20.2711 -178.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   34.00   1.0000  200.9100
omega____ theta____ kappa____ phi______ frames
    -       20.2711   38.0000 -150.0000 39
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0112863000
_diffrn_orient_matrix_UB_12      -0.0702988000
_diffrn_orient_matrix_UB_13      -0.0060118000
_diffrn_orient_matrix_UB_21      0.0224776000
_diffrn_orient_matrix_UB_22      -0.0078245000
_diffrn_orient_matrix_UB_23      0.0235315000
_diffrn_orient_matrix_UB_31      -0.0373586000
_diffrn_orient_matrix_UB_32      -0.0258883000
_diffrn_orient_matrix_UB_33      0.0092485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7632
_reflns_number_total             9231
_reflns_odcompleteness_completeness 98.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         4.610
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.100
_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)+(0.0872P)²+5.2521P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1623
_refine_special_details          
;
Disorder of C(20) to C(24) on two positions (68:32)
Disorder of C(25) to C(29) on two positions (82:18) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.68435(2) 0.91180(4) 0.47575(2) 0.01681(11) Uani 1 1 d . . . . .
Ho2 Ho 0.94554(2) 0.68847(4) 0.38326(2) 0.02175(12) Uani 1 1 d . . . . .
Cl1 Cl 0.80423(9) 0.8050(2) 0.41887(5) 0.0220(4) Uani 1 1 d . . . . .
P1 P 0.56868(10) 0.7460(2) 0.37323(5) 0.0161(3) Uani 1 1 d . . . . .
P2 P 0.81358(10) 0.8320(2) 0.28124(6) 0.0193(4) Uani 1 1 d . . . . .
Li1 Li 0.7129(7) 0.7938(16) 0.3451(4) 0.029(3) Uani 1 1 d . . . . .
C1 C 0.6592(4) 0.8645(10) 0.5671(2) 0.0272(17) Uani 1 1 d . . . . .
H1 H 0.6117 0.9114 0.5784 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7426(5) 0.9197(10) 0.5692(2) 0.0300(18) Uani 1 1 d . . . . .
H2 H 0.7613 1.0089 0.5823 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7926(5) 0.8172(10) 0.5480(2) 0.0323(19) Uani 1 1 d . . . . .
H3 H 0.8513 0.8259 0.5439 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7411(5) 0.7004(10) 0.5340(2) 0.0310(18) Uani 1 1 d . . . . .
H4 H 0.7590 0.6158 0.5192 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6579(5) 0.7295(10) 0.5458(2) 0.0297(18) Uani 1 1 d . . . . .
H5 H 0.6101 0.6687 0.5402 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6583(5) 1.1791(9) 0.4990(3) 0.0316(18) Uani 1 1 d . . . . .
H6 H 0.6476 1.1978 0.5318 0.038 Uiso 1 1 calc R U . . .
C7 C 0.7381(5) 1.1770(10) 0.4807(3) 0.0341(19) Uani 1 1 d . . . . .
H7 H 0.7910 1.1929 0.4994 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7273(5) 1.1481(9) 0.4312(3) 0.0318(18) Uani 1 1 d . . . . .
H8 H 0.7710 1.1421 0.4099 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6404(5) 1.1294(9) 0.4178(3) 0.0307(17) Uani 1 1 d . . . . .
H9 H 0.6149 1.1075 0.3859 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5976(5) 1.1484(10) 0.4596(3) 0.0310(17) Uani 1 1 d . . . . .
H10 H 0.5380 1.1417 0.4611 0.037 Uiso 1 1 calc R U . . .
C11 C 0.5518(4) 0.8149(8) 0.4334(2) 0.0216(11) Uani 1 1 d . . . . .
H11A H 0.5303 0.7379 0.4534 0.026 Uiso 1 1 calc R U . . .
H11B H 0.5082 0.8907 0.4298 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5745(4) 0.5473(8) 0.3812(2) 0.0198(14) Uani 1 1 d . . . . .
C13 C 0.6334(4) 0.5199(9) 0.4285(3) 0.0255(15) Uani 1 1 d . . . . .
H13A H 0.6852 0.5767 0.4280 0.038 Uiso 1 1 calc R U . . .
H13B H 0.6483 0.4189 0.4306 0.038 Uiso 1 1 calc R U . . .
H13C H 0.6041 0.5466 0.4570 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6152(5) 0.4794(9) 0.3382(3) 0.0312(17) Uani 1 1 d . . . . .
H14A H 0.5828 0.5061 0.3073 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6151 0.3758 0.3417 0.047 Uiso 1 1 calc R U . . .
H14C H 0.6738 0.5131 0.3383 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4884(4) 0.4732(10) 0.3863(3) 0.0310(17) Uani 1 1 d . . . . .
H15A H 0.4593 0.5218 0.4115 0.046 Uiso 1 1 calc R U . . .
H15B H 0.4984 0.3739 0.3959 0.046 Uiso 1 1 calc R U . . .
H15C H 0.4530 0.4771 0.3549 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4726(4) 0.7985(9) 0.3291(2) 0.0216(15) Uani 1 1 d . . . . .
C17 C 0.4743(4) 0.7208(10) 0.2804(2) 0.0295(18) Uani 1 1 d . . . . .
H17A H 0.5312 0.7282 0.2694 0.044 Uiso 1 1 calc R U . . .
H17B H 0.4328 0.7639 0.2559 0.044 Uiso 1 1 calc R U . . .
H17C H 0.4601 0.6206 0.2846 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3866(4) 0.7751(9) 0.3496(2) 0.0250(16) Uani 1 1 d . . . . .
H18A H 0.3767 0.6730 0.3532 0.037 Uiso 1 1 calc R U . . .
H18B H 0.3412 0.8160 0.3271 0.037 Uiso 1 1 calc R U . . .
H18C H 0.3873 0.8213 0.3817 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4837(5) 0.9570(9) 0.3202(2) 0.0283(17) Uani 1 1 d . . . . .
H19A H 0.4814 1.0086 0.3511 0.042 Uiso 1 1 calc R U . . .
H19B H 0.4381 0.9904 0.2962 0.042 Uiso 1 1 calc R U . . .
H19C H 0.5387 0.9737 0.3077 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8533(6) 0.4499(12) 0.3956(5) 0.0298(13) Uani 0.68(2) 1 d G . P A 1
H20 H 0.8017 0.4606 0.4103 0.036 Uiso 0.68(2) 1 calc R U P A 1
C21 C 0.9344(8) 0.4222(13) 0.4208(4) 0.0298(13) Uani 0.68(2) 1 d G . P A 1
H21 H 0.9466 0.4112 0.4552 0.036 Uiso 0.68(2) 1 calc R U P A 1
C22 C 0.9940(5) 0.4139(15) 0.3855(4) 0.0298(13) Uani 0.68(2) 1 d G . P A 1
H22 H 1.0531 0.3963 0.3921 0.036 Uiso 0.68(2) 1 calc R U P A 1
C23 C 0.9497(6) 0.4365(16) 0.3385(4) 0.0298(13) Uani 0.68(2) 1 d G . P A 1
H23 H 0.9740 0.4367 0.3082 0.036 Uiso 0.68(2) 1 calc R U P A 1
C24 C 0.8627(5) 0.4587(13) 0.3448(5) 0.0298(13) Uani 0.68(2) 1 d G . P A 1
H24 H 0.8186 0.4764 0.3194 0.036 Uiso 0.68(2) 1 calc R U P A 1
C25 C 1.0252(6) 0.9167(9) 0.4224(4) 0.0364(14) Uani 0.82(4) 1 d G . P A 1
H25 H 0.9949 1.0037 0.4226 0.044 Uiso 0.82(4) 1 calc R U P A 1
C26 C 1.0296(6) 0.8112(12) 0.4596(3) 0.0364(14) Uani 0.82(4) 1 d G . P A 1
H26 H 1.0027 0.8152 0.4890 0.044 Uiso 0.82(4) 1 calc R U P A 1
C27 C 1.0813(8) 0.6986(10) 0.4450(3) 0.0364(14) Uani 0.82(4) 1 d G . P A 1
H27 H 1.0950 0.6141 0.4630 0.044 Uiso 0.82(4) 1 calc R U P A 1
C28 C 1.1088(4) 0.7345(17) 0.3989(4) 0.0364(14) Uani 0.82(4) 1 d G . P A 1
H28 H 1.1442 0.6783 0.3805 0.044 Uiso 0.82(4) 1 calc R U P A 1
C29 C 1.0742(8) 0.8693(16) 0.3849(2) 0.0364(14) Uani 0.82(4) 1 d G . P A 1
H29 H 1.0823 0.9191 0.3556 0.044 Uiso 0.82(4) 1 calc R U P A 1
C30 C 0.9211(4) 0.7666(9) 0.2977(2) 0.0216(11) Uani 1 1 d . . . . .
H30A H 0.9620 0.8430 0.2921 0.026 Uiso 1 1 calc R U . . .
H30B H 0.9321 0.6861 0.2760 0.026 Uiso 1 1 calc R U . . .
C31 C 0.7791(4) 0.7658(11) 0.2180(2) 0.031(2) Uani 1 1 d . . . . .
C32 C 0.7623(5) 0.6078(11) 0.2237(3) 0.037(2) Uani 1 1 d . . . . .
H32A H 0.8152 0.5599 0.2359 0.056 Uiso 1 1 calc R U . . .
H32B H 0.7411 0.5677 0.1918 0.056 Uiso 1 1 calc R U . . .
H32C H 0.7199 0.5941 0.2469 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8464(5) 0.7821(12) 0.1813(3) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.8552 0.8832 0.1748 0.062 Uiso 1 1 calc R U . . .
H33B H 0.8267 0.7340 0.1505 0.062 Uiso 1 1 calc R U . . .
H33C H 0.9000 0.7395 0.1951 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6979(5) 0.8364(13) 0.1970(3) 0.044(3) Uani 1 1 d . . . . .
H34A H 0.6541 0.8232 0.2194 0.066 Uiso 1 1 calc R U . . .
H34B H 0.6788 0.7936 0.1652 0.066 Uiso 1 1 calc R U . . .
H34C H 0.7079 0.9381 0.1926 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8241(4) 1.0323(10) 0.2815(2) 0.0287(18) Uani 1 1 d . . . . .
C36 C 0.8636(6) 1.0990(12) 0.2381(3) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.9163 1.0492 0.2331 0.071 Uiso 1 1 calc R U . . .
H36B H 0.8758 1.1995 0.2451 0.071 Uiso 1 1 calc R U . . .
H36C H 0.8237 1.0910 0.2085 0.071 Uiso 1 1 calc R U . . .
C37 C 0.7364(6) 1.1005(12) 0.2851(3) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.7004 1.0846 0.2544 0.069 Uiso 1 1 calc R U . . .
H37B H 0.7432 1.2028 0.2908 0.069 Uiso 1 1 calc R U . . .
H37C H 0.7098 1.0574 0.3122 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8786(5) 1.0694(9) 0.3286(3) 0.0298(17) Uani 1 1 d . . . . .
H38A H 0.8563 1.0212 0.3563 0.045 Uiso 1 1 calc R U . . .
H38B H 0.8776 1.1724 0.3338 0.045 Uiso 1 1 calc R U . . .
H38C H 0.9372 1.0386 0.3261 0.045 Uiso 1 1 calc R U . . .
C20B C 0.8710(13) 0.466(3) 0.4141(10) 0.0298(13) Uani 0.32(2) 1 d G . P A 2
H20B H 0.8270 0.4771 0.4350 0.036 Uiso 0.32(2) 1 calc R U P A 2
C21B C 0.9590(15) 0.453(3) 0.4295(7) 0.0298(13) Uani 0.32(2) 1 d G . P A 2
H21B H 0.9842 0.4536 0.4624 0.036 Uiso 0.32(2) 1 calc R U P A 2
C22B C 1.0027(9) 0.438(3) 0.3870(10) 0.0298(13) Uani 0.32(2) 1 d G . P A 2
H22B H 1.0623 0.4273 0.3865 0.036 Uiso 0.32(2) 1 calc R U P A 2
C23B C 0.9418(15) 0.442(3) 0.3454(7) 0.0298(13) Uani 0.32(2) 1 d G . P A 2
H23B H 0.9534 0.4346 0.3122 0.036 Uiso 0.32(2) 1 calc R U P A 2
C24B C 0.8604(11) 0.459(3) 0.3622(10) 0.0298(13) Uani 0.32(2) 1 d G . P A 2
H24B H 0.8080 0.4654 0.3421 0.036 Uiso 0.32(2) 1 calc R U P A 2
C25B C 1.054(4) 0.905(7) 0.3884(13) 0.0364(14) Uani 0.18(4) 1 d G . P A 2
H25B H 1.0467 0.9690 0.3614 0.044 Uiso 0.18(4) 1 calc R U P A 2
C26B C 1.015(3) 0.916(5) 0.4325(19) 0.0364(14) Uani 0.18(4) 1 d G . P A 2
H26B H 0.9760 0.9880 0.4402 0.044 Uiso 0.18(4) 1 calc R U P A 2
C27B C 1.043(3) 0.800(6) 0.4631(10) 0.0364(14) Uani 0.18(4) 1 d G . P A 2
H27B H 1.0267 0.7814 0.4948 0.044 Uiso 0.18(4) 1 calc R U P A 2
C28B C 1.100(3) 0.718(6) 0.4379(19) 0.0364(14) Uani 0.18(4) 1 d G . P A 2
H28B H 1.1286 0.6347 0.4499 0.044 Uiso 0.18(4) 1 calc R U P A 2
C29B C 1.107(2) 0.783(9) 0.3917(14) 0.0364(14) Uani 0.18(4) 1 d G . P A 2
H29B H 1.1410 0.7506 0.3674 0.044 Uiso 0.18(4) 1 calc R U P A 2


