# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1-sr
_database_code_depnum_ccdc_archive 'CCDC 1900286'
loop_
_audit_author_name
_audit_author_address
'Yin-Shan Meng'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2016-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C9.5 H15.5 Co0.5 Er0.5 O4.5 P1.5)'
_chemical_formula_sum            'C19 H31 Co Er O9 P3'
_chemical_formula_weight         722.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Co Co 0.3490 0.9720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2590 4.9580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   20.9027(2)
_cell_length_b                   11.96320(14)
_cell_length_c                   22.3054(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5577.75(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37793
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.3800
_cell_measurement_theta_min      3.3600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60385
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.063
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\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                5779
_reflns_number_total             6700
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.968
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6700
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.134
_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)+(0.0785P)²+52.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: P1(0.25) P2(0.5) O1(0.25) O2(0.5) P3(0.5) P4(0.25) O3(0.5) O4(0.25)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C0AA(H0AA), C1AA(H1AA), C12(H12), C13(H13), C14(H14)
4.b Me refined with riding coordinates:
 C2AA(H2AA,H2AB,H2AC), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
;
_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 0.55876(2) 0.2500 0.07346(2) 0.02735(13) Uani 1 2 d S T P A .
Co1 Co 0.49271(7) 0.2500 0.25155(5) 0.0327(3) Uani 1 2 d S T P A .
P1 P 0.4301(3) 0.2500 0.1729(2) 0.0365(11) Uani 0.5 2 d S T P A 1
P2 P 0.5495(3) 0.3813(4) 0.21220(17) 0.0573(13) Uani 0.5 1 d . . . A 1
O1 O 0.4585(6) 0.2500 0.1107(6) 0.044(4) Uani 0.5 2 d S T P A 1
O2 O 0.5717(6) 0.3727(9) 0.1478(4) 0.052(3) Uani 0.5 1 d . . . A 1
P3 P 0.4712(2) 0.3789(3) 0.18700(16) 0.0404(8) Uani 0.5 1 d . . . A 2
P4 P 0.5926(3) 0.2500 0.2278(2) 0.0499(14) Uani 0.5 2 d S T P A 2
O3 O 0.4975(6) 0.3706(9) 0.1245(5) 0.050(3) Uani 0.5 1 d . . . A 2
O4 O 0.6106(8) 0.2500 0.1623(7) 0.076(7) Uani 0.5 2 d S T P A 2
O5 O 0.3891(4) 0.3723(9) 0.1808(3) 0.092(3) Uani 1 1 d . U . . .
O6 O 0.4975(5) 0.4959(6) 0.2157(3) 0.087(2) Uani 1 1 d . U . . .
O7 O 0.6200(5) 0.3724(10) 0.2557(5) 0.123(3) Uani 1 1 d . U . . .
C1 C 0.4117(6) 0.2500 0.3065(5) 0.057(3) Uani 1 2 d S T P A .
H1 H 0.3658 0.2500 0.2936 0.069 Uiso 1 2 calc RS T P . .
C0AA C 0.4512(5) 0.3451(7) 0.3192(3) 0.056(2) Uani 1 1 d . . . . .
H0AA H 0.4379 0.4250 0.3155 0.067 Uiso 1 1 calc R . . A .
C1AA C 0.5114(5) 0.3080(8) 0.3377(3) 0.057(2) Uani 1 1 d . . . . .
H1AA H 0.5481 0.3568 0.3496 0.068 Uiso 1 1 calc R . . A .
C2AA C 0.3614(8) 0.4136(15) 0.1325(7) 0.115(5) Uani 1 1 d . U . . .
H2AA H 0.3395 0.4835 0.1428 0.173 Uiso 1 1 calc R . . . .
H2AB H 0.3938 0.4282 0.1018 0.173 Uiso 1 1 calc R . . . .
H2AC H 0.3301 0.3597 0.1171 0.173 Uiso 1 1 calc R . . . .
C5 C 0.5123(9) 0.5844(14) 0.1819(6) 0.112(5) Uani 1 1 d . U . . .
H5A H 0.5270 0.6456 0.2076 0.168 Uiso 1 1 calc R . . . .
H5B H 0.5463 0.5641 0.1537 0.168 Uiso 1 1 calc R . . . .
H5C H 0.4744 0.6085 0.1595 0.168 Uiso 1 1 calc R . . . .
C6 C 0.6682(9) 0.4279(17) 0.2381(9) 0.134(6) Uani 1 1 d . U . . .
H6A H 0.6726 0.4954 0.2626 0.201 Uiso 1 1 calc R . . . .
H6B H 0.7068 0.3821 0.2421 0.201 Uiso 1 1 calc R . . . .
H6C H 0.6624 0.4490 0.1960 0.201 Uiso 1 1 calc R . . . .
C7 C 0.6732(5) 0.2500 0.0339(5) 0.041(2) Uani 1 2 d S T P A .
H7 H 0.7141 0.2500 0.0524 0.050 Uiso 1 2 calc RS T P . .
C8 C 0.6502(3) 0.3589(6) 0.0235(3) 0.0391(15) Uani 1 1 d . . . . .
H8 H 0.6797 0.4150 0.0354 0.047 Uiso 1 1 calc R . . A .
C9 C 0.5939(3) 0.4032(6) -0.0005(3) 0.0370(15) Uani 1 1 d . . . . .
H9 H 0.5939 0.4826 -0.0004 0.044 Uiso 1 1 calc R . . A .
C10 C 0.5368(3) 0.3585(6) -0.0247(3) 0.0353(14) Uani 1 1 d . . . . .
H10 H 0.5076 0.4147 -0.0373 0.042 Uiso 1 1 calc R . . A .
C11 C 0.5136(4) 0.2500 -0.0344(4) 0.0328(19) Uani 1 2 d S T P A .
H11 H 0.4720 0.2500 -0.0517 0.039 Uiso 1 2 calc RS T P . .
Er2 Er 0.44948(2) 0.7500 0.42408(2) 0.02625(13) Uani 1 2 d S T P . .
Co2 Co 0.24859(5) 0.7500 0.42225(5) 0.0272(3) Uani 1 2 d S T P . .
P5 P 0.30671(8) 0.61963(15) 0.38410(9) 0.0385(4) Uani 1 1 d . . . . .
P6 P 0.30547(11) 0.7500 0.50335(11) 0.0417(7) Uani 1 2 d S T P . .
O8 O 0.2866(4) 0.6032(8) 0.3167(3) 0.089(3) Uani 1 1 d . U . . .
O9 O 0.2856(3) 0.5032(5) 0.4126(4) 0.086(2) Uani 1 1 d . U . . .
