# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_BHIMPz-Gd
_database_code_depnum_ccdc_archive 'CCDC 1827338'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 F36 Gd2 N6 O16'
_chemical_formula_weight         1981.39

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.295(7)
_cell_length_b                   12.432(7)
_cell_length_c                   13.083(7)
_cell_angle_alpha                87.435(7)
_cell_angle_beta                 70.794(7)
_cell_angle_gamma                89.107(7)
_cell_volume                     1886.6(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2751
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      22.48

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.892
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.4503
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11198
_diffrn_reflns_av_unetI/netI     0.0963
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8448
_reflns_number_gt                5926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8448
_refine_ls_number_parameters     661
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003

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
Gd1 Gd 0.50842(3) 0.83581(2) 0.67808(2) 0.04119(12) Uani 1 1 d . U . . .
O1 O 0.5939(3) 0.8134(3) 0.4889(3) 0.0431(9) Uani 1 1 d . U . . .
O7 O 0.6718(4) 0.9290(4) 0.6894(4) 0.0560(11) Uani 1 1 d . U . . .
O5 O 0.6443(4) 0.6894(3) 0.6752(4) 0.0538(11) Uani 1 1 d . U . . .
O2 O 0.3488(4) 0.8308(4) 0.6027(4) 0.0584(12) Uani 1 1 d . U . . .
O8 O 0.5121(5) 1.0264(4) 0.6110(4) 0.0521(11) Uani 1 1 d D U . . .
N1 N 0.6866(4) 0.7523(4) 0.4347(4) 0.0396(11) Uani 1 1 d . U . . .
O6 O 0.5128(4) 0.8132(4) 0.8623(3) 0.0546(11) Uani 1 1 d . U . . .
O3 O 0.3374(4) 0.9063(4) 0.8046(4) 0.0571(12) Uani 1 1 d . U . . .
O4 O 0.4042(4) 0.6754(4) 0.7464(4) 0.0589(12) Uani 1 1 d . U . . .
N3 N 0.5982(4) 0.4888(4) 0.5316(4) 0.0444(12) Uani 1 1 d . U . . .
N2 N 0.7915(5) 0.6103(4) 0.3671(5) 0.0576(14) Uani 1 1 d D U . . .
F5A F 0.153(2) 0.9877(15) 0.9686(16) 0.142(7) Uani 0.721(11) 1 d . U P A 1
C17 C 0.5127(5) 0.4152(4) 0.5679(5) 0.0413(13) Uani 1 1 d . U . . .
C18 C 0.5846(5) 0.5719(4) 0.4676(5) 0.0421(13) Uani 1 1 d . U . . .
C19 C 0.6864(5) 0.6469(5) 0.4259(5) 0.0420(13) Uani 1 1 d . U . . .
F16A F 0.8046(12) 1.1111(10) 0.7366(11) 0.130(5) Uani 0.721(11) 1 d . U P A 1
F18A F 0.8924(13) 0.9985(12) 0.6174(11) 0.098(4) Uani 0.721(11) 1 d . U P A 1
C20 C 0.8004(6) 0.8005(5) 0.3629(5) 0.0537(16) Uani 1 1 d . U . . .
F7A F 0.8040(10) 0.5135(11) 0.6373(9) 0.112(4) Uani 0.721(11) 1 d . U P A 1
C16 C 0.5269(6) 0.3242(5) 0.6433(6) 0.0594(18) Uani 1 1 d . U . . .
H16A H 0.5424 0.2584 0.6053 0.089 Uiso 1 1 calc R U . . .
H16B H 0.4575 0.3165 0.7043 0.089 Uiso 1 1 calc R U . . .
H16C H 0.5899 0.3400 0.6682 0.089 Uiso 1 1 calc R U . . .
C9 C 0.4229(7) 0.5972(5) 0.8035(6) 0.0579(17) Uani 1 1 d . U . . .
F17A F 0.9076(9) 0.9711(12) 0.7807(10) 0.107(4) Uani 0.721(11) 1 d . U P A 1
F13A F 0.4723(13) 0.7185(12) 1.0590(9) 0.120(4) Uani 0.721(11) 1 d . U P A 1
C3 C 0.1822(6) 0.8302(6) 0.7634(6) 0.0658(19) Uani 1 1 d . U . . .
H3 H 0.1051 0.8105 0.7922 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2356(6) 0.8762(6) 0.8305(5) 0.0570(17) Uani 1 1 d . U . . .