_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
Ho1 Cl1 2.7635(15) . ?
Ho1 C1 2.614(6) . ?
Ho1 C2 2.636(7) . ?
Ho1 C3 2.642(7) . ?
Ho1 C4 2.653(7) . ?
Ho1 C5 2.640(7) . ?
Ho1 C6 2.639(9) . ?
Ho1 C7 2.637(9) . ?
Ho1 C8 2.659(8) . ?
Ho1 C9 2.642(8) . ?
Ho1 C10 2.631(9) . ?
Ho1 C11 2.470(7) . ?
Ho2 C25 2.663(9) . ?
Ho2 C26 2.633(10) . ?
Ho2 C27 2.602(9) . ?
Ho2 C28 2.614(8) . ?
Ho2 C29 2.651(8) . ?
Ho2 C30 2.452(6) . ?
Ho2 C20B 2.59(2) . ?
Ho2 C21B 2.55(2) . ?
Ho2 C22B 2.52(3) . ?
Ho2 C23B 2.54(3) . ?
Ho2 C24B 2.58(3) . ?
Ho2 C25B 2.67(4) . ?
Cl1 Li1 2.368(13) . ?
P1 Li1 2.522(10) . ?
P1 C11 1.817(6) . ?
P1 C12 1.884(8) . ?
P1 C16 1.912(7) . ?
P2 Li1 2.510(10) . ?
P2 C30 1.824(6) . ?
P2 C31 1.873(7) . ?
P2 C35 1.894(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.415(10) . ?
C1 C5 1.398(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.405(11) . ?
C6 C10 1.402(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(11) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.543(9) . ?
C12 C14 1.537(10) . ?
C12 C15 1.550(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(10) . ?
C16 C18 1.540(9) . ?
C16 C19 1.525(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.4200 . ?
C20 C24 1.4200 . ?
C21 H21 0.9500 . ?
C21 C22 1.4200 . ?
C22 H22 0.9500 . ?
C22 C23 1.4200 . ?
C23 H23 0.9500 . ?
C23 C24 1.4200 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.4200 . ?
C25 C29 1.4200 . ?
C26 H26 0.9500 . ?
C26 C27 1.4200 . ?
C27 H27 0.9500 . ?
C27 C28 1.4200 . ?
C28 H28 0.9500 . ?
C28 C29 1.4200 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(14) . ?
C31 C33 1.545(9) . ?
C31 C34 1.511(11) . ?
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 C36 1.533(10) . ?
C35 C37 1.541(11) . ?
C35 C38 1.521(10) . ?
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 . ?
C20B H20B 0.9500 . ?
C20B C21B 1.4200 . ?
C20B C24B 1.4200 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.4200 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.4200 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.4200 . ?
C25B C29B 1.4200 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.4200 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.4200 . ?
C28B H28B 0.9500 . ?
C28B C29B 1.4200 . ?
C29B H29B 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
C1 Ho1 Cl1 131.13(18) . . ?
C1 Ho1 C2 31.3(2) . . ?
C1 Ho1 C3 51.2(2) . . ?
C1 Ho1 C4 50.9(2) . . ?
C1 Ho1 C5 30.9(3) . . ?
C1 Ho1 C6 83.6(3) . . ?
C1 Ho1 C7 101.1(3) . . ?
C1 Ho1 C8 130.8(3) . . ?
C1 Ho1 C9 130.7(3) . . ?
C1 Ho1 C10 100.3(3) . . ?
C2 Ho1 Cl1 111.45(18) . . ?
C2 Ho1 C3 31.0(3) . . ?
C2 Ho1 C4 51.0(3) . . ?
C2 Ho1 C5 51.4(3) . . ?
C2 Ho1 C6 77.7(3) . . ?
C2 Ho1 C7 81.0(3) . . ?
C2 Ho1 C8 110.0(3) . . ?
C2 Ho1 C9 127.4(3) . . ?
C3 Ho1 Cl1 82.53(17) . . ?
C3 Ho1 C4 30.7(3) . . ?
C3 Ho1 C8 116.8(3) . . ?
C3 Ho1 C9 145.5(3) . . ?
C4 Ho1 Cl1 81.76(16) . . ?
C4 Ho1 C8 144.9(3) . . ?
C5 Ho1 Cl1 109.96(19) . . ?
C5 Ho1 C3 51.2(2) . . ?
C5 Ho1 C4 31.0(2) . . ?
C5 Ho1 C8 160.8(3) . . ?
C5 Ho1 C9 152.9(2) . . ?
C6 Ho1 Cl1 128.03(17) . . ?
C6 Ho1 C3 104.2(3) . . ?
C6 Ho1 C4 128.4(2) . . ?
C6 Ho1 C5 113.9(3) . . ?
C6 Ho1 C8 50.7(2) . . ?
C6 Ho1 C9 50.8(2) . . ?
C7 Ho1 Cl1 97.88(19) . . ?
C7 Ho1 C3 95.7(3) . . ?
C7 Ho1 C4 126.3(3) . . ?
C7 Ho1 C5 130.7(3) . . ?
C7 Ho1 C6 30.9(2) . . ?
C7 Ho1 C8 30.1(3) . . ?
C7 Ho1 C9 50.3(2) . . ?
C8 Ho1 Cl1 79.85(17) . . ?
C9 Ho1 Cl1 95.58(18) . . ?
C9 Ho1 C4 175.5(3) . . ?
C9 Ho1 C8 30.6(3) . . ?
C10 Ho1 Cl1 126.13(17) . . ?
C10 Ho1 C2 105.4(3) . . ?
C10 Ho1 C3 134.4(3) . . ?
C10 Ho1 C4 151.2(2) . . ?
C10 Ho1 C5 123.7(2) . . ?
C10 Ho1 C6 30.9(2) . . ?
C10 Ho1 C7 50.8(2) . . ?
C10 Ho1 C8 50.8(2) . . ?
C10 Ho1 C9 30.8(2) . . ?
C11 Ho1 Cl1 101.49(15) . . ?
C11 Ho1 C1 100.6(2) . . ?
C11 Ho1 C2 131.8(2) . . ?
C11 Ho1 C3 133.3(3) . . ?
C11 Ho1 C4 103.1(3) . . ?
C11 Ho1 C5 85.0(2) . . ?
C11 Ho1 C6 108.7(2) . . ?
C11 Ho1 C7 128.9(3) . . ?
C11 Ho1 C8 109.7(3) . . ?
C11 Ho1 C9 81.0(3) . . ?
C11 Ho1 C10 80.1(3) . . ?
C26 Ho2 C25 31.10(10) . . ?
C26 Ho2 C29 51.55(13) . . ?
C27 Ho2 C25 51.74(13) . . ?
C27 Ho2 C26 31.47(11) . . ?
C27 Ho2 C28 31.60(9) . . ?
C27 Ho2 C29 51.86(11) . . ?
C28 Ho2 C25 51.62(11) . . ?
C28 Ho2 C26 51.95(12) . . ?
C28 Ho2 C29 31.28(8) . . ?
C29 Ho2 C25 31.00(9) . . ?
C30 Ho2 C25 99.6(3) . . ?
C30 Ho2 C26 130.4(3) . . ?
C30 Ho2 C27 130.8(3) . . ?
C30 Ho2 C28 99.6(3) . . ?
C30 Ho2 C29 82.6(2) . . ?
C30 Ho2 C20B 121.5(7) . . ?
C30 Ho2 C21B 137.1(6) . . ?
C30 Ho2 C22B 109.9(6) . . ?
C30 Ho2 C23B 83.6(5) . . ?
C30 Ho2 C24B 90.4(6) . . ?
C30 Ho2 C25B 82.0(6) . . ?
C20B Ho2 C25B 156.4(9) . . ?
C21B Ho2 C20B 32.0(3) . . ?
C21B Ho2 C24B 53.2(4) . . ?
C21B Ho2 C25B 128.2(12) . . ?
C22B Ho2 C20B 53.4(4) . . ?
C22B Ho2 C21B 32.5(3) . . ?
C22B Ho2 C23B 32.6(4) . . ?
C22B Ho2 C24B 53.5(5) . . ?
C22B Ho2 C25B 119.1(16) . . ?
C23B Ho2 C20B 53.2(4) . . ?
C23B Ho2 C21B 53.6(4) . . ?
C23B Ho2 C24B 32.2(3) . . ?
C23B Ho2 C25B 135.2(17) . . ?
C24B Ho2 C20B 31.9(3) . . ?
C24B Ho2 C25B 166.7(16) . . ?
Ho2 Cl1 Ho1 166.44(6) . . ?
Li1 Cl1 Ho1 95.9(3) . . ?
Li1 Cl1 Ho2 97.4(3) . . ?
C11 P1 Li1 115.7(4) . . ?
C11 P1 C12 105.0(3) . . ?
C11 P1 C16 107.6(3) . . ?
C12 P1 Li1 100.2(4) . . ?
C12 P1 C16 110.9(3) . . ?
C16 P1 Li1 116.6(4) . . ?
C30 P2 Li1 114.9(4) . . ?
C30 P2 C31 107.2(3) . . ?
C30 P2 C35 104.8(3) . . ?
C31 P2 Li1 116.9(4) . . ?
C31 P2 C35 110.7(4) . . ?
C35 P2 Li1 101.6(4) . . ?
Cl1 Li1 P1 104.0(4) . . ?
Cl1 Li1 P2 102.3(4) . . ?
P2 Li1 P1 153.7(6) . . ?
Ho1 C1 H1 115.7 . . ?
C2 C1 Ho1 75.2(4) . . ?
C2 C1 H1 125.5 . . ?
C5 C1 Ho1 75.6(4) . . ?
C5 C1 H1 125.5 . . ?
C5 C1 C2 109.0(7) . . ?
Ho1 C2 H2 117.4 . . ?
C1 C2 Ho1 73.5(4) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 Ho1 74.7(4) . . ?
C3 C2 C1 107.0(8) . . ?
C3 C2 H2 126.5 . . ?
Ho1 C3 H3 116.8 . . ?
C2 C3 Ho1 74.3(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 Ho1 75.1(4) . . ?
C4 C3 C2 108.4(7) . . ?
C4 C3 H3 125.8 . . ?
Ho1 C4 H4 117.9 . . ?
C3 C4 Ho1 74.2(4) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.4(7) . . ?
C5 C4 Ho1 74.0(4) . . ?
C5 C4 H4 125.8 . . ?
Ho1 C5 H5 117.2 . . ?
C1 C5 Ho1 73.6(4) . . ?
C1 C5 C4 107.3(7) . . ?
C1 C5 H5 126.4 . . ?
C4 C5 Ho1 75.0(4) . . ?
C4 C5 H5 126.4 . . ?
Ho1 C6 H6 117.0 . . ?
C7 C6 Ho1 74.5(5) . . ?
C7 C6 H6 126.5 . . ?
C10 C6 Ho1 74.3(5) . . ?
C10 C6 H6 126.5 . . ?
C10 C6 C7 107.1(6) . . ?
Ho1 C7 H7 116.1 . . ?
C6 C7 Ho1 74.6(5) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 Ho1 75.8(5) . . ?
C8 C7 C6 109.1(7) . . ?
C8 C7 H7 125.5 . . ?
Ho1 C8 H8 117.8 . . ?
C7 C8 Ho1 74.0(5) . . ?
C7 C8 H8 126.1 . . ?
C7 C8 C9 107.8(6) . . ?
C9 C8 Ho1 74.0(5) . . ?
C9 C8 H8 126.1 . . ?
Ho1 C9 H9 116.6 . . ?
C8 C9 Ho1 75.4(5) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.3(6) . . ?
C10 C9 Ho1 74.2(5) . . ?
C10 C9 H9 125.9 . . ?
Ho1 C10 H10 116.1 . . ?
C6 C10 Ho1 74.9(5) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Ho1 75.0(5) . . ?
C9 C10 C6 107.8(7) . . ?
C9 C10 H10 126.1 . . ?
Ho1 C11 H11A 109.4 . . ?
Ho1 C11 H11B 109.4 . . ?
P1 C11 Ho1 111.3(3) . . ?
P1 C11 H11A 109.4 . . ?
P1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 P1 106.4(5) . . ?
C13 C12 C15 108.1(6) . . ?
C14 C12 P1 110.1(5) . . ?
C14 C12 C13 108.1(6) . . ?
C14 C12 C15 108.8(6) . . ?
C15 C12 P1 115.1(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 110.4(5) . . ?
C17 C16 C18 110.2(6) . . ?
C18 C16 P1 114.1(4) . . ?
C19 C16 P1 104.9(5) . . ?
C19 C16 C17 108.5(6) . . ?
C19 C16 C18 108.5(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Ho2 C20 H20 117.4 . . ?
C21 C20 Ho2 75.0(4) . . ?
C21 C20 H20 126.0 . . ?
C21 C20 C24 108.0 . . ?
C24 C20 Ho2 73.7(5) . . ?
C24 C20 H20 126.0 . . ?
Ho2 C21 H21 117.5 . . ?
C20 C21 Ho2 74.7(4) . . ?
C20 C21 H21 126.0 . . ?
C22 C21 Ho2 73.8(5) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 H21 126.0 . . ?
Ho2 C22 H22 116.4 . . ?
C21 C22 Ho2 75.9(5) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 Ho2 73.9(4) . . ?
C23 C22 C21 108.0 . . ?
C23 C22 H22 126.0 . . ?
Ho2 C23 H23 115.5 . . ?
C22 C23 Ho2 75.5(4) . . ?
C22 C23 H23 126.0 . . ?
C22 C23 C24 108.0 . . ?
C24 C23 Ho2 75.2(4) . . ?
C24 C23 H23 126.0 . . ?
Ho2 C24 H24 116.1 . . ?
C20 C24 Ho2 75.9(4) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 Ho2 74.1(5) . . ?
C23 C24 C20 108.0 . . ?
C23 C24 H24 126.0 . . ?
Ho2 C25 H25 118.6 . . ?
C26 C25 Ho2 73.3(3) . . ?
C26 C25 H25 126.0 . . ?
C29 C25 Ho2 74.1(3) . . ?
C29 C25 H25 126.0 . . ?
C29 C25 C26 108.0 . . ?
Ho2 C26 H26 117.3 . . ?
C25 C26 Ho2 75.6(3) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 Ho2 73.1(3) . . ?
C27 C26 C25 108.0 . . ?
C27 C26 H26 126.0 . . ?
Ho2 C27 H27 116.0 . . ?
C26 C27 Ho2 75.5(3) . . ?
C26 C27 H27 126.0 . . ?
C28 C27 Ho2 74.7(3) . . ?
C28 C27 C26 108.0 . . ?
C28 C27 H27 126.0 . . ?
Ho2 C28 H28 116.5 . . ?
C27 C28 Ho2 73.7(4) . . ?
C27 C28 H28 126.0 . . ?
C27 C28 C29 108.0 . . ?
C29 C28 Ho2 75.8(3) . . ?
C29 C28 H28 126.0 . . ?
Ho2 C29 H29 118.1 . . ?
C25 C29 Ho2 75.0(3) . . ?
C25 C29 C28 108.0 . . ?
C25 C29 H29 126.0 . . ?
C28 C29 Ho2 72.9(3) . . ?
C28 C29 H29 126.0 . . ?
Ho2 C30 H30A 108.9 . . ?
Ho2 C30 H30B 108.9 . . ?
P2 C30 Ho2 113.2(3) . . ?
P2 C30 H30A 108.9 . . ?
P2 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 P2 105.5(5) . . ?
C32 C31 C33 107.6(7) . . ?
C33 C31 P2 114.5(5) . . ?
C34 C31 P2 111.4(6) . . ?
C34 C31 C32 108.5(7) . . ?
C34 C31 C33 108.9(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P2 116.5(6) . . ?
C36 C35 C37 108.5(7) . . ?
C37 C35 P2 109.6(6) . . ?
C38 C35 P2 105.9(6) . . ?
C38 C35 C36 108.9(7) . . ?
C38 C35 C37 106.9(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Ho2 C20B H20B 119.5 . . ?
C21B C20B Ho2 72.7(9) . . ?
C21B C20B H20B 126.0 . . ?
C21B C20B C24B 108.0 . . ?
C24B C20B Ho2 73.7(10) . . ?
C24B C20B H20B 126.0 . . ?
Ho2 C21B H21B 118.1 . . ?
C20B C21B Ho2 75.3(9) . . ?
C20B C21B H21B 126.0 . . ?
C20B C21B C22B 108.0 . . ?
C22B C21B Ho2 72.6(10) . . ?
C22B C21B H21B 126.0 . . ?
Ho2 C22B H22B 116.8 . . ?
C21B C22B Ho2 74.9(10) . . ?
C21B C22B H22B 126.0 . . ?
C23B C22B Ho2 74.3(10) . . ?
C23B C22B C21B 108.0 . . ?
C23B C22B H22B 126.0 . . ?
Ho2 C23B H23B 117.5 . . ?
C22B C23B Ho2 73.1(9) . . ?
C22B C23B H23B 126.0 . . ?
C22B C23B C24B 108.0 . . ?
C24B C23B Ho2 75.4(9) . . ?
C24B C23B H23B 126.0 . . ?
Ho2 C24B H24B 119.1 . . ?
C20B C24B Ho2 74.4(10) . . ?
C20B C24B H24B 126.0 . . ?
C23B C24B Ho2 72.4(10) . . ?
C23B C24B C20B 108.0 . . ?
C23B C24B H24B 126.0 . . ?
Ho2 C25B H25B 114.3 . . ?
C26B C25B Ho2 76.2(17) . . ?
C26B C25B H25B 126.0 . . ?
C29B C25B Ho2 75.8(16) . . ?
C29B C25B H25B 126.0 . . ?
C29B C25B C26B 108.0 . . ?
Ho2 C26B H26B 115.9 . . ?
C25B C26B Ho2 73.1(16) . . ?
C25B C26B H26B 126.0 . . ?
C27B C26B Ho2 77.0(16) . . ?
C27B C26B C25B 108.0 . . ?
C27B C26B H26B 126.0 . . ?
Ho2 C27B H27B 118.2 . . ?
C26B C27B Ho2 72.9(16) . . ?
C26B C27B H27B 126.0 . . ?
C26B C27B C28B 108.0 . . ?
C28B C27B Ho2 74.9(15) . . ?
C28B C27B H27B 126.0 . . ?
Ho2 C28B H28B 118.0 . . ?
C27B C28B Ho2 75.3(16) . . ?
C27B C28B H28B 126.0 . . ?
C27B C28B C29B 108.0 . . ?
C29B C28B Ho2 72.7(16) . . ?
C29B C28B H28B 126.0 . . ?
Ho2 C29B H29B 115.5 . . ?
C25B C29B Ho2 73.5(16) . . ?
C25B C29B C28B 108.0 . . ?
C25B C29B H29B 126.0 . . ?
C28B C29B Ho2 77.1(17) . . ?
C28B C29B H29B 126.0 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-21 2 17 0.0205 -21.0665 2.0010 17.0213 -0.4808 -0.0886 0.8926
5 0 36 0.0116 5.0293 0.0051 36.1093 -0.1607 0.9627 0.1459
-5 0 -36 0.0116 -5.0293 -0.0051 -36.1093 0.1607 -0.9627 -0.1459
-2 -13 4 0.0455 -1.9893 -13.0440 3.9826 0.8706 0.1511 0.4488
2 13 -4 0.0455 1.9893 13.0440 -3.9826 -0.8706 -0.1511 -0.4488
21 -2 -17 0.0205 21.0665 -2.0010 -17.0213 0.4808 0.0886 -0.8926