O10 O 0.2839(3) 0.6491(8) 0.5446(3) 0.091(3) Uani 1 1 d . U . . .
O11 O 0.3775(3) 0.7500 0.4988(3) 0.056(2) Uani 1 2 d S T P . .
O12 O 0.3786(2) 0.6280(4) 0.3873(3) 0.0440(12) Uani 1 1 d . . . . .
C12 C 0.1679(5) 0.7500 0.3671(5) 0.047(3) Uani 1 2 d S T P . .
H12 H 0.1679 0.7500 0.3223 0.056 Uiso 1 2 calc RS T P . .
C13 C 0.1674(3) 0.6547(6) 0.4045(4) 0.0452(18) Uani 1 1 d . . . . .
H13 H 0.1668 0.5751 0.3908 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1665(3) 0.6910(8) 0.4631(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.1649 0.6421 0.4994 0.065 Uiso 1 1 calc R . . . .
C15 C 0.3261(8) 0.5688(16) 0.2721(6) 0.111(5) Uani 1 1 d . U . . .
H15A H 0.3022 0.5652 0.2344 0.167 Uiso 1 1 calc R . . . .
H15B H 0.3615 0.6217 0.2680 0.167 Uiso 1 1 calc R . . . .
H15C H 0.3430 0.4945 0.2818 0.167 Uiso 1 1 calc R . . . .
C16 C 0.3233(5) 0.4200(10) 0.4302(6) 0.084(4) Uani 1 1 d . . . . .
H16A H 0.2971 0.3588 0.4460 0.125 Uiso 1 1 calc R . . . .
H16B H 0.3484 0.3931 0.3961 0.125 Uiso 1 1 calc R . . . .
H16C H 0.3523 0.4468 0.4617 0.125 Uiso 1 1 calc R . . . .
C17 C 0.3205(8) 0.5882(14) 0.5825(8) 0.134(7) Uani 1 1 d . . . . .
H17A H 0.2941 0.5312 0.6020 0.200 Uiso 1 1 calc R . . . .
H17B H 0.3549 0.5519 0.5599 0.200 Uiso 1 1 calc R . . . .
H17C H 0.3391 0.6375 0.6130 0.200 Uiso 1 1 calc R . . . .
C18 C 0.5420(5) 0.7500 0.5008(4) 0.040(2) Uani 1 2 d S T P . .
H18 H 0.5450 0.7500 0.5433 0.048 Uiso 1 2 calc RS T P . .
C19 C 0.5404(3) 0.6413(7) 0.4767(3) 0.0404(16) Uani 1 1 d . . . . .
H19 H 0.5432 0.5849 0.5066 0.049 Uiso 1 1 calc R . . . .
C20 C 0.5354(3) 0.5968(6) 0.4181(3) 0.0414(16) Uani 1 1 d . . . . .
H20 H 0.5350 0.5174 0.4179 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5309(3) 0.6418(7) 0.3601(3) 0.0430(17) Uani 1 1 d . . . . .
H21 H 0.5280 0.5861 0.3299 0.052 Uiso 1 1 calc R . . . .
C22 C 0.5297(5) 0.7500 0.3371(5) 0.045(3) Uani 1 2 d S T P . .
H22 H 0.5276 0.7500 0.2946 0.054 Uiso 1 2 calc RS T P . .


_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 O1 2.254(13) . ?
Er1 O2 2.231(10) 8_565 ?
Er1 O2 2.231(10) . ?
Er1 O3 2.240(11) . ?
Er1 O3 2.241(11) 8_565 ?
Er1 O4 2.259(16) . ?
Er1 C7 2.549(10) . ?
Er1 C8 2.568(7) 8_565 ?
Er1 C8 2.568(7) . ?
Er1 C9 2.572(7) 8_565 ?
Er1 C9 2.572(7) . ?
Er1 C11 2.585(9) . ?
Co1 P1 2.189(5) . ?
Co1 P2 2.156(4) 8_565 ?
Co1 P2 2.156(4) . ?
Co1 P3 2.157(4) 8_565 ?
Co1 P3 2.157(4) . ?
Co1 P4 2.154(6) . ?
Co1 C1 2.090(11) . ?
Co1 C0AA 2.078(7) 8_565 ?
Co1 C0AA 2.078(7) . ?
Co1 C1AA 2.079(8) . ?
Co1 C1AA 2.079(8) 8_565 ?
P1 O1 1.510(13) . ?
P1 O5 1.704(9) 8_565 ?
P1 O5 1.704(9) . ?
P2 O2 1.513(10) . ?
P2 O6 1.751(10) . ?
P2 O7 1.768(13) . ?
P3 O3 1.501(10) . ?
P3 O5 1.724(10) . ?
P3 O6 1.634(8) . ?
P4 O4 1.508(17) . ?
P4 O7 1.691(12) . ?
P4 O7 1.691(12) 8_565 ?
O5 C2AA 1.320(15) . ?
O6 C5 1.337(15) . ?
O7 C6 1.268(18) . ?
C1 C0AA 1.435(13) 8_565 ?
C1 C0AA 1.435(13) . ?
C0AA C1AA 1.395(13) . ?
C1AA C1AA 1.387(19) 8_565 ?
C7 C8 1.407(9) . ?
C7 C8 1.407(9) 8_565 ?
C8 C9 1.397(10) . ?
C9 C10 1.415(10) . ?
C10 C11 1.403(8) . ?
C11 C10 1.403(8) 8_565 ?
Er2 O11 2.246(7) . ?
Er2 O12 2.236(5) 8_575 ?
Er2 O12 2.236(5) . ?
Er2 C18 2.582(9) . ?
Er2 C19 2.584(7) . ?
Er2 C19 2.584(7) 8_575 ?
Er2 C20 2.569(7) 8_575 ?
Er2 C20 2.569(7) . ?
Er2 C21 2.570(7) 8_575 ?
Er2 C21 2.570(7) . ?
Er2 C22 2.564(10) . ?
Co2 P5 2.1522(19) . ?
Co2 P5 2.1522(19) 8_575 ?
Co2 P6 2.165(3) . ?
Co2 C12 2.087(11) . ?
Co2 C13 2.083(7) . ?
Co2 C13 2.083(7) 8_575 ?
Co2 C14 2.067(7) . ?
Co2 C14 2.067(7) 8_575 ?
P5 O8 1.573(7) . ?
P5 O9 1.594(7) . ?
P5 O12 1.507(5) . ?
P6 O10 1.583(8) 8_575 ?
P6 O10 1.583(8) . ?
P6 O11 1.508(8) . ?
O8 C15 1.356(15) . ?
O9 C16 1.328(12) . ?