C2 C 0.2427(6) 0.8130(6) 0.6531(6) 0.0597(18) Uani 1 1 d . U . . .
F3A F 0.2001(10) 0.6675(9) 0.5639(12) 0.118(4) Uani 0.721(11) 1 d . U P A 1
F8A F 0.7359(15) 0.4737(15) 0.8087(11) 0.150(7) Uani 0.721(11) 1 d . U P A 1
C23 C 0.8794(6) 0.6987(6) 0.3471(6) 0.0604(18) Uani 1 1 d . U . . .
C22 C 0.7796(7) 0.8357(8) 0.2549(7) 0.085(3) Uani 1 1 d . U . . .
H22A H 0.7199 0.8893 0.2689 0.128 Uiso 1 1 calc R U . . .
H22B H 0.7567 0.7744 0.2248 0.128 Uiso 1 1 calc R U . . .
H22C H 0.8494 0.8652 0.2044 0.128 Uiso 1 1 calc R U . . .
C8 C 0.5304(7) 0.5589(6) 0.8042(6) 0.069(2) Uani 1 1 d . U . . .
H8 H 0.5339 0.5011 0.8507 0.082 Uiso 1 1 calc R U . . .
C14 C 0.7217(6) 0.9345(6) 0.7597(6) 0.0584(17) Uani 1 1 d . U . . .
F6A F 0.2165(10) 0.8547(12) 1.0185(8) 0.115(4) Uani 0.721(11) 1 d . U P A 1
C12 C 0.5804(6) 0.8384(5) 0.9116(5) 0.0547(16) Uani 1 1 d . U . . .
C7 C 0.6325(7) 0.6059(6) 0.7364(6) 0.0620(18) Uani 1 1 d . U . . .
F1A F 0.2078(12) 0.8228(11) 0.4858(11) 0.130(4) Uani 0.721(11) 1 d . U P A 1
F2A F 0.0599(10) 0.7707(14) 0.6336(12) 0.138(5) Uani 0.721(11) 1 d . U P A 1
F4A F 0.0582(11) 0.8494(12) 0.9838(10) 0.120(4) Uani 0.721(11) 1 d . U P A 1
C13 C 0.6853(7) 0.8925(7) 0.8676(6) 0.068(2) Uani 1 1 d . U . . .
H13 H 0.7319 0.9010 0.9101 0.082 Uiso 1 1 calc R U . . .
C25 C 0.9696(8) 0.6904(8) 0.2364(8) 0.097(3) Uani 1 1 d . U . . .
H25A H 1.0115 0.6242 0.2339 0.146 Uiso 1 1 calc R U . . .
H25B H 1.0219 0.7500 0.2230 0.146 Uiso 1 1 calc R U . . .
H25C H 0.9328 0.6918 0.1821 0.146 Uiso 1 1 calc R U . . .
F15A F 0.6267(9) 0.7840(11) 1.0704(7) 0.117(4) Uani 0.721(11) 1 d . U P A 1
C6 C 0.7471(9) 0.5518(8) 0.7363(8) 0.085(3) Uani 1 1 d . U . . .
F12A F 0.2348(10) 0.6051(9) 0.9340(12) 0.153(5) Uani 0.721(11) 1 d . U P A 1
C24 C 0.9357(8) 0.6889(10) 0.4385(9) 0.106(3) Uani 1 1 d . U . . .
H24A H 0.8785 0.7019 0.5071 0.159 Uiso 1 1 calc R U . . .
H24B H 0.9964 0.7409 0.4240 0.159 Uiso 1 1 calc R U . . .
H24C H 0.9668 0.6178 0.4404 0.159 Uiso 1 1 calc R U . . .
C10 C 0.3118(10) 0.5386(8) 0.8764(9) 0.092(3) Uani 1 1 d . U . . .
F14A F 0.4771(15) 0.8841(11) 1.0911(8) 0.143(5) Uani 0.721(11) 1 d . U P A 1
C1 C 0.1745(8) 0.7678(9) 0.5851(9) 0.084(3) Uani 1 1 d . U . . .
C5 C 0.1611(9) 0.8943(9) 0.9508(8) 0.085(3) Uani 1 1 d . U . . .
F9A F 0.8211(13) 0.6214(12) 0.7471(16) 0.148(5) Uani 0.721(11) 1 d . U P A 1
F11A F 0.2715(14) 0.4770(17) 0.8237(11) 0.190(7) Uani 0.721(11) 1 d . U P A 1
C21 C 0.8289(8) 0.8972(7) 0.4106(9) 0.098(3) Uani 1 1 d . U . . .