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 1532082'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2015-02-12
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H38 Er2, 2(C6 H6)'
_chemical_formula_sum            'C68 H50 Er2'
_chemical_formula_weight         1201.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H50 Er2'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.6041(3)
_cell_length_b                   14.4756(7)
_cell_length_c                   15.4007(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.756(3)
_cell_angle_gamma                90
_cell_volume                     2568.99(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13265
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      29.9590
_cell_measurement_theta_min      2.0790
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.1225
_exptl_crystal_size_mid          0.0682
_exptl_crystal_size_min          0.046
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49368
_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         30.000
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   92.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega    6.00   92.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   57.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   93.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   57.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   93.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640   77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  5 omega  -42.00   47.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -38.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   83.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640 -130.0000    3.1580 48

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   85.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640 -133.0000  162.6617 42

#__ type_ start__ end____ width___ exp.time_
  8 omega  -41.00   46.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -38.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  9 omega  -46.00   47.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -38.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 10 omega  -46.00   47.00   1.0000  122.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9640  -38.0000  150.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0090631000
_diffrn_orient_matrix_UB_12      -0.0336363000
_diffrn_orient_matrix_UB_13      -0.0319940000
_diffrn_orient_matrix_UB_21      -0.0563648000
_diffrn_orient_matrix_UB_22      0.0086724000
_diffrn_orient_matrix_UB_23      -0.0215793000
_diffrn_orient_matrix_UB_31      0.0229790000
_diffrn_orient_matrix_UB_32      0.0345850000
_diffrn_orient_matrix_UB_33      -0.0257088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5982
_reflns_number_total             7492
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Disorder of benzene on two positions (72:28)

 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         4.063
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.385
_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)+(0.0023P)²+24.2725P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Er1 Er 0.04782(3) 0.55629(3) 0.10818(2) 0.04599(13) Uani 1 1 d . . . . .
C1 C 0.0753(8) 0.7337(8) 0.0839(7) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.0082 0.7687 0.0717 0.076 Uiso 1 1 calc R U . . .
C2 C 0.1355(9) 0.6910(9) 0.0227(6) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.1156 0.6918 -0.0376 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2317(8) 0.6466(8) 0.0676(6) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.2880 0.6135 0.0425 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2281(7) 0.6607(8) 0.1568(6) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.2806 0.6378 0.2019 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1314(8) 0.7154(8) 0.1660(6) 0.058(3) Uani 1 1 d . . . . .
H5 H 0.1087 0.7361 0.2185 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0694(8) 0.5297(10) 0.2402(6) 0.068(4) Uani 1 1 d . . . . .
H6 H -0.1272 0.5728 0.2467 0.082 Uiso 1 1 calc R U . . .
C7 C -0.0819(8) 0.4492(9) 0.1933(6) 0.064(3) Uani 1 1 d . . . . .
H7 H -0.1509 0.4279 0.1631 0.077 Uiso 1 1 calc R U . . .
C8 C 0.0241(8) 0.4045(9) 0.1979(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.0386 0.3488 0.1712 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1048(7) 0.4574(9) 0.2491(5) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.1831 0.4437 0.2627 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0480(9) 0.5347(9) 0.2767(5) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.0814 0.5814 0.3128 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2878(7) 0.3532(8) -0.0610(5) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.3007(6) 0.2552(8) -0.0489(5) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.2298(6) 0.2039(8) 0.0004(5) 0.050(3) Uani 1 1 d . . . . .
H13 H 0.1736 0.2342 0.0280 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2412(7) 0.1089(8) 0.0092(5) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.1646(7) 0.0547(8) 0.0566(5) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.1772(8) -0.0376(9) 0.0604(6) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.1273 -0.0724 0.0904 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2649(8) -0.0833(9) 0.0195(6) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.2725 -0.1472 0.0238 0.075 Uiso 1 1 calc R U . . .
C18 C 0.3378(8) -0.0340(9) -0.0259(6) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.3948 -0.0645 -0.0525 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3280(7) 0.0615(8) -0.0330(5) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.4026(7) 0.1141(9) -0.0793(5) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.4609 0.0842 -0.1050 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3917(7) 0.2085(9) -0.0876(5) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.4674(7) 0.2622(10) -0.1352(6) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.5265 0.2331 -0.1606 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4535(7) 0.3548(10) -0.1434(6) 0.063(3) Uani 1 1 d . . . . .
H23 H 0.5049 0.3886 -0.1729 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3629(7) 0.4011(9) -0.1084(5) 0.056(3) Uani 1 1 d . . . . .
H24 H 0.3533 0.4644 -0.1170 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1964(7) 0.4019(8) -0.0242(5) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.1250(6) 0.4409(7) 0.0096(4) 0.0378(18) Uani 1 1 d . . . . .
C27 C 0.0760(7) 0.0995(8) 0.0994(5) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.0037(8) 0.1361(9) 0.1339(6) 0.063(3) Uani 1 1 d . . . . .
H28 H -0.0537 0.1652 0.1613 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6515(7) 0.3453(11) 0.2489(6) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H29 H 0.7199 0.3314 0.2843 0.074 Uiso 0.72(2) 1 calc R U P A 1
C30 C 0.5727(11) 0.4071(10) 0.2778(5) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H30 H 0.5883 0.4346 0.3325 0.074 Uiso 0.72(2) 1 calc R U P A 1
C31 C 0.4705(9) 0.4279(9) 0.2249(6) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H31 H 0.4178 0.4693 0.2442 0.074 Uiso 0.72(2) 1 calc R U P A 1
C32 C 0.4472(7) 0.3869(10) 0.1431(6) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H32 H 0.3789 0.4008 0.1077 0.074 Uiso 0.72(2) 1 calc R U P A 1
C33 C 0.5261(9) 0.3250(11) 0.1142(5) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H33 H 0.5105 0.2976 0.0595 0.074 Uiso 0.72(2) 1 calc R U P A 1
C34 C 0.6283(8) 0.3042(11) 0.1671(6) 0.061(2) Uani 0.72(2) 1 d G . P A 1
H34 H 0.6810 0.2629 0.1478 0.074 Uiso 0.72(2) 1 calc R U P A 1
C29B C 0.6687(17) 0.307(3) 0.2352(19) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H29B H 0.7430 0.2907 0.2597 0.074 Uiso 0.28(2) 1 calc R U P A 2
C30B C 0.611(3) 0.380(2) 0.2698(17) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H30B H 0.6472 0.4127 0.3175 0.074 Uiso 0.28(2) 1 calc R U P A 2
C31B C 0.500(3) 0.404(2) 0.2331(17) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H31B H 0.4618 0.4533 0.2563 0.074 Uiso 0.28(2) 1 calc R U P A 2
C32B C 0.4466(17) 0.355(2) 0.1618(19) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H32B H 0.3723 0.3717 0.1373 0.074 Uiso 0.28(2) 1 calc R U P A 2
C33B C 0.504(2) 0.282(3) 0.1272(16) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H33B H 0.4681 0.2497 0.0795 0.074 Uiso 0.28(2) 1 calc R U P A 2
C34B C 0.615(2) 0.258(3) 0.1639(16) 0.061(2) Uani 0.28(2) 1 d G . P A 2
H34B H 0.6534 0.2091 0.1407 0.074 Uiso 0.28(2) 1 calc R U P A 2


_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
Er1 C1 2.620(11) . ?
Er1 C2 2.625(10) . ?
Er1 C3 2.639(9) . ?
Er1 C4 2.618(10) . ?
Er1 C5 2.615(12) . ?
Er1 C6 2.604(8) . ?
Er1 C7 2.617(9) . ?
Er1 C8 2.627(10) . ?
Er1 C9 2.619(8) . ?
Er1 C10 2.614(8) . ?
Er1 C26 2.541(7) 3_565 ?
Er1 C26 2.493(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(16) . ?
C1 C5 1.377(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.399(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.368(17) . ?
C6 C10 1.414(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.382(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.436(15) . ?
C11 C24 1.385(12) . ?
C11 C25 1.444(12) . ?
C12 C13 1.397(12) . ?
C12 C21 1.441(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(15) . ?
C14 C15 1.446(13) . ?
C14 C19 1.436(12) . ?
C15 C16 1.346(16) . ?
C15 C27 1.439(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.422(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(16) . ?
C19 C20 1.409(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(15) . ?
C21 C22 1.437(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.355(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.407(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.174(11) . ?
C26 Er1 2.541(7) 3_565 ?
C27 C28 1.171(13) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9300 . ?

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
C1 Er1 C2 30.6(3) . . ?
C1 Er1 C3 50.6(3) . . ?
C1 Er1 C8 156.5(4) . . ?
C2 Er1 C3 30.8(3) . . ?
C2 Er1 C8 163.0(3) . . ?
C4 Er1 C1 50.8(3) . . ?
C4 Er1 C2 51.0(3) . . ?
C4 Er1 C3 30.8(3) . . ?
C4 Er1 C8 117.5(3) . . ?
C4 Er1 C9 87.9(3) . . ?
C5 Er1 C1 30.5(3) . . ?
C5 Er1 C2 50.6(3) . . ?
C5 Er1 C3 50.7(3) . . ?
C5 Er1 C4 30.9(3) . . ?
C5 Er1 C7 124.3(3) . . ?
C5 Er1 C8 128.0(3) . . ?
C5 Er1 C9 98.7(3) . . ?
C6 Er1 C1 109.9(4) . . ?
C6 Er1 C2 140.4(4) . . ?
C6 Er1 C3 140.3(4) . . ?
C6 Er1 C4 109.6(3) . . ?
C6 Er1 C5 94.1(4) . . ?
C6 Er1 C7 30.4(4) . . ?
C6 Er1 C8 50.9(4) . . ?
C6 Er1 C9 51.4(3) . . ?
C6 Er1 C10 31.4(3) . . ?
C7 Er1 C1 137.6(4) . . ?
C7 Er1 C2 166.2(4) . . ?
C7 Er1 C3 160.1(3) . . ?
C7 Er1 C4 133.3(3) . . ?
C7 Er1 C8 30.6(3) . . ?
C7 Er1 C9 50.6(3) . . ?
C8 Er1 C3 132.5(3) . . ?
C9 Er1 C1 129.1(4) . . ?
C9 Er1 C2 138.3(3) . . ?
C9 Er1 C3 109.5(3) . . ?
C9 Er1 C8 30.6(3) . . ?
C10 Er1 C1 105.8(4) . . ?
C10 Er1 C2 129.2(4) . . ?
C10 Er1 C3 112.8(3) . . ?
C10 Er1 C4 83.0(3) . . ?
C10 Er1 C5 79.1(3) . . ?
C10 Er1 C7 50.6(3) . . ?
C10 Er1 C8 50.6(4) . . ?
C10 Er1 C9 30.8(3) . . ?
C26 Er1 C1 88.9(3) 3_565 . ?
C26 Er1 C1 120.7(3) . . ?
C26 Er1 C2 90.2(3) . . ?
C26 Er1 C2 87.1(3) 3_565 . ?
C26 Er1 C3 80.2(3) . . ?
C26 Er1 C3 114.5(3) 3_565 . ?
C26 Er1 C4 103.2(3) . . ?
C26 Er1 C4 137.0(3) 3_565 . ?
C26 Er1 C5 117.3(3) 3_565 . ?
C26 Er1 C5 130.7(3) . . ?
C26 Er1 C6 96.8(3) 3_565 . ?
C26 Er1 C6 129.4(4) . . ?
C26 Er1 C7 100.2(3) . . ?
C26 Er1 C7 85.1(3) 3_565 . ?
C26 Er1 C8 105.4(3) 3_565 . ?
C26 Er1 C8 80.1(3) . . ?
C26 Er1 C9 93.7(3) . . ?
C26 Er1 C9 134.5(3) 3_565 . ?
C26 Er1 C10 128.3(3) 3_565 . ?
C26 Er1 C10 124.5(3) . . ?
C26 Er1 C26 83.4(3) . 3_565 ?
Er1 C1 H1 116.8 . . ?
C2 C1 Er1 74.9(7) . . ?
C2 C1 H1 125.7 . . ?
C5 C1 Er1 74.6(7) . . ?
C5 C1 H1 125.7 . . ?
C5 C1 C2 108.5(9) . . ?
Er1 C2 H2 116.4 . . ?
C1 C2 Er1 74.5(6) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 107.8(8) . . ?
C3 C2 Er1 75.1(6) . . ?
C3 C2 H2 126.1 . . ?
Er1 C3 H3 118.1 . . ?
C2 C3 Er1 74.0(5) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Er1 73.8(5) . . ?
C4 C3 C2 107.8(9) . . ?
C4 C3 H3 126.1 . . ?
Er1 C4 H4 116.0 . . ?
C3 C4 Er1 75.5(6) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.5(8) . . ?
C5 C4 Er1 74.4(6) . . ?
C5 C4 H4 126.2 . . ?
Er1 C5 H5 116.6 . . ?
C1 C5 Er1 74.9(7) . . ?
C1 C5 C4 108.4(9) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Er1 74.7(7) . . ?
C4 C5 H5 125.8 . . ?
Er1 C6 H6 115.7 . . ?
C7 C6 Er1 75.3(5) . . ?
C7 C6 H6 126.5 . . ?
C7 C6 C10 106.9(10) . . ?
C10 C6 Er1 74.7(5) . . ?
C10 C6 H6 126.5 . . ?
Er1 C7 H7 117.2 . . ?
C6 C7 Er1 74.3(6) . . ?
C6 C7 H7 125.3 . . ?
C6 C7 C8 109.4(9) . . ?
C8 C7 Er1 75.1(5) . . ?
C8 C7 H7 125.3 . . ?
Er1 C8 H8 117.3 . . ?
C7 C8 Er1 74.3(6) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Er1 74.4(6) . . ?
C9 C8 C7 107.9(11) . . ?
C9 C8 H8 126.0 . . ?
Er1 C9 H9 116.6 . . ?
C8 C9 Er1 75.0(5) . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.9(9) . . ?
C10 C9 Er1 74.4(5) . . ?
C10 C9 H9 126.1 . . ?
Er1 C10 H10 117.3 . . ?
C6 C10 Er1 73.9(5) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 Er1 74.8(5) . . ?
C9 C10 C6 107.8(11) . . ?
C9 C10 H10 126.1 . . ?
C12 C11 C25 120.0(8) . . ?
C24 C11 C12 120.0(8) . . ?
C24 C11 C25 120.0(10) . . ?
C11 C12 C21 118.7(8) . . ?
C13 C12 C11 122.5(8) . . ?
C13 C12 C21 118.8(10) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(8) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 122.0(8) . . ?
C13 C14 C19 119.6(9) . . ?
C19 C14 C15 118.3(10) . . ?
C16 C15 C14 119.4(9) . . ?
C16 C15 C27 120.5(9) . . ?
C27 C15 C14 120.1(10) . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.5(10) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(12) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(10) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.7(9) . . ?
C18 C19 C20 121.8(9) . . ?
C20 C19 C14 118.4(10) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(9) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C12 119.4(9) . . ?
C20 C21 C22 122.0(9) . . ?
C22 C21 C12 118.6(11) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.4(10) . . ?
C24 C23 H23 119.3 . . ?
C11 C24 C23 120.5(11) . . ?
C11 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C11 176.8(8) . . ?
Er1 C26 Er1 96.6(3) . 3_565 ?
C25 C26 Er1 103.3(6) . 3_565 ?
C25 C26 Er1 156.3(7) . . ?
C28 C27 C15 179.7(11) . . ?
C27 C28 H28 180.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C34 120.0 . . ?
C34 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C30B C29B C34B 120.0 . . ?
C34B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?