O10 C17 1.353(14) . ?
C12 C13 1.412(11) 8_575 ?
C12 C13 1.412(11) . ?
C13 C14 1.378(12) . ?
C14 C14 1.41(2) 8_575 ?
C18 C19 1.408(9) 8_575 ?
C18 C19 1.408(9) . ?
C19 C20 1.415(11) . ?
C20 C21 1.403(11) . ?
C21 C22 1.392(9) . ?
C22 C21 1.392(9) 8_575 ?

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
O1 Er1 C7 178.6(4) . . ?
O1 Er1 C8 148.45(19) . . ?
O1 Er1 C8 148.45(19) . 8_565 ?
O1 Er1 C9 120.1(2) . 8_565 ?
O1 Er1 C9 120.1(2) . . ?
O1 Er1 C11 90.2(4) . . ?
O2 Er1 O1 80.7(4) 8_565 . ?
O2 Er1 O1 80.7(4) . . ?
O2 Er1 O2 82.3(6) 8_565 . ?
O2 Er1 C7 98.3(4) . . ?
O2 Er1 C7 98.3(4) 8_565 . ?
O2 Er1 C8 84.2(3) 8_565 8_565 ?
O2 Er1 C8 124.5(4) . 8_565 ?
O2 Er1 C8 124.5(4) 8_565 . ?
O2 Er1 C8 84.2(3) . . ?
O2 Er1 C9 88.5(3) 8_565 8_565 ?
O2 Er1 C9 88.5(3) . . ?
O2 Er1 C9 155.6(4) 8_565 . ?
O2 Er1 C9 155.6(4) . 8_565 ?
O2 Er1 C11 137.4(3) 8_565 . ?
O2 Er1 C11 137.4(3) . . ?
O3 Er1 O3 80.1(6) . 8_565 ?
O3 Er1 O4 80.1(4) 8_565 . ?
O3 Er1 O4 80.1(4) . . ?
O3 Er1 C7 135.4(3) . . ?
O3 Er1 C7 135.4(3) 8_565 . ?
O3 Er1 C8 166.7(4) . 8_565 ?
O3 Er1 C8 166.7(4) 8_565 . ?
O3 Er1 C8 108.7(4) 8_565 8_565 ?
O3 Er1 C8 108.7(4) . . ?
O3 Er1 C9 161.4(4) . 8_565 ?
O3 Er1 C9 161.4(4) 8_565 . ?
O3 Er1 C9 91.8(3) . . ?
O3 Er1 C9 91.8(3) 8_565 8_565 ?
O3 Er1 C11 105.3(3) . . ?
O3 Er1 C11 105.3(3) 8_565 . ?
O4 Er1 C7 81.6(5) . . ?
O4 Er1 C8 91.4(4) . 8_565 ?
O4 Er1 C8 91.4(4) . . ?
O4 Er1 C9 115.2(3) . 8_565 ?
O4 Er1 C9 115.2(3) . . ?
O4 Er1 C11 172.8(5) . . ?
C7 Er1 C8 31.92(19) . 8_565 ?
C7 Er1 C8 31.92(19) . . ?
C7 Er1 C9 60.7(2) . . ?
C7 Er1 C9 60.7(2) . 8_565 ?
C7 Er1 C11 91.2(3) . . ?
C8 Er1 C8 60.9(3) . 8_565 ?
C8 Er1 C9 31.5(2) 8_565 8_565 ?
C8 Er1 C9 82.6(2) 8_565 . ?
C8 Er1 C9 82.6(2) . 8_565 ?
C8 Er1 C9 31.5(2) . . ?
C8 Er1 C11 82.4(2) . . ?
C8 Er1 C11 82.4(2) 8_565 . ?
C9 Er1 C9 90.9(3) 8_565 . ?
C9 Er1 C11 60.5(2) 8_565 . ?
C9 Er1 C11 60.5(2) . . ?
P2 Co1 P1 90.19(16) 8_565 . ?
P2 Co1 P1 90.19(16) . . ?
P2 Co1 P2 93.6(3) . 8_565 ?
P3 Co1 P3 91.3(2) 8_565 . ?
P4 Co1 P3 92.15(16) . . ?
P4 Co1 P3 92.15(16) . 8_565 ?
C1 Co1 P1 89.1(4) . . ?
C1 Co1 P2 133.21(14) . . ?
C1 Co1 P2 133.21(14) . 8_565 ?
C1 Co1 P3 102.8(3) . . ?
C1 Co1 P3 102.8(3) . 8_565 ?
C1 Co1 P4 158.4(4) . . ?
C0AA Co1 P1 109.4(3) 8_565 . ?
C0AA Co1 P1 109.4(3) . . ?
C0AA Co1 P2 157.5(3) 8_565 . ?
C0AA Co1 P2 157.5(3) . 8_565 ?
C0AA Co1 P2 97.2(3) . . ?
C0AA Co1 P2 97.2(3) 8_565 8_565 ?
C0AA Co1 P3 90.4(3) 8_565 8_565 ?
C0AA Co1 P3 142.1(3) 8_565 . ?
C0AA Co1 P3 142.1(3) . 8_565 ?
C0AA Co1 P3 90.4(3) . . ?
C0AA Co1 P4 125.7(3) . . ?
C0AA Co1 P4 125.7(3) 8_565 . ?
C0AA Co1 C1 40.3(3) . . ?
C0AA Co1 C1 40.3(3) 8_565 . ?
C0AA Co1 C0AA 66.4(5) 8_565 . ?
C0AA Co1 C1AA 39.2(4) . . ?
C0AA Co1 C1AA 65.8(3) 8_565 . ?
C0AA Co1 C1AA 39.2(4) 8_565 8_565 ?
C0AA Co1 C1AA 65.8(3) . 8_565 ?
C1AA Co1 P1 148.5(3) . . ?
C1AA Co1 P1 148.5(3) 8_565 . ?
C1AA Co1 P2 121.1(3) . 8_565 ?
C1AA Co1 P2 91.7(3) 8_565 8_565 ?
C1AA Co1 P2 121.1(3) 8_565 . ?
C1AA Co1 P2 91.7(3) . . ?
C1AA Co1 P3 114.7(3) 8_565 8_565 ?
C1AA Co1 P3 153.4(3) . 8_565 ?
C1AA Co1 P3 153.4(3) 8_565 . ?
C1AA Co1 P3 114.7(3) . . ?
C1AA Co1 P4 92.6(3) . . ?
C1AA Co1 P4 92.6(3) 8_565 . ?
C1AA Co1 C1 67.1(4) 8_565 . ?
C1AA Co1 C1 67.1(4) . . ?
C1AA Co1 C1AA 39.0(5) 8_565 . ?