H21A H 0.7694 0.9502 0.4182 0.146 Uiso 1 1 calc R U . . .
H21B H 0.9010 0.9263 0.3640 0.146 Uiso 1 1 calc R U . . .
H21C H 0.8349 0.8781 0.4804 0.146 Uiso 1 1 calc R U . . .
C11 C 0.5409(9) 0.8064(8) 1.0342(7) 0.081(2) Uani 1 1 d . U . . .
C15 C 0.8341(8) 1.0006(9) 0.7218(8) 0.085(3) Uani 1 1 d . U . . .
F10A F 0.3335(10) 0.4742(10) 0.9532(10) 0.164(5) Uani 0.721(11) 1 d . U P A 1
H8WA H 0.469(7) 1.062(9) 0.583(8) 0.18(6) Uiso 1 1 d D . . . .
H8WB H 0.583(3) 1.027(9) 0.573(7) 0.14(5) Uiso 1 1 d D . . . .
H15 H 0.807(5) 0.531(2) 0.353(4) 0.041(15) Uiso 1 1 d D . . . .
F10B F 0.317(2) 0.437(2) 0.869(2) 0.098(8) Uiso 0.279(11) 1 d . . P A 2
F11B F 0.218(2) 0.554(2) 0.832(2) 0.097(7) Uiso 0.279(11) 1 d . . P A 2
F12B F 0.276(2) 0.575(3) 0.966(2) 0.101(8) Uiso 0.279(11) 1 d . . P A 2
F13B F 0.427(3) 0.812(4) 1.078(2) 0.132(11) Uani 0.279(11) 1 d . U P A 2
F14B F 0.577(3) 0.865(3) 1.089(2) 0.124(10) Uani 0.279(11) 1 d . U P A 2
F15B F 0.542(3) 0.700(3) 1.041(3) 0.123(10) Uani 0.279(11) 1 d . U P A 2
F7B F 0.831(3) 0.567(3) 0.658(3) 0.127(12) Uani 0.279(11) 1 d . U P A 2
F8B F 0.731(3) 0.445(2) 0.762(3) 0.103(9) Uani 0.279(11) 1 d . U P A 2
F9B F 0.775(3) 0.601(3) 0.818(2) 0.107(9) Uani 0.279(11) 1 d . U P A 2
F2B F 0.138(3) 0.659(3) 0.628(3) 0.137(12) Uani 0.279(11) 1 d . U P A 2
F1B F 0.083(3) 0.822(2) 0.589(2) 0.090(8) Uani 0.279(11) 1 d . U P A 2
F3B F 0.227(3) 0.753(3) 0.485(3) 0.118(10) Uani 0.279(11) 1 d . U P A 2
F4B F 0.051(3) 0.903(3) 0.955(3) 0.138(13) Uani 0.279(11) 1 d . U P A 2
F5B F 0.161(3) 1.016(3) 0.977(2) 0.062(6) Uani 0.279(11) 1 d . U P A 2
F6B F 0.168(3) 0.810(3) 1.005(3) 0.125(11) Uani 0.279(11) 1 d . U P A 2
F16B F 0.823(3) 1.091(3) 0.694(3) 0.110(8) Uani 0.279(11) 1 d . U P A 2
F17B F 0.882(3) 1.021(2) 0.781(3) 0.086(8) Uani 0.279(11) 1 d . U P A 2
F18B F 0.907(3) 0.951(3) 0.632(3) 0.096(10) Uani 0.279(11) 1 d . 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
Gd1 O4 2.364(4) . ?
Gd1 O1 2.376(4) . ?
Gd1 O7 2.383(4) . ?
Gd1 O3 2.390(5) . ?
Gd1 O6 2.432(4) . ?
Gd1 O5 2.445(4) . ?
Gd1 O2 2.472(5) . ?
Gd1 O8 2.485(5) . ?
O1 N1 1.367(6) . ?
O7 C14 1.267(8) . ?
O5 C7 1.262(8) . ?
O2 C2 1.271(8) . ?
O8 H8WA 0.85(2) . ?
O8 H8WB 0.85(2) . ?
N1 C19 1.320(7) . ?
N1 C20 1.520(8) . ?
O6 C12 1.259(8) . ?
O3 C4 1.243(8) . ?
O4 C9 1.263(8) . ?