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
Er1 C1 C2 C3 -68.4(8) . . . . ?
Er1 C1 C5 C4 67.8(8) . . . . ?
Er1 C2 C3 C4 -66.6(7) . . . . ?
Er1 C3 C4 C5 -68.1(7) . . . . ?
Er1 C4 C5 C1 -68.0(8) . . . . ?
Er1 C6 C7 C8 67.5(6) . . . . ?
Er1 C6 C10 C9 -67.7(6) . . . . ?
Er1 C7 C8 C9 67.4(6) . . . . ?
Er1 C8 C9 C10 67.8(6) . . . . ?
Er1 C9 C10 C6 67.1(6) . . . . ?
C1 C2 C3 Er1 67.9(8) . . . . ?
C1 C2 C3 C4 1.3(12) . . . . ?
C2 C1 C5 Er1 -67.8(8) . . . . ?
C2 C1 C5 C4 -0.1(13) . . . . ?
C2 C3 C4 Er1 66.8(7) . . . . ?
C2 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 Er1 68.8(8) . . . . ?
C3 C4 C5 C1 0.9(13) . . . . ?
C5 C1 C2 Er1 67.6(8) . . . . ?
C5 C1 C2 C3 -0.8(13) . . . . ?
C6 C7 C8 Er1 -67.0(7) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C6 C10 Er1 69.0(6) . . . . ?
C7 C6 C10 C9 1.4(10) . . . . ?
C7 C8 C9 Er1 -67.3(6) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C8 C9 C10 Er1 -68.2(6) . . . . ?
C8 C9 C10 C6 -1.1(10) . . . . ?
C10 C6 C7 Er1 -68.6(6) . . . . ?
C10 C6 C7 C8 -1.1(10) . . . . ?
C11 C12 C13 C14 178.1(8) . . . . ?
C11 C12 C21 C20 -177.7(7) . . . . ?
C11 C12 C21 C22 1.3(11) . . . . ?
C12 C11 C24 C23 -1.3(13) . . . . ?
C12 C13 C14 C15 -177.0(7) . . . . ?
C12 C13 C14 C19 0.1(12) . . . . ?
C12 C21 C22 C23 0.1(12) . . . . ?
C13 C12 C21 C20 3.6(11) . . . . ?
C13 C12 C21 C22 -177.5(7) . . . . ?
C13 C14 C15 C16 177.6(8) . . . . ?
C13 C14 C15 C27 -2.5(12) . . . . ?
C13 C14 C19 C18 -178.5(8) . . . . ?
C13 C14 C19 C20 2.7(11) . . . . ?
C14 C15 C16 C17 0.6(14) . . . . ?
C14 C19 C20 C21 -2.3(12) . . . . ?
C15 C14 C19 C18 -1.3(11) . . . . ?
C15 C14 C19 C20 179.9(7) . . . . ?
C15 C16 C17 C18 -0.9(15) . . . . ?
C16 C17 C18 C19 0.1(14) . . . . ?
C17 C18 C19 C14 1.0(13) . . . . ?
C17 C18 C19 C20 179.8(8) . . . . ?
C18 C19 C20 C21 178.9(8) . . . . ?
C19 C14 C15 C16 0.5(12) . . . . ?
C19 C14 C15 C27 -179.6(7) . . . . ?
C19 C20 C21 C12 -0.8(12) . . . . ?
C19 C20 C21 C22 -179.7(7) . . . . ?
C20 C21 C22 C23 179.0(9) . . . . ?
C21 C12 C13 C14 -3.3(11) . . . . ?
C21 C22 C23 C24 -2.0(14) . . . . ?
C22 C23 C24 C11 2.7(14) . . . . ?
C24 C11 C12 C13 178.0(8) . . . . ?
C24 C11 C12 C21 -0.7(12) . . . . ?
C25 C11 C12 C13 -2.2(12) . . . . ?
C25 C11 C12 C21 179.1(7) . . . . ?
C25 C11 C24 C23 179.0(8) . . . . ?
C27 C15 C16 C17 -179.3(8) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 1 -2 0.0230 -2.9951 1.0120 -2.0046 0.0029 0.2209 0.0177
3 -1 2 0.0230 2.9951 -1.0120 2.0046 -0.0029 -0.2209 -0.0177
5 18 -7 0.0228 5.2932 18.4222 -6.9137 -0.3505 0.0106 0.9365
1 -19 -8 0.0308 0.5959 -18.9397 -8.0707 0.9007 -0.0237 -0.4338
-7 5 20 0.0264 -7.1164 5.2638 19.7169 -0.8724 0.0213 -0.4884

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
####################################################################### 
# 
# 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_compound9
_database_code_depnum_ccdc_archive 'CCDC 1532079'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2017-02-10
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Er2'
_chemical_formula_sum            'C36 H30 Er2'
_chemical_formula_weight         797.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Er2'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5566(2)
_cell_length_b                   10.23247(17)
_cell_length_c                   16.1690(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.462(2)
_cell_angle_gamma                90
_cell_volume                     1392.15(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14266
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.9610
_cell_measurement_theta_min      2.3630
_exptl_absorpt_coefficient_mu    6.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.4332
_exptl_crystal_size_mid          0.2234
_exptl_crystal_size_min          0.1738
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   96.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270    0.0000  150.0000 142

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   47.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -38.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   94.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   94.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   93.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   57.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   93.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270   57.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   66.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270  -99.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  -46.00   87.00   1.0000    2.5400
omega____ theta____ kappa____ phi______ frames
    -       25.0270    0.0000    0.0000 133
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0715466000
_diffrn_orient_matrix_UB_12      0.0103485000
_diffrn_orient_matrix_UB_13      -0.0291442000
_diffrn_orient_matrix_UB_21      0.0432253000
_diffrn_orient_matrix_UB_22      0.0327003000
_diffrn_orient_matrix_UB_23      -0.0273381000
_diffrn_orient_matrix_UB_31      0.0110530000
_diffrn_orient_matrix_UB_32      -0.0602092000
_diffrn_orient_matrix_UB_33      -0.0198466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3650
_reflns_number_total             4046
_reflns_odcompleteness_completeness 99.97
_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.
 
 _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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.088
_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)+(0.0212P)²+1.6539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0527
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Er1 Er 0.52884(2) 0.33787(2) 0.45557(2) 0.01776(4) Uani 1 1 d . . . . .
C1 C 0.3853(4) 0.1587(3) 0.3531(2) 0.0318(7) Uani 1 1 d . . . . .
H1 H 0.431179 0.076051 0.355620 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4177(4) 0.2624(3) 0.30191(18) 0.0311(7) Uani 1 1 d . . . . .
H2 H 0.489185 0.260742 0.264926 0.037 Uiso 1 1 calc R . . . .
C3 C 0.3234(4) 0.3685(3) 0.31637(19) 0.0331(7) Uani 1 1 d . . . . .
H3 H 0.320370 0.449869 0.290485 0.040 Uiso 1 1 calc R . . . .
C4 C 0.2336(4) 0.3299(3) 0.3774(2) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.161211 0.381638 0.399044 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2724(4) 0.2012(3) 0.39948(19) 0.0308(7) Uani 1 1 d . . . . .
H5 H 0.230359 0.151775 0.438472 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7364(4) 0.1488(3) 0.4812(2) 0.0323(7) Uani 1 1 d . . . . .
H6 H 0.704457 0.067054 0.459309 0.039 Uiso 1 1 calc R . . . .
C7 C 0.8054(4) 0.2480(3) 0.4399(2) 0.0292(6) Uani 1 1 d . . . . .
H7 H 0.826264 0.244093 0.385487 0.035 Uiso 1 1 calc R . . . .
C8 C 0.8373(4) 0.3538(3) 0.4953(2) 0.0322(7) Uani 1 1 d . . . . .
H8 H 0.883890 0.432472 0.484213 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7866(4) 0.3205(3) 0.5707(2) 0.0344(8) Uani 1 1 d . . . . .
H9 H 0.793910 0.373385 0.618043 0.041 Uiso 1 1 calc R . . . .
C10 C 0.7239(4) 0.1954(4) 0.5622(2) 0.0340(7) Uani 1 1 d . . . . .
H10 H 0.681064 0.149889 0.602581 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5807(3) 0.5664(2) 0.42526(15) 0.0147(4) Uani 1 1 d . . . . .
C12 C 0.6292(3) 0.6655(3) 0.39710(17) 0.0211(5) Uani 1 1 d . . . . .
C13 C 0.6884(4) 0.7796(3) 0.35974(17) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.5931(4) 0.8406(3) 0.29138(18) 0.0255(6) Uani 1 1 d . . . . .
H14 H 0.491343 0.809057 0.271245 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6486(4) 0.9470(3) 0.25368(18) 0.0319(7) Uani 1 1 d . . . . .
H15 H 0.584477 0.987364 0.208213 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7999(5) 0.9941(3) 0.28345(19) 0.0346(7) Uani 1 1 d . . . . .
H16 H 0.837324 1.066188 0.257910 0.041 Uiso 1 1 calc R . . . .
C17 C 0.8962(4) 0.9342(3) 0.3514(2) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.998018 0.965692 0.371312 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8392(4) 0.8273(3) 0.38898(19) 0.0231(6) Uani 1 1 d . . . . .
H18 H 0.903255 0.787134 0.434515 0.028 Uiso 1 1 calc R . . . .


_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
Er1 Er1 3.6844(2) 3_666 ?
Er1 C1 2.622(3) . ?
Er1 C2 2.611(3) . ?
Er1 C3 2.611(3) . ?
Er1 C4 2.613(3) . ?
Er1 C5 2.621(3) . ?
Er1 C6 2.608(3) . ?
Er1 C7 2.594(3) . ?
Er1 C8 2.606(3) . ?
Er1 C9 2.621(3) . ?
Er1 C10 2.615(3) . ?
Er1 C11 2.492(2) 3_666 ?
Er1 C11 2.447(2) . ?
Er1 C12 2.945(3) 3_666 ?
C1 H1 0.9300 . ?
C1 C2 1.403(4) . ?
C1 C5 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.403(5) . ?
C6 C10 1.415(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.408(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9300 . ?
C11 Er1 2.492(2) 3_666 ?
C11 C12 1.215(4) . ?
C12 Er1 2.945(3) 3_666 ?
C12 C13 1.448(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.381(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?

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
C1 Er1 Er1 142.71(8) . 3_666 ?
C1 Er1 C12 105.78(9) . 3_666 ?
C2 Er1 Er1 125.88(8) . 3_666 ?
C2 Er1 C1 31.11(10) . . ?
C2 Er1 C3 31.05(11) . . ?
C2 Er1 C4 51.49(11) . . ?
C2 Er1 C5 51.35(10) . . ?
C2 Er1 C9 140.35(11) . . ?
C2 Er1 C10 122.74(11) . . ?
C2 Er1 C12 128.67(9) . 3_666 ?
C3 Er1 Er1 96.38(8) . 3_666 ?
C3 Er1 C1 51.28(11) . . ?
C3 Er1 C4 31.39(11) . . ?
C3 Er1 C5 51.36(11) . . ?
C3 Er1 C9 165.54(12) . . ?
C3 Er1 C10 152.17(11) . . ?
C3 Er1 C12 111.26(10) . 3_666 ?
C4 Er1 Er1 91.75(7) . 3_666 ?
C4 Er1 C1 51.09(11) . . ?
C4 Er1 C5 30.78(11) . . ?
C4 Er1 C9 163.02(12) . . ?
C4 Er1 C10 138.31(12) . . ?
C4 Er1 C12 81.09(10) . 3_666 ?
C5 Er1 Er1 116.90(8) . 3_666 ?
C5 Er1 C1 30.88(11) . . ?
C5 Er1 C12 78.18(9) . 3_666 ?
C6 Er1 Er1 137.87(8) . 3_666 ?
C6 Er1 C1 78.99(12) . . ?
C6 Er1 C2 92.96(11) . . ?
C6 Er1 C3 123.96(11) . . ?
C6 Er1 C4 128.65(11) . . ?
C6 Er1 C5 99.34(11) . . ?
C6 Er1 C9 51.39(11) . . ?
C6 Er1 C10 31.44(10) . . ?
C6 Er1 C12 105.19(9) . 3_666 ?
C7 Er1 Er1 123.14(8) . 3_666 ?
C7 Er1 C1 91.21(11) . . ?
C7 Er1 C2 89.04(11) . . ?
C7 Er1 C3 116.21(11) . . ?
C7 Er1 C4 139.54(11) . . ?
C7 Er1 C5 119.88(11) . . ?
C7 Er1 C6 31.29(10) . . ?
C7 Er1 C8 31.25(10) . . ?
C7 Er1 C9 51.71(11) . . ?
C7 Er1 C10 51.84(10) . . ?
C7 Er1 C12 129.48(9) . 3_666 ?
C8 Er1 Er1 92.80(7) . 3_666 ?
C8 Er1 C1 122.46(11) . . ?
C8 Er1 C2 115.52(11) . . ?
C8 Er1 C3 134.28(12) . . ?
C8 Er1 C4 165.55(12) . . ?
C8 Er1 C5 149.94(11) . . ?
C8 Er1 C6 51.48(11) . . ?
C8 Er1 C9 31.26(11) . . ?
C8 Er1 C10 51.37(11) . . ?
C8 Er1 C12 113.24(10) . 3_666 ?
C9 Er1 Er1 86.50(7) . 3_666 ?
C9 Er1 C1 129.69(11) . . ?
C9 Er1 C5 138.87(11) . . ?
C9 Er1 C12 82.85(10) . 3_666 ?
C10 Er1 Er1 111.09(8) . 3_666 ?
C10 Er1 C1 101.32(12) . . ?
C10 Er1 C5 108.94(12) . . ?
C10 Er1 C9 30.69(11) . . ?
C10 Er1 C12 78.01(9) . 3_666 ?
C11 Er1 Er1 42.21(6) . 3_666 ?
C11 Er1 Er1 41.28(6) 3_666 3_666 ?
C11 Er1 C1 124.39(10) 3_666 . ?
C11 Er1 C1 128.52(9) . . ?
C11 Er1 C2 136.81(10) 3_666 . ?
C11 Er1 C2 98.06(9) . . ?
C11 Er1 C3 80.26(9) . . ?
C11 Er1 C3 109.30(10) 3_666 . ?
C11 Er1 C4 97.33(10) . . ?
C11 Er1 C4 85.39(10) 3_666 . ?
C11 Er1 C5 93.92(9) 3_666 . ?
C11 Er1 C5 127.72(10) . . ?
C11 Er1 C6 126.71(10) . . ?
C11 Er1 C6 120.64(10) 3_666 . ?
C11 Er1 C7 133.87(9) 3_666 . ?
C11 Er1 C7 96.74(9) . . ?
C11 Er1 C8 77.11(9) . . ?
C11 Er1 C8 106.94(10) 3_666 . ?
C11 Er1 C9 82.16(10) 3_666 . ?
C11 Er1 C9 92.70(10) . . ?
C11 Er1 C10 123.21(11) . . ?
C11 Er1 C10 89.67(9) 3_666 . ?
C11 Er1 C11 83.50(8) . 3_666 ?
C11 Er1 C12 24.01(8) 3_666 3_666 ?
C11 Er1 C12 107.46(8) . 3_666 ?
C12 Er1 Er1 65.26(5) 3_666 3_666 ?
Er1 C1 H1 117.5 . . ?
C2 C1 Er1 73.99(16) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Er1 74.51(17) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.1(3) . . ?
Er1 C2 H2 116.7 . . ?
C1 C2 Er1 74.90(17) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 Er1 74.48(17) . . ?
C3 C2 C1 107.9(3) . . ?
C3 C2 H2 126.1 . . ?
Er1 C3 H3 117.1 . . ?
C2 C3 Er1 74.47(18) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.7(3) . . ?
C4 C3 Er1 74.37(17) . . ?
C4 C3 H3 126.2 . . ?
Er1 C4 H4 116.9 . . ?
C3 C4 Er1 74.24(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Er1 74.95(18) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
Er1 C5 H5 117.3 . . ?
C1 C5 Er1 74.60(18) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Er1 74.27(18) . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 H5 125.9 . . ?
Er1 C6 H6 117.6 . . ?
C7 C6 Er1 73.82(18) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C10 107.8(3) . . ?
C10 C6 Er1 74.56(18) . . ?
C10 C6 H6 126.1 . . ?
Er1 C7 H7 116.3 . . ?
C6 C7 Er1 74.89(18) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 Er1 74.84(18) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 H7 126.1 . . ?
Er1 C8 H8 117.2 . . ?
C7 C8 Er1 73.91(18) . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.2(3) . . ?
C9 C8 Er1 74.97(19) . . ?
C9 C8 H8 125.9 . . ?
Er1 C9 H9 117.9 . . ?
C8 C9 Er1 73.77(18) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Er1 74.40(19) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 H9 125.9 . . ?
Er1 C10 H10 117.2 . . ?
C6 C10 Er1 74.00(18) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Er1 74.90(18) . . ?
C9 C10 C6 108.1(3) . . ?
C9 C10 H10 126.0 . . ?
Er1 C11 Er1 96.50(8) . 3_666 ?
C12 C11 Er1 99.42(18) . 3_666 ?
C12 C11 Er1 163.7(2) . . ?
C11 C12 Er1 56.57(16) . 3_666 ?
C11 C12 C13 176.9(3) . . ?
C13 C12 Er1 126.44(18) . 3_666 ?
C14 C13 C12 119.5(3) . . ?
C18 C13 C12 121.2(3) . . ?
C18 C13 C14 119.2(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?