O1 P1 Co1 120.0(6) . . ?
O1 P1 O5 107.0(4) . . ?
O1 P1 O5 107.0(4) . 8_565 ?
O5 P1 Co1 102.6(3) 8_565 . ?
O5 P1 Co1 102.6(3) . . ?
O5 P1 O5 118.3(7) . 8_565 ?
O2 P2 Co1 120.4(4) . . ?
O2 P2 O6 106.7(6) . . ?
O2 P2 O7 105.1(7) . . ?
O6 P2 Co1 102.1(3) . . ?
O6 P2 O7 122.7(5) . . ?
O7 P2 Co1 101.0(4) . . ?
P1 O1 Er1 134.9(8) . . ?
P2 O2 Er1 135.5(6) . . ?
O3 P3 Co1 119.7(5) . . ?
O3 P3 O5 106.7(6) . . ?
O3 P3 O6 107.3(6) . . ?
O5 P3 Co1 103.2(3) . . ?
O6 P3 Co1 106.3(3) . . ?
O6 P3 O5 113.9(5) . . ?
O4 P4 Co1 118.7(7) . . ?
O4 P4 O7 105.8(5) . 8_565 ?
O4 P4 O7 105.8(5) . . ?
O7 P4 Co1 103.8(5) 8_565 . ?
O7 P4 Co1 103.8(5) . . ?
O7 P4 O7 120.0(9) . 8_565 ?
P3 O3 Er1 136.4(6) . . ?
P4 O4 Er1 136.9(11) . . ?
C2AA O5 P1 117.3(9) . . ?
C2AA O5 P3 119.1(9) . . ?
C5 O6 P2 116.8(9) . . ?
C5 O6 P3 122.3(9) . . ?
C6 O7 P2 117.4(12) . . ?
C6 O7 P4 127.5(12) . . ?
C0AA C1 Co1 69.4(5) . . ?
C0AA C1 Co1 69.4(5) 8_565 . ?
C0AA C1 C0AA 104.9(12) 8_565 . ?
C1 C0AA Co1 70.3(5) . . ?
C1AA C0AA Co1 70.4(5) . . ?
C1AA C0AA C1 109.0(8) . . ?
C0AA C1AA Co1 70.4(5) . . ?
C1AA C1AA Co1 70.5(3) 8_565 . ?
C1AA C1AA C0AA 108.5(6) 8_565 . ?
C8 C7 Er1 74.8(5) . . ?
C8 C7 Er1 74.8(5) 8_565 . ?
C8 C7 C8 135.5(10) 8_565 . ?
C7 C8 Er1 73.3(5) . . ?
C9 C8 Er1 74.4(4) . . ?
C9 C8 C7 134.5(7) . . ?
C8 C9 Er1 74.1(4) . . ?
C8 C9 C10 135.5(7) . . ?
C10 C9 Er1 74.7(4) . . ?
C9 C10 Er1 73.5(4) . . ?
C11 C10 Er1 74.2(5) . . ?
C11 C10 C9 134.4(7) . . ?
C10 C11 Er1 74.4(4) . . ?
C10 C11 Er1 74.4(4) 8_565 . ?
C10 C11 C10 135.5(9) . 8_565 ?
O11 Er2 C18 90.6(3) . . ?
O11 Er2 C19 99.0(2) . . ?
O11 Er2 C19 99.0(2) . 8_575 ?
O11 Er2 C20 120.5(2) . . ?
O11 Er2 C20 120.5(2) . 8_575 ?
O11 Er2 C21 148.8(2) . 8_575 ?
O11 Er2 C21 148.8(2) . . ?
O11 Er2 C22 178.8(3) . . ?
O12 Er2 O11 80.10(19) . . ?
O12 Er2 O11 80.10(19) 8_575 . ?
O12 Er2 O12 81.5(3) . 8_575 ?
O12 Er2 C18 137.69(16) . . ?
O12 Er2 C18 137.69(16) 8_575 . ?
O12 Er2 C19 169.2(2) 8_575 . ?
O12 Er2 C19 109.0(2) 8_575 8_575 ?
O12 Er2 C19 169.2(2) . 8_575 ?
O12 Er2 C19 109.0(2) . . ?
O12 Er2 C20 155.5(2) . 8_575 ?
O12 Er2 C20 155.5(2) 8_575 . ?
O12 Er2 C20 88.7(2) 8_575 8_575 ?
O12 Er2 C20 88.7(2) . . ?
O12 Er2 C21 124.3(2) . 8_575 ?
O12 Er2 C21 84.6(2) 8_575 8_575 ?
O12 Er2 C21 124.3(2) 8_575 . ?
O12 Er2 C21 84.6(2) . . ?
O12 Er2 C22 99.0(2) . . ?
O12 Er2 C22 99.0(2) 8_575 . ?
C18 Er2 C19 31.63(19) . . ?
C18 Er2 C19 31.63(19) . 8_575 ?
C19 Er2 C19 60.4(4) . 8_575 ?
C20 Er2 C18 60.7(2) 8_575 . ?
C20 Er2 C18 60.7(2) . . ?
C20 Er2 C19 82.5(2) . 8_575 ?
C20 Er2 C19 31.9(2) 8_575 8_575 ?
C20 Er2 C19 82.5(2) 8_575 . ?
C20 Er2 C19 31.9(2) . . ?
C20 Er2 C20 91.0(3) 8_575 . ?
C20 Er2 C21 82.4(3) . 8_575 ?
C20 Er2 C21 82.4(2) 8_575 . ?
C20 Er2 C21 31.7(3) . . ?
C20 Er2 C21 31.7(3) 8_575 8_575 ?
C21 Er2 C18 82.6(3) . . ?
C21 Er2 C18 82.6(3) 8_575 . ?
C21 Er2 C19 60.8(3) 8_575 8_575 ?
C21 Er2 C19 60.8(3) . . ?
C21 Er2 C19 91.1(2) 8_575 . ?
C21 Er2 C19 91.1(2) . 8_575 ?
C21 Er2 C21 60.5(4) . 8_575 ?
C22 Er2 C18 90.6(3) . . ?
C22 Er2 C19 82.1(3) . 8_575 ?
C22 Er2 C19 82.1(3) . . ?
C22 Er2 C20 60.2(2) . . ?
C22 Er2 C20 60.2(2) . 8_575 ?
C22 Er2 C21 31.5(2) . . ?
C22 Er2 C21 31.5(2) . 8_575 ?
P5 Co2 P5 92.88(11) 8_575 . ?
P5 Co2 P6 91.17(8) 8_575 . ?
P5 Co2 P6 91.17(8) . . ?