N3 C18 1.344(8) . ?
N3 C17 1.353(7) . ?
N2 C19 1.352(8) . ?
N2 C23 1.507(9) . ?
N2 H15 1.02(2) . ?
F5A C5 1.191(19) . ?
C17 C18 1.423(9) 2_666 ?
C17 C16 1.514(8) . ?
C18 C17 1.423(9) 2_666 ?
C18 C19 1.509(8) . ?
F16A C15 1.421(19) . ?
F18A C15 1.318(17) . ?
C20 C21 1.476(10) . ?
C20 C22 1.560(11) . ?
C20 C23 1.562(10) . ?
F7A C6 1.357(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C9 C8 1.402(11) . ?
C9 C10 1.555(12) . ?
F17A C15 1.402(15) . ?
F13A C11 1.352(15) . ?
C3 C4 1.402(10) . ?
C3 C2 1.413(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.563(11) . ?
C2 C1 1.536(11) . ?
F3A C1 1.301(13) . ?
F8A C6 1.302(16) . ?
C23 C25 1.513(10) . ?
C23 C24 1.567(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 C7 1.396(11) . ?
C8 H8 0.9300 . ?
C14 C13 1.411(10) . ?
C14 C15 1.543(11) . ?
F6A C5 1.356(15) . ?
C12 C13 1.397(10) . ?
C12 C11 1.551(10) . ?
C7 C6 1.551(12) . ?
F1A C1 1.379(16) . ?
F2A C1 1.342(15) . ?
F4A C5 1.319(16) . ?
C13 H13 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F15A C11 1.312(13) . ?
C6 F7B 1.20(4) . ?
C6 F9A 1.311(16) . ?
C6 F8B 1.36(3) . ?
C6 F9B 1.40(3) . ?
F12A C10 1.308(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C10 F12B 1.22(3) . ?
C10 F11A 1.262(14) . ?
C10 F10B 1.28(3) . ?
C10 F10A 1.349(15) . ?
C10 F11B 1.46(3) . ?
F14A C11 1.326(14) . ?
C1 F3B 1.28(3) . ?
C1 F1B 1.29(3) . ?
C1 F2B 1.46(3) . ?
C5 F6B 1.25(4) . ?
C5 F4B 1.33(4) . ?
C5 F5B 1.56(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C11 F14B 1.23(3) . ?
C11 F13B 1.33(3) . ?
C11 F15B 1.33(3) . ?
C15 F17B 1.16(3) . ?
C15 F16B 1.18(4) . ?
C15 F18B 1.38(4) . ?
F16B F17B 1.74(5) . ?

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
O4 Gd1 O1 105.17(15) . . ?
O4 Gd1 O7 139.40(16) . . ?
O1 Gd1 O7 92.83(15) . . ?
O4 Gd1 O3 79.34(17) . . ?
O1 Gd1 O3 140.16(16) . . ?
O7 Gd1 O3 109.38(17) . . ?
O4 Gd1 O6 75.66(16) . . ?
O1 Gd1 O6 150.77(16) . . ?
O7 Gd1 O6 71.41(15) . . ?
O3 Gd1 O6 69.07(16) . . ?
O4 Gd1 O5 71.04(16) . . ?
O1 Gd1 O5 78.60(14) . . ?
O7 Gd1 O5 77.54(17) . . ?
O3 Gd1 O5 137.24(16) . . ?
O6 Gd1 O5 74.09(15) . . ?
O4 Gd1 O2 72.62(16) . . ?
O1 Gd1 O2 73.41(15) . . ?
O7 Gd1 O2 147.98(16) . . ?
O3 Gd1 O2 70.37(16) . . ?
O6 Gd1 O2 132.01(16) . . ?
O5 Gd1 O2 125.53(16) . . ?
O4 Gd1 O8 149.48(17) . . ?
O1 Gd1 O8 80.19(15) . . ?
O7 Gd1 O8 68.47(17) . . ?
O3 Gd1 O8 78.09(17) . . ?
O6 Gd1 O8 114.32(16) . . ?
O5 Gd1 O8 138.62(17) . . ?
O2 Gd1 O8 80.58(17) . . ?
N1 O1 Gd1 129.6(3) . . ?
C14 O7 Gd1 135.3(4) . . ?
C7 O5 Gd1 129.7(5) . . ?
C2 O2 Gd1 128.1(4) . . ?
Gd1 O8 H8WA 132(9) . . ?