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
Er1 C1 C2 C3 -67.8(2) . . . . ?
Er1 C1 C5 C4 67.2(2) . . . . ?
Er1 C2 C3 C4 -67.5(2) . . . . ?
Er1 C3 C4 C5 -67.9(2) . . . . ?
Er1 C4 C5 C1 -67.4(2) . . . . ?
Er1 C6 C7 C8 68.2(2) . . . . ?
Er1 C6 C10 C9 -67.7(2) . . . . ?
Er1 C7 C8 C9 67.8(2) . . . . ?
Er1 C8 C9 C10 67.0(2) . . . . ?
Er1 C9 C10 C6 67.1(2) . . . . ?
Er1 C11 C12 Er1 -167.0(8) . . . 3_666 ?
Er1 C12 C13 C14 -95.3(3) 3_666 . . . ?
Er1 C12 C13 C18 86.4(3) 3_666 . . . ?
C1 C2 C3 Er1 68.0(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C5 Er1 -66.9(2) . . . . ?
C2 C1 C5 C4 0.3(4) . . . . ?
C2 C3 C4 Er1 67.6(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 Er1 67.5(2) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
C5 C1 C2 Er1 67.3(2) . . . . ?
C5 C1 C2 C3 -0.5(4) . . . . ?
C6 C7 C8 Er1 -68.3(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C6 C10 Er1 66.9(2) . . . . ?
C7 C6 C10 C9 -0.9(4) . . . . ?
C7 C8 C9 Er1 -67.0(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 Er1 -66.6(2) . . . . ?
C8 C9 C10 C6 0.5(4) . . . . ?
C10 C6 C7 Er1 -67.4(2) . . . . ?
C10 C6 C7 C8 0.8(4) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
C12 C13 C18 C17 178.2(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C13 C18 C17 -0.1(4) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 -5 4 0.1200 0.9941 -4.9872 3.9858 -0.2389 -0.2291 0.2322
-1 5 -4 0.1200 -0.9941 4.9872 -3.9858 0.2389 0.2291 -0.2322
-1 5 4 0.0869 -0.9988 4.9873 3.9903 0.0068 0.0108 -0.3905
1 -5 -4 0.0869 0.9988 -4.9873 -3.9903 -0.0068 -0.0108 0.3905
5 0 -3 0.0923 4.9901 0.0003 -2.9810 -0.2701 0.2972 0.1143
-5 0 3 0.0923 -4.9901 -0.0003 2.9810 0.2701 -0.2972 -0.1143
4 -3 -5 0.0905 3.9929 -2.9921 -4.9795 -0.1715 0.2109 0.3231
-4 3 5 0.0905 -3.9929 2.9921 4.9795 0.1715 -0.2109 -0.3231
3 5 2 0.1209 2.9930 4.9876 2.0043 -0.2209 0.2377 -0.3070
-3 -5 -2 0.1209 -2.9930 -4.9876 -2.0043 0.2209 -0.2377 0.3070
-2 -2 5 0.1247 -1.9988 -1.9951 4.9793 -0.0228 -0.2878 -0.0008
2 2 -5 0.1247 1.9988 1.9951 -4.9793 0.0228 0.2878 0.0008
-2 -5 2 0.1119 -1.9977 -4.9875 1.9857 0.0334 -0.3037 0.2388
2 5 -2 0.1119 1.9977 4.9875 -1.9857 -0.0334 0.3037 -0.2388

_olex2_date_sample_data_collection 2014-12-05
_olex2_date_sample_submission    1416870000
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2016/4
_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.
;
####################################################################### 
# 
# 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_compound11
_database_code_depnum_ccdc_archive 'CCDC 1532081'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2015-02-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H38 Ho2, 2(C6 H6)'
_chemical_formula_sum            'C68 H50 Ho2'
_chemical_formula_weight         1196.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H50 Ho2'
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'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.59946(11)
_cell_length_b                   14.44030(17)
_cell_length_c                   15.36988(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.7876(8)
_cell_angle_gamma                90
_cell_volume                     2556.41(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    79548
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.2320
_cell_measurement_theta_min      2.8730
_exptl_absorpt_coefficient_mu    5.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2755
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.0865
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0064
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            147476
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.997
_diffrn_reflns_theta_min         4.215
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -30.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  120.0000 121

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000   60.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega  -39.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -60.0000 131

#__ type_ start__ end____ width___ exp.time_
  5 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000 -180.0000 131

#__ type_ start__ end____ width___ exp.time_
  6 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000  -90.0000 131

#__ type_ start__ end____ width___ exp.time_
  7 omega  -96.00   -2.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  125.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000  -60.0000 131

#__ type_ start__ end____ width___ exp.time_
  9 omega  -96.00   -2.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  125.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000    0.0000 131

#__ type_ start__ end____ width___ exp.time_
 11 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000   60.0000 131

#__ type_ start__ end____ width___ exp.time_
 12 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000 -150.0000 131

#__ type_ start__ end____ width___ exp.time_
 13 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000  120.0000 131

#__ type_ start__ end____ width___ exp.time_
 14 omega   19.00   45.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   82.0000   91.5094 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   23.00  122.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000 -125.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  143.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   19.00   45.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   82.0000   15.6094 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   94.00  143.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 19 omega   19.00   46.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   81.0000  -92.7748 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   20.00   47.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   79.0000 -118.4434 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   94.00  143.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 22 omega   19.00   46.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   81.0000   43.5675 27

#__ type_ start__ end____ width___ exp.time_
 23 omega   20.00   46.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   80.0000  129.5388 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   27.00  163.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -91.0000  -60.0000 136

#__ type_ start__ end____ width___ exp.time_
 25 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   69.0000  -87.1690 97

#__ type_ start__ end____ width___ exp.time_
 26 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 27 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   64.0000  124.5415 96

#__ type_ start__ end____ width___ exp.time_
 28 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   65.0000  105.3914 97

#__ type_ start__ end____ width___ exp.time_
 29 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 30 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
 31 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 32 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 33 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
 34 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   47.0000   27.9859 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000   90.0000 96

#__ type_ start__ end____ width___ exp.time_
 36 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000  -90.0000 83

#__ type_ start__ end____ width___ exp.time_
 37 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
 38 omega   34.00  156.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -63.0000   90.0000 122

#__ type_ start__ end____ width___ exp.time_
 39 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   73.0000   46.9885 98

#__ type_ start__ end____ width___ exp.time_
 40 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   75.0000  175.0432 98

#__ type_ start__ end____ width___ exp.time_
 41 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
 42 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 43 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 44 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
 45 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   76.0000    1.0053 98

#__ type_ start__ end____ width___ exp.time_
 46 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 47 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   73.0000  -22.0054 98

#__ type_ start__ end____ width___ exp.time_
 48 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000  -60.0000 83

#__ type_ start__ end____ width___ exp.time_
 49 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 50 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 51 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 52 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
 53 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   57.0000  -17.0115 96

#__ type_ start__ end____ width___ exp.time_
 54 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 55 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   69.0000  169.9417 97

#__ type_ start__ end____ width___ exp.time_
 56 omega   35.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000  -50.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
 57 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   68.0000  -98.3069 97

#__ type_ start__ end____ width___ exp.time_
 58 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   74.0000  143.2037 98

#__ type_ start__ end____ width___ exp.time_
 59 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
 60 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 61 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   75.0000  127.1049 98

#__ type_ start__ end____ width___ exp.time_
 62 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
 63 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   74.0000 -154.9863 98

#__ type_ start__ end____ width___ exp.time_
 64 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   64.0000   96.8399 96

#__ type_ start__ end____ width___ exp.time_
 65 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -150.0000 192

#__ type_ start__ end____ width___ exp.time_
 66 omega  -92.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  150.0000 131

#__ type_ start__ end____ width___ exp.time_
 67 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -180.0000 192

#__ type_ start__ end____ width___ exp.time_
 68 omega    1.00   47.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 69 omega  -37.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -60.0000 121

#__ type_ start__ end____ width___ exp.time_
 70 omega  -37.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 121

#__ type_ start__ end____ width___ exp.time_
 71 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000   90.0000 131

#__ type_ start__ end____ width___ exp.time_
 72 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000 -120.0000 131

#__ type_ start__ end____ width___ exp.time_
 73 omega -151.00  -20.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -77.0000  150.0000 131

#__ type_ start__ end____ width___ exp.time_
 74 omega -144.00  -23.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -57.0000   30.0000 121

#__ type_ start__ end____ width___ exp.time_
 75 omega -144.00  -23.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -57.0000  -30.0000 121

#__ type_ start__ end____ width___ exp.time_
 76 omega -146.00  -22.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -66.0000  138.0209 124

#__ type_ start__ end____ width___ exp.time_
 77 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
 78 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000   60.0000 121

#__ type_ start__ end____ width___ exp.time_
 79 omega   20.00  151.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   77.0000  120.0000 131

#__ type_ start__ end____ width___ exp.time_
 80 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000 -150.0000 121

#__ type_ start__ end____ width___ exp.time_
 81 omega   20.00  151.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   77.0000  -60.0000 131

#__ type_ start__ end____ width___ exp.time_
 82 omega   20.00  151.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   77.0000  150.0000 131

#__ type_ start__ end____ width___ exp.time_
 83 omega   94.00  143.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000  125.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
 84 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000  -60.0000 121

#__ type_ start__ end____ width___ exp.time_
 85 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
 86 omega   20.00  151.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   77.0000   90.0000 131

#__ type_ start__ end____ width___ exp.time_
 87 omega   20.00  151.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   77.0000  -30.0000 131

#__ type_ start__ end____ width___ exp.time_
 88 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000   30.0000 121

#__ type_ start__ end____ width___ exp.time_
 89 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 90 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 91 omega   64.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   25.0000 -180.0000 114

#__ type_ start__ end____ width___ exp.time_
 92 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   37.0000   86.9650 96

#__ type_ start__ end____ width___ exp.time_
 93 omega   64.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   25.0000   60.0000 114

#__ type_ start__ end____ width___ exp.time_
 94 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 95 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   45.0000  -90.4856 95

#__ type_ start__ end____ width___ exp.time_
 96 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   46.0000  -28.1425 95

#__ type_ start__ end____ width___ exp.time_
 97 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   67.0000  143.4910 97

#__ type_ start__ end____ width___ exp.time_
 98 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 99 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   38.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
100 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   46.0000   87.1332 95

#__ type_ start__ end____ width___ exp.time_
101 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   38.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
102 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
103 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
104 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
105 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
106 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
107 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
108 omega   33.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000 -111.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
109 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000  120.0000 98

#__ type_ start__ end____ width___ exp.time_
110 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
111 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
112 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   49.0000 -136.7248 95

#__ type_ start__ end____ width___ exp.time_
113 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
114 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   62.0000 -116.1305 96

#__ type_ start__ end____ width___ exp.time_
115 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
116 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   38.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
117 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   38.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
118 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   38.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
119 omega   83.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   50.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
120 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   77.0000   14.2091 98

#__ type_ start__ end____ width___ exp.time_
121 omega   64.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   25.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
122 omega   64.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   25.0000    0.0000 114

#__ type_ start__ end____ width___ exp.time_
123 omega   81.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   70.0000  -34.1065 97

#__ type_ start__ end____ width___ exp.time_
124 omega   82.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      119.0000   63.0000 -180.0000 96

#__ type_ start__ end____ width___ exp.time_
125 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -30.0000 192

#__ type_ start__ end____ width___ exp.time_
126 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000    0.0000 192

#__ type_ start__ end____ width___ exp.time_
127 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000 -120.0000 192

#__ type_ start__ end____ width___ exp.time_
128 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -90.0000 192

#__ type_ start__ end____ width___ exp.time_
129 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000   30.0000 192

#__ type_ start__ end____ width___ exp.time_
130 omega  -96.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000    0.0000  -60.0000 192

#__ type_ start__ end____ width___ exp.time_
131 omega -144.00  -23.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -57.0000  -60.0000 121

#__ type_ start__ end____ width___ exp.time_
132 omega -144.00  -23.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -      -59.5000  -57.0000 -180.0000 121