C12 Co2 P5 102.9(2) . . ?
C12 Co2 P5 102.9(2) . 8_575 ?
C12 Co2 P6 159.4(3) . . ?
C13 Co2 P5 89.3(2) 8_575 8_575 ?
C13 Co2 P5 141.4(3) 8_575 . ?
C13 Co2 P5 89.3(2) . . ?
C13 Co2 P5 141.4(3) . 8_575 ?
C13 Co2 P6 127.4(2) 8_575 . ?
C13 Co2 P6 127.4(2) . . ?
C13 Co2 C12 39.6(3) 8_575 . ?
C13 Co2 C12 39.6(3) . . ?
C13 Co2 C13 66.4(4) 8_575 . ?
C14 Co2 P5 113.3(3) 8_575 8_575 ?
C14 Co2 P5 113.3(3) . . ?
C14 Co2 P5 152.9(3) 8_575 . ?
C14 Co2 P5 152.9(3) . 8_575 ?
C14 Co2 P6 95.0(2) 8_575 . ?
C14 Co2 P6 95.0(2) . . ?
C14 Co2 C12 65.7(4) . . ?
C14 Co2 C12 65.7(4) 8_575 . ?
C14 Co2 C13 38.8(3) . . ?
C14 Co2 C13 66.1(3) 8_575 . ?
C14 Co2 C13 66.1(3) . 8_575 ?
C14 Co2 C13 38.8(3) 8_575 8_575 ?
C14 Co2 C14 39.9(5) 8_575 . ?
O8 P5 Co2 108.5(3) . . ?
O8 P5 O9 101.4(5) . . ?
O9 P5 Co2 108.7(3) . . ?
O12 P5 Co2 119.7(2) . . ?
O12 P5 O8 108.6(4) . . ?
O12 P5 O9 108.3(3) . . ?
O10 P6 Co2 109.2(3) . . ?
O10 P6 Co2 109.2(3) 8_575 . ?
O10 P6 O10 99.4(7) 8_575 . ?
O11 P6 Co2 119.5(3) . . ?
O11 P6 O10 108.8(3) . 8_575 ?
O11 P6 O10 108.8(3) . . ?
C15 O8 P5 125.2(9) . . ?
C16 O9 P5 127.5(7) . . ?
C17 O10 P6 127.8(9) . . ?
P6 O11 Er2 135.9(4) . . ?
P5 O12 Er2 136.1(3) . . ?
C13 C12 Co2 70.0(5) . . ?
C13 C12 Co2 70.0(5) 8_575 . ?
C13 C12 C13 107.7(11) . 8_575 ?
C12 C13 Co2 70.4(5) . . ?
C14 C13 Co2 70.0(4) . . ?
C14 C13 C12 107.8(8) . . ?
C13 C14 Co2 71.2(4) . . ?
C13 C14 C14 108.4(5) . 8_575 ?
C14 C14 Co2 70.0(3) 8_575 . ?
C19 C18 Er2 74.2(5) 8_575 . ?
C19 C18 Er2 74.2(5) . . ?
C19 C18 C19 135.0(9) 8_575 . ?
C18 C19 Er2 74.1(5) . . ?
C18 C19 C20 134.6(7) . . ?
C20 C19 Er2 73.5(4) . . ?
C19 C20 Er2 74.6(4) . . ?
C21 C20 Er2 74.2(4) . . ?
C21 C20 C19 135.4(7) . . ?
C20 C21 Er2 74.1(4) . . ?
C22 C21 Er2 74.0(5) . . ?
C22 C21 C20 134.2(7) . . ?
C21 C22 Er2 74.5(5) 8_575 . ?
C21 C22 Er2 74.5(5) . . ?
C21 C22 C21 136.7(10) 8_575 . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.253 0.250 0.632 132 23 ' '
2 0.753 0.250 0.867 132 23 ' '
3 0.253 0.250 0.342 13 1 ' '
4 0.753 0.250 0.158 13 1 ' '
5 0.256 0.250 0.184 14 1 ' '
6 0.756 0.250 0.316 14 1 ' '
7 0.247 0.750 0.132 132 23 ' '
8 0.747 0.750 0.368 132 23 ' '
9 0.247 0.750 0.842 13 1 ' '
10 0.747 0.750 0.658 13 1 ' '
11 0.244 0.750 0.684 14 1 ' '
12 0.744 0.750 0.816 14 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_16mar01c
_database_code_depnum_ccdc_archive 'CCDC 1900287'
loop_
_audit_author_name
_audit_author_address
'Yin-Shan Meng'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H61 Er O3'
_chemical_formula_sum            'C46 H61 Er O3'
_chemical_formula_weight         829.20
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Er1 C46 H52 O3'
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'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.4119(3)
_cell_length_b                   16.2512(4)
_cell_length_c                   20.0292(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4040.05(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11208
_cell_measurement_temperature    180.01(10)
_cell_measurement_theta_max      28.1120
_cell_measurement_theta_min      3.3120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76942
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         3.164
_diffrn_ambient_temperature      180.01(10)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -59.00   37.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -       10.5454  -57.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   79.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -       10.5454   57.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   53.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -       10.5454  -99.0000 -120.0000 73
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0030053000
_diffrn_orient_matrix_UB_12      0.0308686000
_diffrn_orient_matrix_UB_13      -0.0249724000
_diffrn_orient_matrix_UB_21      0.0065340000
_diffrn_orient_matrix_UB_22      0.0304514000
_diffrn_orient_matrix_UB_23      0.0250383000
_diffrn_orient_matrix_UB_31      0.0566971000
_diffrn_orient_matrix_UB_32      -0.0051146000
_diffrn_orient_matrix_UB_33      -0.0015744000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6900
_reflns_number_total             7944
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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 1.171.36.32 (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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 2773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.050
_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)+(0.0130P)²+1.8460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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 0.25350(2) 0.20359(2) 0.11097(2) 0.02097(6) Uani 1 1 d . . . . .
O1 O 0.2267(3) 0.13302(19) 0.19913(15) 0.0223(8) Uani 1 1 d . . . . .
O2 O 0.4062(3) 0.2640(2) 0.1688(2) 0.0328(9) Uani 1 1 d . . . . .
O3 O 0.3999(3) 0.1108(2) 0.08719(17) 0.0284(9) Uani 1 1 d . . . . .
C1 C 0.1520(5) 0.3413(3) 0.1107(3) 0.0374(14) Uani 1 1 d . . . . .
H1 H 0.1421 0.3818 0.1430 0.045 Uiso 1 1 calc R . . . .
C2 C 0.0731(4) 0.2796(4) 0.1126(3) 0.0351(14) Uani 1 1 d . . . . .