#__ type_ start__ end____ width___ exp.time_
133 omega   23.00  144.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   57.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
134 omega   22.00  129.00   1.0000    4.4850
omega____ theta____ kappa____ phi______ frames
    -       59.5000   63.0000  -96.2259 107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0754642000
_diffrn_orient_matrix_UB_12      0.0455946000
_diffrn_orient_matrix_UB_13      0.0776577000
_diffrn_orient_matrix_UB_21      0.0343953000
_diffrn_orient_matrix_UB_22      0.0771939000
_diffrn_orient_matrix_UB_23      -0.0611359000
_diffrn_orient_matrix_UB_31      -0.1048452000
_diffrn_orient_matrix_UB_32      0.0577521000
_diffrn_orient_matrix_UB_33      0.0208505000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4853
_reflns_number_total             5012
_reflns_odcompleteness_completeness 99.94
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00068(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.129
_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)+(0.0419P)²+6.3704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1184
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ho1 Ho -0.04860(2) 0.94446(3) 0.39219(2) 0.04944(15) Uani 1 1 d . . . . .
C1A C -0.1074(3) 1.0398(9) 0.2492(6) 0.0744(11) Uani 0.73(4) 1 d G . P A 1
H1A H -0.1863 1.0497 0.2332 0.089 Uiso 0.73(4) 1 calc R U P A 1
C2A C -0.0422(13) 0.9631(5) 0.2240(5) 0.0744(11) Uani 0.73(4) 1 d G . P A 1
H2A H -0.0708 0.9141 0.1886 0.089 Uiso 0.73(4) 1 calc R U P A 1
C3A C 0.0745(10) 0.9745(9) 0.2624(7) 0.0744(11) Uani 0.73(4) 1 d G . P A 1
H3A H 0.1356 0.9342 0.2565 0.089 Uiso 0.73(4) 1 calc R U P A 1
C4A C 0.0813(6) 1.0582(10) 0.3113(6) 0.0744(11) Uani 0.73(4) 1 d G . P A 1
H4A H 0.1477 1.0823 0.3430 0.089 Uiso 0.73(4) 1 calc R U P A 1
C5A C -0.0311(11) 1.0985(5) 0.3031(5) 0.0744(11) Uani 0.73(4) 1 d G . P A 1
H5A H -0.0513 1.1537 0.3286 0.089 Uiso 0.73(4) 1 calc R U P A 1
C1B C -0.1044(12) 1.057(2) 0.2586(17) 0.0744(11) Uani 0.27(4) 1 d G . P A 2
H1B H -0.1777 1.0842 0.2523 0.089 Uiso 0.27(4) 1 calc R U P A 2
C2B C -0.075(3) 0.9708(17) 0.2228(12) 0.0744(11) Uani 0.27(4) 1 d G . P A 2
H2B H -0.1256 0.9314 0.1890 0.089 Uiso 0.27(4) 1 calc R U P A 2
C3B C 0.045(3) 0.9551(19) 0.2478(18) 0.0744(11) Uani 0.27(4) 1 d G . P A 2
H3B H 0.0872 0.9037 0.2332 0.089 Uiso 0.27(4) 1 calc R U P A 2
C4B C 0.0901(10) 1.032(3) 0.2989(18) 0.0744(11) Uani 0.27(4) 1 d G . P A 2
H4B H 0.1666 1.0393 0.3237 0.089 Uiso 0.27(4) 1 calc R U P A 2
C5B C -0.002(3) 1.0948(14) 0.3056(13) 0.0744(11) Uani 0.27(4) 1 d G . P A 2
H5B H 0.0029 1.1509 0.3355 0.089 Uiso 0.27(4) 1 calc R U P A 2
C6A C -0.2321(5) 0.8407(6) 0.3455(4) 0.0715(9) Uani 0.75(2) 1 d G . P A 1
H6A H -0.2880 0.8651 0.3035 0.086 Uiso 0.75(2) 1 calc R U P A 1
C7A C -0.1356(6) 0.7856(6) 0.3289(4) 0.0715(9) Uani 0.75(2) 1 d G . P A 1
H7A H -0.1174 0.7676 0.2741 0.086 Uiso 0.75(2) 1 calc R U P A 1
C8A C -0.0720(4) 0.7627(5) 0.4108(6) 0.0715(9) Uani 0.75(2) 1 d G . P A 1
H8A H -0.0048 0.7272 0.4189 0.086 Uiso 0.75(2) 1 calc R U P A 1
C9A C -0.1291(8) 0.8037(7) 0.4780(3) 0.0715(9) Uani 0.75(2) 1 d G . P A 1
H9A H -0.1058 0.7997 0.5378 0.086 Uiso 0.75(2) 1 calc R U P A 1
C10A C -0.2280(6) 0.8519(6) 0.4376(5) 0.0715(9) Uani 0.75(2) 1 d G . P A 1
H10A H -0.2809 0.8849 0.4665 0.086 Uiso 0.75(2) 1 calc R U P A 1
C6B C -0.2176(17) 0.8379(18) 0.3331(8) 0.0715(9) Uani 0.25(2) 1 d G . P A 2
H6B H -0.2574 0.8524 0.2787 0.086 Uiso 0.25(2) 1 calc R U P A 2
C7B C -0.1166(17) 0.7820(17) 0.3483(14) 0.0715(9) Uani 0.25(2) 1 d G . P A 2
H7B H -0.0785 0.7534 0.3055 0.086 Uiso 0.25(2) 1 calc R U P A 2
C8B C -0.0838(16) 0.7773(17) 0.4401(17) 0.0715(9) Uani 0.25(2) 1 d G . P A 2
H8B H -0.0205 0.7452 0.4682 0.086 Uiso 0.25(2) 1 calc R U P A 2
C9B C -0.165(2) 0.830(2) 0.4817(7) 0.0715(9) Uani 0.25(2) 1 d G . P A 2
H9B H -0.1635 0.8392 0.5418 0.086 Uiso 0.25(2) 1 calc R U P A 2
C10B C -0.2473(15) 0.8679(17) 0.4156(15) 0.0715(9) Uani 0.25(2) 1 d G . P A 2
H10B H -0.3099 0.9054 0.4247 0.086 Uiso 0.25(2) 1 calc R U P A 2
C11 C 0.2875(4) 0.8529(5) 0.4383(3) 0.0719(16) Uani 1 1 d . . . . .
C12 C 0.3005(4) 0.7548(5) 0.4507(3) 0.0666(14) Uani 1 1 d . . . . .
C13 C 0.2294(4) 0.7041(5) 0.5003(3) 0.0676(15) Uani 1 1 d . . . . .
H13 H 0.1730 0.7345 0.5278 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2416(4) 0.6090(5) 0.5090(3) 0.0692(15) Uani 1 1 d . . . . .
C15 C 0.1654(5) 0.5547(5) 0.5571(3) 0.0720(16) Uani 1 1 d . . . . .
C16 C 0.1779(5) 0.4608(5) 0.5605(4) 0.0817(18) Uani 1 1 d . . . . .
H16 H 0.1279 0.4259 0.5904 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2652(5) 0.4148(6) 0.5195(4) 0.0870(19) Uani 1 1 d . . . . .
H17 H 0.2729 0.3508 0.5238 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3380(5) 0.4646(6) 0.4738(4) 0.0842(19) Uani 1 1 d . . . . .
H18 H 0.3947 0.4341 0.4467 0.101 Uiso 1 1 calc R U . . .
C19 C 0.3282(4) 0.5620(5) 0.4671(3) 0.0713(16) Uani 1 1 d . . . . .
C20 C 0.4025(4) 0.6132(6) 0.4203(3) 0.0804(19) Uani 1 1 d . . . . .
H20 H 0.4604 0.5829 0.3945 0.097 Uiso 1 1 calc R U . . .
C21 C 0.3910(4) 0.7099(5) 0.4117(3) 0.0745(17) Uani 1 1 d . . . . .
C22 C 0.4677(5) 0.7610(6) 0.3649(3) 0.0819(19) Uani 1 1 d . . . . .
H22 H 0.5273 0.7313 0.3404 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4528(5) 0.8546(6) 0.3564(4) 0.087(2) Uani 1 1 d . . . . .
H23 H 0.5039 0.8884 0.3265 0.104 Uiso 1 1 calc R U . . .
C24 C 0.3626(4) 0.9009(6) 0.3915(3) 0.0806(18) Uani 1 1 d . . . . .
H24 H 0.3533 0.9643 0.3831 0.097 Uiso 1 1 calc R U . . .
C25 C 0.1955(4) 0.9022(5) 0.4758(3) 0.0727(15) Uani 1 1 d . . . . .
C26 C 0.1250(3) 0.9410(4) 0.5097(3) 0.0562(12) Uani 1 1 d . . . . .
C27 C 0.0771(5) 0.5992(5) 0.5999(3) 0.0731(15) Uani 1 1 d . . . . .
C28 C 0.0031(5) 0.6361(5) 0.6340(4) 0.0850(19) Uani 1 1 d . . . . .
H28 H -0.0550 0.6650 0.6609 0.102 Uiso 1 1 calc R U . . .
C29 C 0.4459(4) 0.8858(6) 0.6436(4) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H29 H 0.3770 0.8993 0.6086 0.099 Uiso 0.727(11) 1 calc R U P B 1
C30 C 0.5245(5) 0.8238(7) 0.6141(3) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H30 H 0.5080 0.7960 0.5595 0.099 Uiso 0.727(11) 1 calc R U P B 1
C31 C 0.6276(5) 0.8036(6) 0.6663(4) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H31 H 0.6801 0.7621 0.6466 0.099 Uiso 0.727(11) 1 calc R U P B 1
C32 C 0.6521(4) 0.8452(6) 0.7479(4) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H32 H 0.7211 0.8317 0.7828 0.099 Uiso 0.727(11) 1 calc R U P B 1
C33 C 0.5736(6) 0.9072(6) 0.7773(3) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H33 H 0.5900 0.9350 0.8319 0.099 Uiso 0.727(11) 1 calc R U P B 1
C34 C 0.4705(5) 0.9274(6) 0.7252(4) 0.0826(13) Uani 0.727(11) 1 d G . P B 1
H34 H 0.4179 0.9689 0.7449 0.099 Uiso 0.727(11) 1 calc R U P B 1
C29B C 0.4458(10) 0.8496(15) 0.6634(12) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H29B H 0.3707 0.8647 0.6397 0.099 Uiso 0.273(11) 1 calc R U P B 2
C30B C 0.5028(14) 0.7754(15) 0.6300(10) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H30B H 0.4659 0.7408 0.5838 0.099 Uiso 0.273(11) 1 calc R U P B 2
C31B C 0.6151(14) 0.7528(15) 0.6655(10) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H31B H 0.6533 0.7032 0.6431 0.099 Uiso 0.273(11) 1 calc R U P B 2
C32B C 0.6703(11) 0.8045(15) 0.7346(12) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H32B H 0.7454 0.7894 0.7583 0.099 Uiso 0.273(11) 1 calc R U P B 2
C33B C 0.6133(16) 0.8788(14) 0.7680(11) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H33B H 0.6502 0.9133 0.8142 0.099 Uiso 0.273(11) 1 calc R U P B 2
C34B C 0.5010(15) 0.9013(13) 0.7325(11) 0.0826(13) Uani 0.273(11) 1 d G . P B 2
H34B H 0.4628 0.9510 0.7549 0.099 Uiso 0.273(11) 1 calc R U P B 2


_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
Ho1 Ho1 3.7341(6) 3_576 ?
Ho1 C1A 2.615(8) . ?
Ho1 C2A 2.609(7) . ?
Ho1 C3A 2.623(7) . ?
Ho1 C4A 2.637(8) . ?
Ho1 C5A 2.632(8) . ?
Ho1 C1B 2.64(2) . ?
Ho1 C2B 2.613(19) . ?
Ho1 C3B 2.590(18) . ?
Ho1 C4B 2.60(2) . ?
Ho1 C5B 2.63(2) . ?
Ho1 C6A 2.632(8) . ?
Ho1 C7A 2.645(8) . ?
Ho1 C8A 2.657(8) . ?
Ho1 C9A 2.652(7) . ?
Ho1 C10A 2.637(7) . ?
Ho1 C6B 2.57(2) . ?
Ho1 C7B 2.54(3) . ?
Ho1 C8B 2.57(2) . ?
Ho1 C9B 2.618(19) . ?
Ho1 C10B 2.62(2) . ?
Ho1 C26 2.472(5) 3_576 ?
Ho1 C26 2.542(4) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.4200 . ?
C1A C5A 1.4200 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.4200 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.4200 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.4200 . ?
C5A H5A 0.9300 . ?
C1B H1B 0.9300 . ?
C1B C2B 1.4200 . ?
C1B C5B 1.4200 . ?
C2B H2B 0.9300 . ?
C2B C3B 1.4200 . ?
C3B H3B 0.9300 . ?
C3B C4B 1.4200 . ?
C4B H4B 0.9300 . ?
C4B C5B 1.4200 . ?
C5B H5B 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.4200 . ?
C6A C10A 1.4200 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.4200 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.4200 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.4200 . ?
C10A H10A 0.9300 . ?
C6B H6B 0.9300 . ?
C6B C7B 1.4200 . ?
C6B C10B 1.4200 . ?
C7B H7B 0.9300 . ?
C7B C8B 1.4200 . ?
C8B H8B 0.9300 . ?
C8B C9B 1.4200 . ?
C9B H9B 0.9300 . ?
C9B C10B 1.4200 . ?
C10B H10B 0.9300 . ?
C11 C12 1.436(9) . ?
C11 C24 1.380(8) . ?
C11 C25 1.457(8) . ?
C12 C13 1.395(7) . ?
C12 C21 1.425(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C14 C15 1.448(8) . ?
C14 C19 1.428(7) . ?
C15 C16 1.365(9) . ?
C15 C27 1.433(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.418(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(9) . ?
C19 C20 1.397(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.407(10) . ?
C21 C22 1.416(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.164(7) . ?
C26 Ho1 2.472(5) 3_576 ?
C27 C28 1.184(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C29B H29B 0.9300 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B H30B 0.9300 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9300 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9300 . ?