H2 H 0.0207 0.2894 0.1449 0.042 Uiso 1 1 calc R . . . .
C3 C 0.0550(4) 0.2066(4) 0.0772(3) 0.0310(13) Uani 1 1 d . . . . .
H3 H -0.0081 0.1804 0.0906 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1077(4) 0.1634(3) 0.0269(3) 0.0309(14) Uani 1 1 d . . . . .
H4 H 0.0728 0.1146 0.0160 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2012(4) 0.1759(4) -0.0113(3) 0.0316(14) Uani 1 1 d . . . . .
H5 H 0.2162 0.1320 -0.0396 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2763(4) 0.2391(4) -0.0163(3) 0.0368(16) Uani 1 1 d . . . . .
H6 H 0.3268 0.2299 -0.0498 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2935(4) 0.3135(4) 0.0174(3) 0.0406(16) Uani 1 1 d . . . . .
H7 H 0.3527 0.3419 0.0008 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2441(7) 0.3553(3) 0.0697(3) 0.0406(14) Uani 1 1 d . . . . .
H8 H 0.2795 0.4040 0.0805 0.049 Uiso 1 1 calc R . . . .
C9 C 0.2075(4) 0.0738(3) 0.2432(3) 0.0188(11) Uani 1 1 d . . . . .
C10 C 0.1404(4) 0.0059(3) 0.2273(2) 0.0208(12) Uani 1 1 d . . . . .
C11 C 0.1281(4) -0.0577(3) 0.2725(3) 0.0274(13) Uani 1 1 d . . . . .
H11 H 0.0857 -0.1026 0.2607 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1764(4) -0.0569(3) 0.3345(3) 0.0294(13) Uani 1 1 d . . . . .
H12 H 0.1687 -0.1010 0.3637 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2366(6) 0.0112(3) 0.3518(2) 0.0260(13) Uani 1 1 d . . . . .
H13 H 0.2678 0.0132 0.3940 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2523(5) 0.0770(2) 0.30851(19) 0.0180(9) Uani 1 1 d . . . . .
C15 C 0.0715(4) 0.0010(3) 0.1657(3) 0.0233(12) Uani 1 1 d . . . . .
C16 C -0.0326(4) 0.0360(3) 0.1671(3) 0.0243(12) Uani 1 1 d . . . . .
C17 C -0.1023(4) 0.0206(4) 0.1139(4) 0.0331(14) Uani 1 1 d . . . . .
H17 H -0.1713 0.0429 0.1144 0.040 Uiso 1 1 calc R . . . .
C18 C -0.0704(5) -0.0270(4) 0.0608(3) 0.0355(15) Uani 1 1 d . . . . .
H18 H -0.1177 -0.0365 0.0257 0.043 Uiso 1 1 calc R . . . .
C19 C 0.0312(5) -0.0606(4) 0.0595(3) 0.0320(14) Uani 1 1 d . . . . .
H19 H 0.0514 -0.0933 0.0236 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1042(4) -0.0466(3) 0.1107(3) 0.0234(11) Uani 1 1 d . . . . .
C21 C -0.0712(4) 0.0874(4) 0.2261(3) 0.0388(16) Uani 1 1 d . . . . .
H21 H -0.0073 0.1133 0.2457 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1208(7) 0.0343(5) 0.2794(4) 0.084(3) Uani 1 1 d . . . . .
H22A H -0.1809 0.0048 0.2612 0.126 Uiso 1 1 calc GR . . . .
H22B H -0.1449 0.0684 0.3156 0.126 Uiso 1 1 calc GR . . . .
H22C H -0.0681 -0.0040 0.2956 0.126 Uiso 1 1 calc GR . . . .
C23 C -0.1490(5) 0.1562(4) 0.2087(3) 0.0434(17) Uani 1 1 d . . . . .
H23A H -0.1178 0.1906 0.1749 0.065 Uiso 1 1 calc GR . . . .
H23B H -0.1633 0.1885 0.2479 0.065 Uiso 1 1 calc GR . . . .
H23C H -0.2151 0.1330 0.1925 0.065 Uiso 1 1 calc GR . . . .
C24 C 0.2172(4) -0.0825(3) 0.1079(3) 0.0302(13) Uani 1 1 d . . . . .
H24 H 0.2615 -0.0531 0.1406 0.036 Uiso 1 1 calc R . . . .
C25 C 0.2185(5) -0.1728(4) 0.1263(4) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.1881 -0.1798 0.1700 0.083 Uiso 1 1 calc GR . . . .
H25B H 0.2913 -0.1926 0.1261 0.083 Uiso 1 1 calc GR . . . .
H25C H 0.1767 -0.2034 0.0945 0.083 Uiso 1 1 calc GR . . . .
C26 C 0.2687(5) -0.0712(4) 0.0398(3) 0.0421(16) Uani 1 1 d . . . . .
H26A H 0.2328 -0.1056 0.0078 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.3435 -0.0861 0.0421 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.2625 -0.0146 0.0264 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.3039(4) 0.1513(3) 0.3381(3) 0.0223(12) Uani 1 1 d . . . . .
C28 C 0.2381(5) 0.2160(3) 0.3605(2) 0.0281(12) Uani 1 1 d . . . . .
C29 C 0.2835(4) 0.2800(3) 0.3970(3) 0.0382(15) Uani 1 1 d . . . . .
H29 H 0.2402 0.3231 0.4116 0.046 Uiso 1 1 calc R . . . .
C30 C 0.3911(5) 0.2805(4) 0.4117(3) 0.0413(16) Uani 1 1 d . . . . .
H30 H 0.4201 0.3234 0.4365 0.050 Uiso 1 1 calc R . . . .
C31 C 0.4572(5) 0.2171(4) 0.3896(4) 0.0367(15) Uani 1 1 d . . . . .
H31 H 0.5303 0.2177 0.3999 0.044 Uiso 1 1 calc R . . . .
C32 C 0.4150(4) 0.1530(3) 0.3523(3) 0.0235(12) Uani 1 1 d . . . . .
C33 C 0.1169(4) 0.2150(4) 0.3483(3) 0.0391(15) Uani 1 1 d . . . . .
H33 H 0.1004 0.1669 0.3206 0.047 Uiso 1 1 calc R . . . .
C34 C 0.0805(5) 0.2922(4) 0.3098(3) 0.0456(16) Uani 1 1 d . . . . .
H34A H 0.0057 0.2872 0.2983 0.068 Uiso 1 1 calc GR . . . .
H34B H 0.1226 0.2977 0.2698 0.068 Uiso 1 1 calc GR . . . .
H34C H 0.0906 0.3400 0.3373 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.0553(5) 0.2062(6) 0.4131(4) 0.065(3) Uani 1 1 d . . . . .
H35A H 0.0768 0.1564 0.4352 0.098 Uiso 1 1 calc GR . . . .
H35B H -0.0205 0.2043 0.4039 0.098 Uiso 1 1 calc GR . . . .
H35C H 0.0707 0.2524 0.4415 0.098 Uiso 1 1 calc GR . . . .
C36 C 0.4898(4) 0.0860(4) 0.3273(3) 0.0306(13) Uani 1 1 d . . . . .
H36 H 0.4491 0.0513 0.2962 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5287(5) 0.0315(4) 0.3848(3) 0.0516(18) Uani 1 1 d . . . . .
H37A H 0.5683 0.0643 0.4162 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.5744 -0.0111 0.3676 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.4677 0.0072 0.4067 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.5865(5) 0.1212(5) 0.2897(3) 0.0501(18) Uani 1 1 d . . . . .
H38A H 0.5619 0.1594 0.2564 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.6253 0.0773 0.2685 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.6331 0.1491 0.3205 0.075 Uiso 1 1 calc GR . . . .
C39 C 0.3911(5) 0.3177(4) 0.2244(3) 0.0436(16) Uani 1 1 d . . . . .
H39A H 0.3618 0.2875 0.2620 0.052 Uiso 1 1 calc R . . . .
H39B H 0.3413 0.3615 0.2129 0.052 Uiso 1 1 calc R . . . .
C40 C 0.4995(6) 0.3529(5) 0.2419(4) 0.066(2) Uani 1 1 d . . . . .
H40A H 0.4957 0.4124 0.2451 0.079 Uiso 1 1 calc R . . . .
H40B H 0.5245 0.3311 0.2842 0.079 Uiso 1 1 calc R . . . .
C41 C 0.5732(6) 0.3278(5) 0.1868(4) 0.069(3) Uani 1 1 d . . . . .
H41A H 0.6245 0.2870 0.2023 0.082 Uiso 1 1 calc R . . . .
H41B H 0.6126 0.3750 0.1698 0.082 Uiso 1 1 calc R . . . .
C42 C 0.5017(4) 0.2925(5) 0.1337(3) 0.0456(17) Uani 1 1 d . . . . .
H42A H 0.4830 0.3341 0.1010 0.055 Uiso 1 1 calc R . . . .
H42B H 0.5371 0.2472 0.1111 0.055 Uiso 1 1 calc R . . . .
C43 C 0.4536(4) 0.0654(4) 0.1396(3) 0.0340(15) Uani 1 1 d . . . . .
H43A H 0.4161 0.0141 0.1483 0.041 Uiso 1 1 calc R . . . .
H43B H 0.4552 0.0974 0.1804 0.041 Uiso 1 1 calc R . . . .
C44 C 0.5647(5) 0.0489(5) 0.1157(4) 0.059(2) Uani 1 1 d . . . . .
H44A H 0.5921 -0.0021 0.1342 0.071 Uiso 1 1 calc R . . . .
H44B H 0.6129 0.0935 0.1279 0.071 Uiso 1 1 calc R . . . .
C45 C 0.5533(5) 0.0431(5) 0.0420(4) 0.056(2) Uani 1 1 d . . . . .
H45A H 0.5346 -0.0125 0.0285 0.067 Uiso 1 1 calc R . . . .
H45B H 0.6194 0.0591 0.0197 0.067 Uiso 1 1 calc R . . . .
C46 C 0.4633(4) 0.1024(4) 0.0262(3) 0.0386(15) Uani 1 1 d . . . . .
H46A H 0.4923 0.1553 0.0127 0.046 Uiso 1 1 calc R . . . .
H46B H 0.4189 0.0812 -0.0098 0.046 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 O1 2.132(3) . ?
Er1 O2 2.429(4) . ?
Er1 O3 2.408(4) . ?
Er1 C1 2.569(5) . ?
Er1 C2 2.558(5) . ?
Er1 C3 2.556(5) . ?
Er1 C4 2.556(5) . ?
Er1 C5 2.573(6) . ?
Er1 C6 2.629(5) . ?
Er1 C7 2.635(5) . ?
Er1 C8 2.603(5) . ?
O1 C9 1.327(5) . ?
O2 C39 1.427(7) . ?
O2 C42 1.453(6) . ?
O3 C43 1.445(6) . ?
O3 C46 1.460(6) . ?
C1 C2 1.402(8) . ?
C1 C8 1.425(9) . ?
C2 C3 1.402(8) . ?
C3 C4 1.390(8) . ?
C4 C5 1.405(7) . ?
C5 C6 1.392(8) . ?
C6 C7 1.401(8) . ?
C7 C8 1.392(8) . ?
C9 C10 1.418(7) . ?
C9 C14 1.423(6) . ?
C10 C11 1.383(7) . ?
C10 C15 1.503(7) . ?
C11 C12 1.379(7) . ?
C12 C13 1.379(8) . ?
C13 C14 1.391(6) . ?
C14 C27 1.490(7) . ?
C15 C16 1.412(7) . ?
C15 C20 1.407(7) . ?
C16 C17 1.396(8) . ?
C16 C21 1.524(8) . ?
C17 C18 1.372(8) . ?
C18 C19 1.374(8) . ?
C19 C20 1.386(7) . ?
C20 C24 1.521(7) . ?
C21 C22 1.505(9) . ?
C21 C23 1.517(8) . ?
C24 C25 1.513(7) . ?
C24 C26 1.517(7) . ?
C27 C28 1.405(7) . ?
C27 C32 1.408(7) . ?
C28 C29 1.391(7) . ?
C28 C33 1.524(8) . ?
C29 C30 1.367(8) . ?
C30 C31 1.389(8) . ?
C31 C32 1.386(8) . ?
C32 C36 1.516(7) . ?
C33 C34 1.541(8) . ?
C33 C35 1.514(9) . ?
C36 C37 1.532(8) . ?
C36 C38 1.529(8) . ?
C39 C40 1.504(9) . ?
C40 C41 1.490(11) . ?
C41 C42 1.499(9) . ?
C43 C44 1.484(8) . ?
C44 C45 1.486(10) . ?
C45 C46 1.509(8) . ?

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
O1 Er1 O2 86.79(12) . . ?
O1 Er1 O3 86.82(12) . . ?
O1 Er1 C1 113.23(17) . . ?
O1 Er1 C2 96.47(16) . . ?
O1 Er1 C3 94.55(15) . . ?
O1 Er1 C4 107.32(15) . . ?
O1 Er1 C5 130.91(15) . . ?
O1 Er1 C6 159.74(16) . . ?