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
C1A Ho1 Ho1 122.8(3) . 3_576 ?
C1A Ho1 C3A 52.04(9) . . ?
C1A Ho1 C4A 51.88(10) . . ?
C1A Ho1 C5A 31.40(9) . . ?
C1A Ho1 C6A 87.0(2) . . ?
C1A Ho1 C7A 95.6(3) . . ?
C1A Ho1 C8A 126.2(3) . . ?
C1A Ho1 C9A 138.5(2) . . ?
C1A Ho1 C10A 110.7(2) . . ?
C2A Ho1 Ho1 142.57(18) . 3_576 ?
C2A Ho1 C1A 31.55(8) . . ?
C2A Ho1 C3A 31.50(7) . . ?
C2A Ho1 C4A 51.95(9) . . ?
C2A Ho1 C5A 52.00(10) . . ?
C2A Ho1 C6A 84.6(3) . . ?
C2A Ho1 C7A 77.3(2) . . ?
C2A Ho1 C8A 102.9(3) . . ?
C2A Ho1 C9A 128.7(2) . . ?
C2A Ho1 C10A 115.5(3) . . ?
C3A Ho1 Ho1 118.0(4) . 3_576 ?
C3A Ho1 C4A 31.32(8) . . ?
C3A Ho1 C5A 51.85(10) . . ?
C3A Ho1 C6A 112.5(4) . . ?
C3A Ho1 C7A 94.7(4) . . ?
C3A Ho1 C8A 108.5(4) . . ?
C3A Ho1 C9A 139.5(4) . . ?
C3A Ho1 C10A 143.4(4) . . ?
C4A Ho1 Ho1 91.2(2) . 3_576 ?
C4A Ho1 C7A 125.5(3) . . ?
C4A Ho1 C8A 137.5(4) . . ?
C4A Ho1 C9A 165.0(4) . . ?
C5A Ho1 Ho1 93.72(16) . 3_576 ?
C5A Ho1 C4A 31.26(8) . . ?
C5A Ho1 C7A 126.2(2) . . ?
C5A Ho1 C8A 154.9(3) . . ?
C5A Ho1 C9A 163.6(3) . . ?
C5A Ho1 C10A 132.7(3) . . ?
C1B Ho1 Ho1 116.5(7) . 3_576 ?
C2B Ho1 Ho1 144.0(4) . 3_576 ?
C2B Ho1 C1B 31.4(2) . . ?
C2B Ho1 C5B 51.9(3) . . ?
C2B Ho1 C9B 127.5(6) . . ?
C2B Ho1 C10B 101.4(8) . . ?
C3B Ho1 Ho1 128.4(10) . 3_576 ?
C3B Ho1 C1B 52.1(3) . . ?
C3B Ho1 C2B 31.7(2) . . ?
C3B Ho1 C4B 31.7(2) . . ?
C3B Ho1 C5B 52.2(3) . . ?
C3B Ho1 C9B 141.5(10) . . ?
C3B Ho1 C10B 127.5(11) . . ?
C4B Ho1 Ho1 98.0(8) . 3_576 ?
C4B Ho1 C1B 52.0(3) . . ?
C4B Ho1 C2B 52.3(2) . . ?
C4B Ho1 C5B 31.5(2) . . ?
C4B Ho1 C9B 169.6(11) . . ?
C4B Ho1 C10B 153.0(7) . . ?
C5B Ho1 Ho1 92.1(3) . 3_576 ?
C5B Ho1 C1B 31.2(2) . . ?
C6A Ho1 Ho1 129.49(15) . 3_576 ?
C6A Ho1 C4A 135.6(2) . . ?
C6A Ho1 C5A 116.7(3) . . ?
C6A Ho1 C7A 31.22(9) . . ?
C6A Ho1 C8A 51.49(11) . . ?
C6A Ho1 C9A 51.54(9) . . ?
C6A Ho1 C10A 31.27(8) . . ?
C7A Ho1 Ho1 139.54(14) . 3_576 ?
C7A Ho1 C8A 31.07(9) . . ?
C7A Ho1 C9A 51.41(10) . . ?
C8A Ho1 Ho1 110.7(2) . 3_576 ?
C9A Ho1 Ho1 88.58(13) . 3_576 ?
C9A Ho1 C8A 31.02(7) . . ?
C10A Ho1 Ho1 98.49(15) . 3_576 ?
C10A Ho1 C4A 162.5(3) . . ?
C10A Ho1 C7A 51.57(11) . . ?
C10A Ho1 C8A 51.44(9) . . ?
C10A Ho1 C9A 31.15(7) . . ?
C6B Ho1 Ho1 135.1(4) . 3_576 ?
C6B Ho1 C1B 89.3(7) . . ?
C6B Ho1 C2B 75.0(6) . . ?
C6B Ho1 C3B 96.5(11) . . ?
C6B Ho1 C4B 126.2(8) . . ?
C6B Ho1 C5B 120.4(6) . . ?
C6B Ho1 C9B 52.5(3) . . ?
C6B Ho1 C10B 31.7(2) . . ?
C7B Ho1 Ho1 133.2(5) . 3_576 ?
C7B Ho1 C1B 108.8(9) . . ?
C7B Ho1 C2B 82.7(7) . . ?
C7B Ho1 C3B 88.6(9) . . ?
C7B Ho1 C4B 119.6(11) . . ?
C7B Ho1 C5B 134.6(6) . . ?
C7B Ho1 C6B 32.2(3) . . ?
C7B Ho1 C8B 32.3(3) . . ?
C7B Ho1 C9B 52.9(3) . . ?
C7B Ho1 C10B 52.9(3) . . ?
C7B Ho1 C26 111.4(5) . . ?
C8B Ho1 Ho1 101.0(6) . 3_576 ?
C8B Ho1 C1B 140.3(8) . . ?
C8B Ho1 C2B 114.7(8) . . ?
C8B Ho1 C3B 113.5(9) . . ?
C8B Ho1 C4B 137.9(11) . . ?
C8B Ho1 C5B 165.3(8) . . ?
C8B Ho1 C6B 53.1(3) . . ?
C8B Ho1 C9B 31.8(2) . . ?
C8B Ho1 C10B 52.6(3) . . ?
C9B Ho1 Ho1 85.6(3) . 3_576 ?
C9B Ho1 C1B 134.6(7) . . ?
C9B Ho1 C5B 158.7(10) . . ?
C9B Ho1 C10B 31.5(2) . . ?
C10B Ho1 Ho1 103.8(5) . 3_576 ?
C10B Ho1 C1B 103.2(7) . . ?
C10B Ho1 C5B 130.7(9) . . ?
C26 Ho1 Ho1 42.59(10) 3_576 3_576 ?
C26 Ho1 Ho1 41.14(11) . 3_576 ?
C26 Ho1 C1A 94.8(3) 3_576 . ?
C26 Ho1 C1A 135.55(19) . . ?
C26 Ho1 C2A 126.4(3) . . ?
C26 Ho1 C2A 126.1(2) 3_576 . ?
C26 Ho1 C3A 95.0(3) . . ?
C26 Ho1 C3A 128.3(3) 3_576 . ?
C26 Ho1 C4A 84.18(15) . . ?
C26 Ho1 C4A 97.9(4) 3_576 . ?
C26 Ho1 C5A 78.88(18) 3_576 . ?
C26 Ho1 C5A 106.4(3) . . ?
C26 Ho1 C1B 131.7(6) . . ?
C26 Ho1 C1B 89.4(6) 3_576 . ?
C26 Ho1 C2B 120.1(8) 3_576 . ?
C26 Ho1 C2B 134.5(7) . . ?
C26 Ho1 C3B 134.5(6) 3_576 . ?
C26 Ho1 C3B 103.4(9) . . ?
C26 Ho1 C4B 107.5(10) 3_576 . ?
C26 Ho1 C4B 84.9(4) . . ?
C26 Ho1 C5B 100.6(6) . . ?
C26 Ho1 C5B 82.3(5) 3_576 . ?
C26 Ho1 C6A 102.14(19) 3_576 . ?
C26 Ho1 C6A 136.85(16) . . ?
C26 Ho1 C7A 130.97(15) 3_576 . ?
C26 Ho1 C7A 118.7(2) . . ?
C26 Ho1 C8A 123.1(2) 3_576 . ?
C26 Ho1 C8A 89.24(18) . . ?
C26 Ho1 C9A 92.1(3) 3_576 . ?
C26 Ho1 C9A 85.86(16) . . ?
C26 Ho1 C10A 80.01(17) 3_576 . ?
C26 Ho1 C10A 112.7(2) . . ?
C26 Ho1 C6B 107.6(5) 3_576 . ?
C26 Ho1 C6B 138.3(4) . . ?
C26 Ho1 C7B 131.1(3) 3_576 . ?
C26 Ho1 C8B 111.9(7) 3_576 . ?
C26 Ho1 C8B 85.2(4) . . ?
C26 Ho1 C9B 81.7(6) 3_576 . ?
C26 Ho1 C9B 91.6(5) . . ?
C26 Ho1 C10B 122.0(6) . . ?
C26 Ho1 C10B 79.3(4) 3_576 . ?
C26 Ho1 C26 83.73(15) 3_576 . ?
Ho1 C1A H1A 117.1 . . ?
C2A C1A Ho1 74.0(3) . . ?
C2A C1A H1A 126.0 . . ?
C5A C1A Ho1 75.0(3) . . ?
C5A C1A H1A 126.0 . . ?
C5A C1A C2A 108.0 . . ?
Ho1 C2A H2A 116.8 . . ?
C1A C2A Ho1 74.5(3) . . ?
C1A C2A H2A 126.0 . . ?
C3A C2A Ho1 74.8(3) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A H2A 126.0 . . ?
Ho1 C3A H3A 117.4 . . ?
C2A C3A Ho1 73.7(3) . . ?
C2A C3A H3A 126.0 . . ?
C2A C3A C4A 108.0 . . ?
C4A C3A Ho1 74.9(3) . . ?
C4A C3A H3A 126.0 . . ?
Ho1 C4A H4A 118.0 . . ?
C3A C4A Ho1 73.8(3) . . ?
C3A C4A H4A 126.0 . . ?
C5A C4A Ho1 74.2(3) . . ?
C5A C4A C3A 108.0 . . ?
C5A C4A H4A 126.0 . . ?
Ho1 C5A H5A 117.8 . . ?
C1A C5A Ho1 73.6(3) . . ?
C1A C5A H5A 126.0 . . ?
C4A C5A Ho1 74.6(3) . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A H5A 126.0 . . ?
Ho1 C1B H1B 118.5 . . ?
C2B C1B Ho1 73.3(8) . . ?
C2B C1B H1B 126.0 . . ?
C5B C1B Ho1 74.2(8) . . ?
C5B C1B H1B 126.0 . . ?
C5B C1B C2B 108.0 . . ?
Ho1 C2B H2B 117.3 . . ?
C1B C2B Ho1 75.4(8) . . ?
C1B C2B H2B 126.0 . . ?
C3B C2B Ho1 73.3(8) . . ?
C3B C2B C1B 108.0 . . ?
C3B C2B H2B 126.0 . . ?
Ho1 C3B H3B 116.4 . . ?
C2B C3B Ho1 75.0(8) . . ?
C2B C3B H3B 126.0 . . ?
C4B C3B Ho1 74.7(8) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B H3B 126.0 . . ?
Ho1 C4B H4B 117.0 . . ?
C3B C4B Ho1 73.6(8) . . ?
C3B C4B H4B 126.0 . . ?
C3B C4B C5B 108.0 . . ?
C5B C4B Ho1 75.5(8) . . ?
C5B C4B H4B 126.0 . . ?
Ho1 C5B H5B 118.3 . . ?
C1B C5B Ho1 74.6(8) . . ?
C1B C5B C4B 108.0 . . ?
C1B C5B H5B 126.0 . . ?
C4B C5B Ho1 73.1(8) . . ?
C4B C5B H5B 126.0 . . ?
Ho1 C6A H6A 116.7 . . ?
C7A C6A Ho1 74.9(3) . . ?
C7A C6A H6A 126.0 . . ?
C7A C6A C10A 108.0 . . ?
C10A C6A Ho1 74.5(3) . . ?
C10A C6A H6A 126.0 . . ?
Ho1 C7A H7A 117.2 . . ?
C6A C7A Ho1 73.9(3) . . ?
C6A C7A H7A 126.0 . . ?
C6A C7A C8A 108.0 . . ?
C8A C7A Ho1 74.9(3) . . ?
C8A C7A H7A 126.0 . . ?
Ho1 C8A H8A 117.7 . . ?
C7A C8A Ho1 74.0(3) . . ?
C7A C8A H8A 126.0 . . ?
C9A C8A Ho1 74.3(3) . . ?
C9A C8A C7A 108.0 . . ?
C9A C8A H8A 126.0 . . ?
Ho1 C9A H9A 117.5 . . ?
C8A C9A Ho1 74.7(3) . . ?
C8A C9A H9A 126.0 . . ?
C8A C9A C10A 108.0 . . ?
C10A C9A Ho1 73.8(3) . . ?
C10A C9A H9A 126.0 . . ?
Ho1 C10A H10A 116.8 . . ?
C6A C10A Ho1 74.2(3) . . ?
C6A C10A H10A 126.0 . . ?
C9A C10A Ho1 75.0(3) . . ?
C9A C10A C6A 108.0 . . ?
C9A C10A H10A 126.0 . . ?
Ho1 C6B H6B 117.4 . . ?
C7B C6B Ho1 72.7(8) . . ?
C7B C6B H6B 126.0 . . ?
C10B C6B Ho1 76.0(8) . . ?
C10B C6B H6B 126.0 . . ?
C10B C6B C7B 108.0 . . ?
Ho1 C7B H7B 116.1 . . ?
C6B C7B Ho1 75.1(8) . . ?
C6B C7B H7B 126.0 . . ?
C8B C7B Ho1 75.0(9) . . ?
C8B C7B C6B 108.0 . . ?
C8B C7B H7B 126.0 . . ?
Ho1 C8B H8B 117.3 . . ?
C7B C8B Ho1 72.8(9) . . ?
C7B C8B H8B 126.0 . . ?
C7B C8B C9B 108.0 . . ?
C9B C8B Ho1 76.0(8) . . ?
C9B C8B H8B 126.0 . . ?
Ho1 C9B H9B 119.3 . . ?
C8B C9B Ho1 72.3(9) . . ?
C8B C9B H9B 126.0 . . ?
C8B C9B C10B 108.0 . . ?
C10B C9B Ho1 74.3(8) . . ?
C10B C9B H9B 126.0 . . ?
Ho1 C10B H10B 119.3 . . ?
C6B C10B Ho1 72.3(9) . . ?
C6B C10B C9B 108.0 . . ?
C6B C10B H10B 126.0 . . ?
C9B C10B Ho1 74.2(8) . . ?
C9B C10B H10B 126.0 . . ?
C12 C11 C25 120.0(5) . . ?
C24 C11 C12 120.1(5) . . ?
C24 C11 C25 119.9(6) . . ?
C13 C12 C11 122.1(5) . . ?
C13 C12 C21 120.3(6) . . ?
C21 C12 C11 117.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 121.6(5) . . ?
C13 C14 C19 119.8(5) . . ?
C19 C14 C15 118.5(6) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 C27 120.5(6) . . ?
C27 C15 C14 120.3(6) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(7) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 119.7(6) . . ?
C20 C19 C14 119.3(6) . . ?
C20 C19 C18 121.0(6) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C12 118.5(6) . . ?
C20 C21 C22 120.5(6) . . ?
C22 C21 C12 121.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(6) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C11 C24 C23 120.5(7) . . ?
C11 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C11 176.7(5) . . ?
Ho1 C26 Ho1 96.27(15) 3_576 . ?
C25 C26 Ho1 103.3(4) . . ?
C25 C26 Ho1 156.5(4) . 3_576 ?
C28 C27 C15 179.0(6) . . ?
C27 C28 H28 180.0 . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C34 120.0 . . ?
C34 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C30B C29B C34B 120.0 . . ?
C34B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C29B C30B C31B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?

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
Ho1 C1A C2A C3A -67.9(3) . . . . ?
Ho1 C1A C5A C4A 67.2(3) . . . . ?
Ho1 C2A C3A C4A -67.7(3) . . . . ?
Ho1 C3A C4A C5A -66.8(3) . . . . ?
Ho1 C4A C5A C1A -66.6(3) . . . . ?
Ho1 C1B C2B C3B -66.6(8) . . . . ?
Ho1 C1B C5B C4B 66.0(8) . . . . ?
Ho1 C2B C3B C4B -68.0(8) . . . . ?
Ho1 C3B C4B C5B -68.3(8) . . . . ?
Ho1 C4B C5B C1B -67.0(8) . . . . ?
Ho1 C6A C7A C8A 67.8(3) . . . . ?
Ho1 C6A C10A C9A -68.0(3) . . . . ?
Ho1 C7A C8A C9A 67.1(3) . . . . ?
Ho1 C8A C9A C10A 66.9(3) . . . . ?
Ho1 C9A C10A C6A 67.5(3) . . . . ?
Ho1 C6B C7B C8B 68.4(8) . . . . ?
Ho1 C6B C10B C9B -66.2(8) . . . . ?
Ho1 C7B C8B C9B 68.4(8) . . . . ?
Ho1 C8B C9B C10B 66.3(9) . . . . ?
Ho1 C9B C10B C6B 64.9(9) . . . . ?
C1A C2A C3A Ho1 67.7(3) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C5A Ho1 -67.2(3) . . . . ?
C2A C1A C5A C4A 0.0 . . . . ?
C2A C3A C4A Ho1 66.8(3) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A Ho1 66.6(3) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C5A C1A C2A Ho1 67.9(3) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C1B C2B C3B Ho1 68.0(8) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C5B Ho1 -66.0(8) . . . . ?
C2B C1B C5B C4B 0.0 . . . . ?
C2B C3B C4B Ho1 68.3(8) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B Ho1 67.0(8) . . . . ?
C3B C4B C5B C1B 0.0 . . . . ?
C5B C1B C2B Ho1 66.6(8) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
C6A C7A C8A Ho1 -67.1(3) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C7A C6A C10A Ho1 68.0(3) . . . . ?
C7A C6A C10A C9A 0.0 . . . . ?
C7A C8A C9A Ho1 -66.9(3) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
C8A C9A C10A Ho1 -67.5(3) . . . . ?
C8A C9A C10A C6A 0.0 . . . . ?
C10A C6A C7A Ho1 -67.8(3) . . . . ?
C10A C6A C7A C8A 0.0 . . . . ?
C6B C7B C8B Ho1 -68.4(8) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C6B C10B Ho1 66.2(8) . . . . ?
C7B C6B C10B C9B 0.0 . . . . ?
C7B C8B C9B Ho1 -66.3(9) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B Ho1 -64.9(9) . . . . ?
C8B C9B C10B C6B 0.0 . . . . ?
C10B C6B C7B Ho1 -68.4(8) . . . . ?
C10B C6B C7B C8B 0.0 . . . . ?
C11 C12 C13 C14 178.1(5) . . . . ?
C11 C12 C21 C20 -177.7(5) . . . . ?
C11 C12 C21 C22 2.1(7) . . . . ?
C12 C11 C24 C23 -0.7(8) . . . . ?
C12 C13 C14 C15 -177.4(4) . . . . ?
C12 C13 C14 C19 0.2(7) . . . . ?
C12 C21 C22 C23 -1.0(8) . . . . ?
C13 C12 C21 C20 3.4(7) . . . . ?
C13 C12 C21 C22 -176.8(5) . . . . ?
C13 C14 C15 C16 177.1(5) . . . . ?
C13 C14 C15 C27 -2.2(8) . . . . ?
C13 C14 C19 C18 -178.0(5) . . . . ?
C13 C14 C19 C20 2.3(7) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C14 C19 C20 C21 -1.9(8) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
C15 C14 C19 C20 180.0(5) . . . . ?
C15 C16 C17 C18 -1.3(9) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C14 0.3(8) . . . . ?
C17 C18 C19 C20 180.0(5) . . . . ?
C18 C19 C20 C21 178.4(5) . . . . ?
C19 C14 C15 C16 -0.5(7) . . . . ?
C19 C14 C15 C27 -179.8(5) . . . . ?
C19 C20 C21 C12 -0.9(8) . . . . ?
C19 C20 C21 C22 179.3(5) . . . . ?
C20 C21 C22 C23 178.8(5) . . . . ?
C21 C12 C13 C14 -3.1(7) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C22 C23 C24 C11 1.9(9) . . . . ?
C24 C11 C12 C13 177.6(5) . . . . ?
C24 C11 C12 C21 -1.2(7) . . . . ?
C25 C11 C12 C13 -1.9(7) . . . . ?
C25 C11 C12 C21 179.2(4) . . . . ?
C25 C11 C24 C23 178.8(5) . . . . ?
C27 C15 C16 C17 -179.4(5) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0433 -0.5001 0.0001 -0.4998 -0.0765 0.0134 0.0420
1 0 0 0.0433 0.5001 -0.0001 0.4998 0.0765 -0.0134 -0.0420
-7 0 6 0.0725 -6.6602 -0.3220 5.6351 -0.0797 -0.5984 0.7972
0 9 -4 0.0293 -0.0781 8.7509 -3.5658 0.1162 0.8908 0.4392
3 -8 1 0.0328 3.1118 -8.4469 0.9337 -0.0778 -0.6021 -0.7946

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_compound8
_database_code_depnum_ccdc_archive 'CCDC 1532078'
_audit_update_record             
;
2017-02-10 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;

_audit_creation_date             2017-02-09
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Ho2'
_chemical_formula_sum            'C36 H30 Ho2'
_chemical_formula_weight         792.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H30 Ho2'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.55473(13)
_cell_length_b                   10.29020(12)
_cell_length_c                   16.2245(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.1580(15)
_cell_angle_gamma                90
_cell_volume                     1405.85(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    57358
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      30.0290
_cell_measurement_theta_min      2.3330
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3928
_exptl_crystal_size_mid          0.3165
_exptl_crystal_size_min          0.2556
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            128271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9941
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   94.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   65.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   94.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   63.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -19.0000  -60.0000 110

#__ type_ start__ end____ width___ exp.time_
  5 omega    6.00   93.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega    3.00   95.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   38.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   94.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   47.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -38.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   65.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   65.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 11 omega  -46.00   96.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708    0.0000  120.0000 142

#__ type_ start__ end____ width___ exp.time_
 12 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143

#__ type_ start__ end____ width___ exp.time_
 13 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 143

#__ type_ start__ end____ width___ exp.time_
 14 omega  -86.00   -9.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  137.0000  154.3502 77

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   99.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 16 omega   -4.00   94.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   77.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 17 omega  -20.00   65.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega    6.00   93.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega    6.00   93.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708   57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
 20 omega  -20.00   65.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708  -99.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -90.0000 143

#__ type_ start__ end____ width___ exp.time_
 22 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -60.0000 143

#__ type_ start__ end____ width___ exp.time_
 23 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -30.0000 143

#__ type_ start__ end____ width___ exp.time_
 24 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000    0.0000 143

#__ type_ start__ end____ width___ exp.time_
 25 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   30.0000 143

#__ type_ start__ end____ width___ exp.time_
 26 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   60.0000 143

#__ type_ start__ end____ width___ exp.time_
 27 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000   90.0000 143

#__ type_ start__ end____ width___ exp.time_
 28 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  120.0000 143

#__ type_ start__ end____ width___ exp.time_
 29 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -120.0000 143

#__ type_ start__ end____ width___ exp.time_
 30 omega  -95.00   48.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  150.0000 143

#__ type_ start__ end____ width___ exp.time_
 31 omega  -46.00   96.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708    0.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
 32 omega  -46.00   96.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708    0.0000 -120.0000 142

#__ type_ start__ end____ width___ exp.time_
 33 omega  -46.00   90.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708    0.0000  -90.0000 136

#__ type_ start__ end____ width___ exp.time_
 34 omega  -46.00   96.00   1.0000    3.2200
omega____ theta____ kappa____ phi______ frames
    -       24.8708    0.0000 -180.0000 142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0090538000
_diffrn_orient_matrix_UB_12      -0.0684498000
_diffrn_orient_matrix_UB_13      -0.0030611000
_diffrn_orient_matrix_UB_21      0.0547539000
_diffrn_orient_matrix_UB_22      -0.0022813000
_diffrn_orient_matrix_UB_23      -0.0281158000
_diffrn_orient_matrix_UB_31      0.0633433000
_diffrn_orient_matrix_UB_32      -0.0078178000
_diffrn_orient_matrix_UB_33      0.0342494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             4087
_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.
 