O1 Er1 C7 169.36(17) . . ?
O1 Er1 C8 139.95(16) . . ?
O2 Er1 C1 91.80(16) . . ?
O2 Er1 C2 118.79(17) . . ?
O2 Er1 C3 150.58(17) . . ?
O2 Er1 C4 165.89(15) . . ?
O2 Er1 C5 136.19(15) . . ?
O2 Er1 C6 106.83(16) . . ?
O2 Er1 C7 85.29(16) . . ?
O2 Er1 C8 78.66(18) . . ?
O3 Er1 O2 76.04(12) . . ?
O3 Er1 C1 156.21(16) . . ?
O3 Er1 C2 164.88(16) . . ?
O3 Er1 C3 133.37(17) . . ?
O3 Er1 C4 104.12(15) . . ?
O3 Er1 C5 83.84(14) . . ?
O3 Er1 C6 82.20(14) . . ?
O3 Er1 C7 98.12(16) . . ?
O3 Er1 C8 124.3(2) . . ?
C1 Er1 C5 91.52(18) . . ?
C1 Er1 C6 81.92(19) . . ?
C1 Er1 C7 60.0(2) . . ?
C1 Er1 C8 32.0(2) . . ?
C2 Er1 C1 31.75(18) . . ?
C2 Er1 C5 82.88(18) . . ?
C2 Er1 C6 90.06(18) . . ?
C2 Er1 C7 81.20(18) . . ?
C2 Er1 C8 60.5(2) . . ?
C3 Er1 C1 60.66(19) . . ?
C3 Er1 C2 31.82(18) . . ?
C3 Er1 C4 31.56(18) . . ?
C3 Er1 C5 60.52(17) . . ?
C3 Er1 C6 80.97(17) . . ?
C3 Er1 C7 88.89(17) . . ?
C3 Er1 C8 81.6(2) . . ?
C4 Er1 C1 82.75(18) . . ?
C4 Er1 C2 60.80(19) . . ?
C4 Er1 C5 31.79(17) . . ?
C4 Er1 C6 59.60(18) . . ?
C4 Er1 C7 80.71(18) . . ?
C4 Er1 C8 90.07(19) . . ?
C5 Er1 C6 31.00(17) . . ?
C5 Er1 C7 59.31(19) . . ?
C5 Er1 C8 81.51(18) . . ?
C6 Er1 C7 30.87(18) . . ?
C8 Er1 C6 59.28(18) . . ?
C8 Er1 C7 30.80(19) . . ?
C9 O1 Er1 165.6(3) . . ?
C39 O2 Er1 121.1(3) . . ?
C39 O2 C42 106.9(4) . . ?
C42 O2 Er1 122.3(3) . . ?
C43 O3 Er1 121.6(3) . . ?
C43 O3 C46 108.1(4) . . ?
C46 O3 Er1 129.1(3) . . ?
C2 C1 Er1 73.7(3) . . ?
C2 C1 C8 133.7(6) . . ?
C8 C1 Er1 75.3(3) . . ?
C1 C2 Er1 74.6(3) . . ?
C3 C2 Er1 74.0(3) . . ?
C3 C2 C1 134.7(6) . . ?
C2 C3 Er1 74.2(3) . . ?
C4 C3 Er1 74.2(3) . . ?
C4 C3 C2 135.9(5) . . ?
C3 C4 Er1 74.2(3) . . ?
C3 C4 C5 135.3(5) . . ?
C5 C4 Er1 74.8(3) . . ?
C4 C5 Er1 73.4(3) . . ?
C6 C5 Er1 76.7(3) . . ?
C6 C5 C4 134.4(6) . . ?
C5 C6 Er1 72.3(3) . . ?
C5 C6 C7 134.8(5) . . ?
C7 C6 Er1 74.8(3) . . ?
C6 C7 Er1 74.3(3) . . ?
C8 C7 Er1 73.3(3) . . ?
C8 C7 C6 135.9(5) . . ?
C1 C8 Er1 72.7(3) . . ?
C7 C8 Er1 75.9(3) . . ?
C7 C8 C1 135.2(6) . . ?
O1 C9 C10 121.4(4) . . ?
O1 C9 C14 121.0(4) . . ?
C10 C9 C14 117.6(4) . . ?
C9 C10 C15 124.0(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 C15 115.8(5) . . ?
C12 C11 C10 122.3(5) . . ?
C11 C12 C13 118.0(5) . . ?
C12 C13 C14 122.4(5) . . ?
C9 C14 C27 124.3(4) . . ?
C13 C14 C9 119.4(5) . . ?
C13 C14 C27 115.8(4) . . ?
C16 C15 C10 118.9(5) . . ?
C20 C15 C10 120.5(5) . . ?
C20 C15 C16 120.1(5) . . ?
C15 C16 C21 121.6(5) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C21 119.7(5) . . ?
C18 C17 C16 120.9(5) . . ?
C17 C18 C19 120.2(5) . . ?
C18 C19 C20 121.3(5) . . ?
C15 C20 C24 120.4(5) . . ?
C19 C20 C15 118.7(5) . . ?
C19 C20 C24 120.8(5) . . ?
C22 C21 C16 111.4(6) . . ?
C22 C21 C23 108.9(5) . . ?
C23 C21 C16 115.3(5) . . ?
C25 C24 C20 111.9(4) . . ?
C25 C24 C26 109.5(5) . . ?
C26 C24 C20 112.0(5) . . ?
C28 C27 C14 118.9(5) . . ?
C28 C27 C32 119.4(5) . . ?
C32 C27 C14 121.1(5) . . ?
C27 C28 C33 121.0(5) . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 C33 119.5(5) . . ?
C30 C29 C28 120.8(5) . . ?
C29 C30 C31 120.3(5) . . ?
C32 C31 C30 120.3(5) . . ?
C27 C32 C36 121.3(5) . . ?
C31 C32 C27 119.6(5) . . ?
C31 C32 C36 119.1(5) . . ?
C28 C33 C34 111.2(5) . . ?
C35 C33 C28 111.1(5) . . ?
C35 C33 C34 111.0(5) . . ?
C32 C36 C37 111.1(5) . . ?
C32 C36 C38 112.0(5) . . ?
C38 C36 C37 109.9(5) . . ?
O2 C39 C40 107.2(6) . . ?
C41 C40 C39 105.9(6) . . ?
C40 C41 C42 105.4(6) . . ?
O2 C42 C41 105.2(5) . . ?
O3 C43 C44 106.7(5) . . ?
C43 C44 C45 104.1(5) . . ?
C44 C45 C46 103.8(5) . . ?
O3 C46 C45 106.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