 _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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0215P)²+2.6895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ho1 Ho 0.52939(2) 0.33730(2) 0.45574(2) 0.01762(5) Uani 1 1 d . . . . .
C1 C 0.3863(5) 0.1571(3) 0.3533(2) 0.0319(7) Uani 1 1 d . . . . .
H1 H 0.432577 0.075031 0.356129 0.038 Uiso 1 1 calc R . . . .
C2 C 0.4188(4) 0.2600(3) 0.30181(19) 0.0322(7) Uani 1 1 d . . . . .
H2 H 0.490424 0.258090 0.264874 0.039 Uiso 1 1 calc R . . . .
C3 C 0.3241(4) 0.3662(3) 0.3160(2) 0.0323(7) Uani 1 1 d . . . . .
H3 H 0.321274 0.446757 0.289812 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2337(4) 0.3288(3) 0.3771(2) 0.0325(7) Uani 1 1 d . . . . .
H4 H 0.161547 0.380732 0.398608 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2720(4) 0.1996(3) 0.3996(2) 0.0311(7) Uani 1 1 d . . . . .
H5 H 0.229145 0.150707 0.438345 0.037 Uiso 1 1 calc R . . . .
C6 C 0.7388(4) 0.1489(3) 0.4823(2) 0.0309(7) Uani 1 1 d . . . . .
H6 H 0.706942 0.067363 0.460979 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8078(4) 0.2467(3) 0.4404(2) 0.0300(6) Uani 1 1 d . . . . .
H7 H 0.828877 0.241895 0.386214 0.036 Uiso 1 1 calc R . . . .
C8 C 0.8394(4) 0.3531(3) 0.4949(2) 0.0323(7) Uani 1 1 d . . . . .
H8 H 0.886212 0.431064 0.483354 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7881(4) 0.3213(3) 0.5699(2) 0.0337(7) Uani 1 1 d . . . . .
H9 H 0.794508 0.375010 0.616461 0.040 Uiso 1 1 calc R . . . .
C10 C 0.7260(4) 0.1959(4) 0.5628(2) 0.0338(7) Uani 1 1 d . . . . .
H10 H 0.683718 0.151240 0.603629 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5827(3) 0.5664(2) 0.42523(16) 0.0169(5) Uani 1 1 d . . . . .
C12 C 0.6298(3) 0.6654(2) 0.39617(18) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.6885(3) 0.7792(3) 0.35943(17) 0.0206(5) Uani 1 1 d . . . . .
C14 C 0.5931(4) 0.8393(3) 0.29091(19) 0.0251(6) Uani 1 1 d . . . . .
H14 H 0.491987 0.807153 0.270754 0.030 Uiso 1 1 calc R . . . .
C15 C 0.6485(4) 0.9460(3) 0.2531(2) 0.0318(7) Uani 1 1 d . . . . .
H15 H 0.584717 0.985596 0.207685 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7994(4) 0.9942(3) 0.2831(2) 0.0326(7) Uani 1 1 d . . . . .
H16 H 0.836388 1.066187 0.257717 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8951(4) 0.9355(3) 0.3505(2) 0.0279(6) Uani 1 1 d . . . . .
H17 H 0.996374 0.967772 0.370250 0.033 Uiso 1 1 calc R . . . .
C18 C 0.8395(4) 0.8282(3) 0.38871(19) 0.0232(6) Uani 1 1 d . . . . .
H18 H 0.903736 0.788955 0.434123 0.028 Uiso 1 1 calc R . . . .


_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
Ho1 Ho1 3.7124(2) 3_666 ?
Ho1 C1 2.643(3) . ?
Ho1 C2 2.633(3) . ?
Ho1 C3 2.629(3) . ?
Ho1 C4 2.626(3) . ?
Ho1 C5 2.642(3) . ?
Ho1 C6 2.623(3) . ?
Ho1 C7 2.610(3) . ?
Ho1 C8 2.621(3) . ?
Ho1 C9 2.628(3) . ?
Ho1 C10 2.633(3) . ?
Ho1 C11 2.506(2) 3_666 ?
Ho1 C11 2.468(3) . ?
Ho1 C12 2.963(3) 3_666 ?
C1 H1 0.9300 . ?
C1 C2 1.407(5) . ?
C1 C5 1.404(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.402(5) . ?
C6 C10 1.415(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.404(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(5) . ?
C10 H10 0.9300 . ?
C11 Ho1 2.506(2) 3_666 ?
C11 C12 1.220(4) . ?
C12 Ho1 2.963(3) 3_666 ?
C12 C13 1.444(4) . ?
C13 C14 1.402(4) . ?
C13 C18 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9300 . ?

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
C1 Ho1 Ho1 142.85(8) . 3_666 ?
C1 Ho1 C12 105.99(9) . 3_666 ?
C2 Ho1 Ho1 126.07(8) . 3_666 ?
C2 Ho1 C1 30.93(10) . . ?
C2 Ho1 C5 51.13(10) . . ?
C2 Ho1 C10 122.69(11) . . ?
C2 Ho1 C12 128.80(9) . 3_666 ?
C3 Ho1 Ho1 96.68(8) . 3_666 ?
C3 Ho1 C1 51.08(11) . . ?
C3 Ho1 C2 30.91(11) . . ?
C3 Ho1 C5 51.21(11) . . ?
C3 Ho1 C10 152.06(12) . . ?
C3 Ho1 C12 111.59(10) . 3_666 ?
C4 Ho1 Ho1 91.92(7) . 3_666 ?
C4 Ho1 C1 51.04(11) . . ?
C4 Ho1 C2 51.29(11) . . ?
C4 Ho1 C3 31.23(11) . . ?
C4 Ho1 C5 30.85(11) . . ?
C4 Ho1 C9 163.64(12) . . ?
C4 Ho1 C10 138.64(12) . . ?
C4 Ho1 C12 81.53(10) . 3_666 ?
C5 Ho1 Ho1 117.10(8) . 3_666 ?
C5 Ho1 C1 30.83(11) . . ?
C5 Ho1 C12 78.49(9) . 3_666 ?
C6 Ho1 Ho1 137.57(8) . 3_666 ?
C6 Ho1 C1 79.16(12) . . ?
C6 Ho1 C2 93.08(12) . . ?
C6 Ho1 C3 123.94(12) . . ?
C6 Ho1 C4 128.79(11) . . ?
C6 Ho1 C5 99.44(11) . . ?
C6 Ho1 C9 51.11(11) . . ?
C6 Ho1 C10 31.23(11) . . ?
C6 Ho1 C12 104.93(9) . 3_666 ?
C7 Ho1 Ho1 123.17(8) . 3_666 ?
C7 Ho1 C1 91.06(11) . . ?
C7 Ho1 C2 89.04(11) . . ?
C7 Ho1 C3 116.12(11) . . ?
C7 Ho1 C4 139.36(11) . . ?
C7 Ho1 C5 119.66(11) . . ?
C7 Ho1 C6 31.08(10) . . ?
C7 Ho1 C8 31.13(11) . . ?
C7 Ho1 C9 51.36(11) . . ?
C7 Ho1 C10 51.54(10) . . ?
C7 Ho1 C12 129.14(9) . 3_666 ?
C8 Ho1 Ho1 92.89(7) . 3_666 ?
C8 Ho1 C1 122.19(11) . . ?
C8 Ho1 C2 115.33(11) . . ?
C8 Ho1 C3 134.08(12) . . ?
C8 Ho1 C4 165.17(12) . . ?
C8 Ho1 C5 149.69(11) . . ?
C8 Ho1 C6 51.22(11) . . ?
C8 Ho1 C9 30.99(12) . . ?
C8 Ho1 C10 51.18(11) . . ?
C8 Ho1 C12 113.20(10) . 3_666 ?
C9 Ho1 Ho1 86.48(7) . 3_666 ?
C9 Ho1 C1 129.67(11) . . ?
C9 Ho1 C2 140.05(11) . . ?
C9 Ho1 C3 165.06(12) . . ?
C9 Ho1 C5 139.17(11) . . ?
C9 Ho1 C10 30.70(11) . . ?
C9 Ho1 C12 83.02(10) . 3_666 ?
C10 Ho1 Ho1 110.94(8) . 3_666 ?
C10 Ho1 C1 101.45(12) . . ?
C10 Ho1 C5 109.15(12) . . ?
C10 Ho1 C12 77.94(9) . 3_666 ?
C11 Ho1 Ho1 41.34(6) 3_666 3_666 ?
C11 Ho1 Ho1 42.13(6) . 3_666 ?
C11 Ho1 C1 128.73(10) . . ?
C11 Ho1 C1 124.37(10) 3_666 . ?
C11 Ho1 C2 98.42(9) . . ?
C11 Ho1 C2 136.71(10) 3_666 . ?
C11 Ho1 C3 80.67(10) . . ?
C11 Ho1 C3 109.39(10) 3_666 . ?
C11 Ho1 C4 97.51(10) . . ?
C11 Ho1 C4 85.47(10) 3_666 . ?
C11 Ho1 C5 93.95(9) 3_666 . ?
C11 Ho1 C5 127.97(10) . . ?
C11 Ho1 C6 126.46(10) . . ?
C11 Ho1 C6 120.54(10) 3_666 . ?
C11 Ho1 C7 133.94(10) 3_666 . ?
C11 Ho1 C7 96.80(9) . . ?
C11 Ho1 C8 76.97(9) . . ?
C11 Ho1 C8 107.26(10) 3_666 . ?
C11 Ho1 C9 92.22(10) . . ?
C11 Ho1 C9 82.58(10) 3_666 . ?
C11 Ho1 C10 89.80(9) 3_666 . ?
C11 Ho1 C10 122.76(11) . . ?
C11 Ho1 C11 83.46(9) . 3_666 ?
C11 Ho1 C12 107.41(8) . 3_666 ?
C11 Ho1 C12 23.97(8) 3_666 3_666 ?
C12 Ho1 Ho1 65.29(5) 3_666 3_666 ?
Ho1 C1 H1 117.4 . . ?
C2 C1 Ho1 74.15(17) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Ho1 74.55(17) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.1(3) . . ?
Ho1 C2 H2 116.8 . . ?
C1 C2 Ho1 74.93(18) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Ho1 74.39(18) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
Ho1 C3 H3 117.0 . . ?
C2 C3 Ho1 74.70(19) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(3) . . ?
C4 C3 Ho1 74.27(19) . . ?
C4 C3 H3 126.1 . . ?
Ho1 C4 H4 116.4 . . ?
C3 C4 Ho1 74.50(19) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Ho1 75.20(19) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 H4 126.0 . . ?
Ho1 C5 H5 117.4 . . ?
C1 C5 Ho1 74.63(18) . . ?
C1 C5 H5 126.0 . . ?
C4 C5 Ho1 73.95(18) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 H5 126.0 . . ?
Ho1 C6 H6 117.3 . . ?
C7 C6 Ho1 73.95(18) . . ?
C7 C6 H6 126.0 . . ?
C7 C6 C10 108.0(3) . . ?
C10 C6 Ho1 74.76(18) . . ?
C10 C6 H6 126.0 . . ?
Ho1 C7 H7 116.2 . . ?
C6 C7 Ho1 74.97(18) . . ?
C6 C7 H7 126.1 . . ?
C6 C7 C8 107.8(3) . . ?
C8 C7 Ho1 74.88(18) . . ?
C8 C7 H7 126.1 . . ?
Ho1 C8 H8 117.2 . . ?
C7 C8 Ho1 74.00(19) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Ho1 74.79(19) . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 H8 126.0 . . ?
Ho1 C9 H9 117.2 . . ?
C8 C9 Ho1 74.22(19) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 Ho1 74.8(2) . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 H9 125.7 . . ?
Ho1 C10 H10 117.4 . . ?
C6 C10 Ho1 74.00(19) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 Ho1 74.48(19) . . ?
C9 C10 C6 107.6(3) . . ?
C9 C10 H10 126.2 . . ?
Ho1 C11 Ho1 96.54(9) . 3_666 ?
C12 C11 Ho1 163.8(2) . . ?
C12 C11 Ho1 99.50(18) . 3_666 ?
C11 C12 Ho1 56.54(16) . 3_666 ?
C11 C12 C13 177.6(3) . . ?
C13 C12 Ho1 125.84(17) . 3_666 ?
C14 C13 C12 119.3(3) . . ?
C18 C13 C12 121.5(3) . . ?
C18 C13 C14 119.1(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.4(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

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
Ho1 C1 C2 C3 -67.6(2) . . . . ?
Ho1 C1 C5 C4 67.0(2) . . . . ?
Ho1 C2 C3 C4 -67.5(2) . . . . ?
Ho1 C3 C4 C5 -68.4(2) . . . . ?
Ho1 C4 C5 C1 -67.4(2) . . . . ?
Ho1 C6 C7 C8 68.3(2) . . . . ?
Ho1 C6 C10 C9 -67.5(2) . . . . ?
Ho1 C7 C8 C9 67.7(2) . . . . ?
Ho1 C8 C9 C10 67.6(2) . . . . ?
Ho1 C9 C10 C6 67.2(2) . . . . ?
Ho1 C11 C12 Ho1 -170.7(9) . . . 3_666 ?
Ho1 C12 C13 C14 -96.1(3) 3_666 . . . ?
Ho1 C12 C13 C18 86.0(3) 3_666 . . . ?
C1 C2 C3 Ho1 68.0(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C1 C5 Ho1 -67.1(2) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
C2 C3 C4 Ho1 67.8(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 Ho1 67.9(2) . . . . ?
C3 C4 C5 C1 0.4(4) . . . . ?
C5 C1 C2 Ho1 67.4(2) . . . . ?
C5 C1 C2 C3 -0.2(4) . . . . ?
C6 C7 C8 Ho1 -68.4(2) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C6 C10 Ho1 67.0(2) . . . . ?
C7 C6 C10 C9 -0.4(4) . . . . ?
C7 C8 C9 Ho1 -67.1(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 Ho1 -67.2(2) . . . . ?
C8 C9 C10 C6 0.0(4) . . . . ?
C10 C6 C7 Ho1 -67.6(2) . . . . ?
C10 C6 C7 C8 0.7(4) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C12 C13 C18 C17 178.0(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C13 C18 C17 0.0(4) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 0.2(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -2 -3 0.1397 5.0114 -1.9901 -3.0257 0.1001 0.3640 0.2294
-5 2 3 0.1397 -5.0114 1.9901 3.0257 -0.1001 -0.3640 -0.2294
0 0 -1 0.1469 -0.0002 0.0012 -1.0006 0.0030 0.0281 -0.0343
0 0 1 0.1469 0.0002 -0.0012 1.0006 -0.0030 -0.0281 0.0343
0 0 1 0.1528 0.0002 -0.0012 1.0006 -0.0030 -0.0281 0.0343
0 0 -1 0.1528 -0.0002 0.0012 -1.0006 0.0030 0.0281 -0.0343
-2 -5 -1 0.1216 -1.9883 -5.0099 -1.0172 0.3640 -0.0688 -0.1216
2 -1 5 0.1504 2.0061 -1.0036 4.9927 0.0352 -0.0282 0.3059
0 5 -3 0.0756 -0.0148 5.0108 -2.9794 -0.3337 0.0715 -0.1422
-5 -3 5 0.1412 -4.9968 -3.0195 5.0044 0.2366 -0.4074 -0.1215
1 -5 -3 0.0689 1.0151 -5.0019 -3.0273 0.3425 0.1521 -0.0003

_olex2_date_sample_data_collection 2014-12-04
_olex2_date_sample_submission    1416956400
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2016/4
_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.
;