Gd1 O8 H8WB 96(7) . . ?
H8WA O8 H8WB 114(4) . . ?
C19 N1 O1 125.8(5) . . ?
C19 N1 C20 110.7(5) . . ?
O1 N1 C20 123.0(5) . . ?
C12 O6 Gd1 136.0(4) . . ?
C4 O3 Gd1 130.5(5) . . ?
C9 O4 Gd1 131.3(5) . . ?
C18 N3 C17 118.3(5) . . ?
C19 N2 C23 109.9(5) . . ?
C19 N2 H15 122(3) . . ?
C23 N2 H15 127(3) . . ?
N3 C17 C18 117.9(5) . 2_666 ?
N3 C17 C16 117.8(5) . . ?
C18 C17 C16 124.2(5) 2_666 . ?
N3 C18 C17 123.8(5) . 2_666 ?
N3 C18 C19 114.9(5) . . ?
C17 C18 C19 121.1(5) 2_666 . ?
N1 C19 N2 111.6(5) . . ?
N1 C19 C18 127.3(5) . . ?
N2 C19 C18 121.0(5) . . ?
C21 C20 N1 110.9(6) . . ?
C21 C20 C22 108.4(7) . . ?
N1 C20 C22 104.9(6) . . ?
C21 C20 C23 120.5(7) . . ?
N1 C20 C23 100.4(5) . . ?
C22 C20 C23 110.6(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C9 C8 126.9(7) . . ?
O4 C9 C10 113.9(8) . . ?
C8 C9 C10 119.2(7) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O3 C4 C3 127.0(7) . . ?
O3 C4 C5 115.1(7) . . ?
C3 C4 C5 118.0(7) . . ?
O2 C2 C3 127.1(6) . . ?
O2 C2 C1 115.4(7) . . ?
C3 C2 C1 117.5(7) . . ?
N2 C23 C25 110.6(6) . . ?
N2 C23 C20 100.9(5) . . ?
C25 C23 C20 115.8(7) . . ?
N2 C23 C24 108.2(6) . . ?
C25 C23 C24 110.9(7) . . ?
C20 C23 C24 109.9(7) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 C9 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
O7 C14 C13 128.6(7) . . ?
O7 C14 C15 114.4(7) . . ?
C13 C14 C15 116.9(7) . . ?
O6 C12 C13 126.8(6) . . ?
O6 C12 C11 115.7(7) . . ?
C13 C12 C11 117.5(7) . . ?
O5 C7 C8 128.1(7) . . ?
O5 C7 C6 114.7(7) . . ?
C8 C7 C6 117.2(7) . . ?
C12 C13 C14 121.0(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F8A C6 F9A 108.4(13) . . ?
F8A C6 F7A 108.4(12) . . ?
F9A C6 F7A 101.8(13) . . ?
F7B C6 F8B 111(3) . . ?
F7B C6 F9B 103(2) . . ?
F8B C6 F9B 109(2) . . ?
F7B C6 C7 118.2(18) . . ?
F8A C6 C7 114.9(11) . . ?
F9A C6 C7 112.2(10) . . ?
F7A C6 C7 110.3(8) . . ?
F8B C6 C7 110.3(17) . . ?
F9B C6 C7 104.8(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F12B C10 F10B 118(2) . . ?
F11A C10 F12A 112.8(16) . . ?
F11A C10 F10A 105.1(13) . . ?
F12A C10 F10A 102.4(12) . . ?
F12B C10 F11B 105.0(18) . . ?
F10B C10 F11B 95.5(18) . . ?
F12B C10 C9 111.7(16) . . ?
F11A C10 C9 112.2(10) . . ?
F10B C10 C9 113.5(14) . . ?
F12A C10 C9 112.5(9) . . ?
F10A C10 C9 111.2(10) . . ?
F11B C10 C9 111.0(12) . . ?
F3B C1 F1B 106(2) . . ?
F3A C1 F2A 105.9(11) . . ?
F3A C1 F1A 105.4(11) . . ?
F2A C1 F1A 111.7(12) . . ?
F3B C1 F2B 102(2) . . ?
F1B C1 F2B 107(2) . . ?
F3B C1 C2 118.7(15) . . ?
F1B C1 C2 114.3(14) . . ?
F3A C1 C2 111.7(9) . . ?
F2A C1 C2 113.7(9) . . ?
F1A C1 C2 108.2(9) . . ?
F2B C1 C2 107.3(15) . . ?
F5A C5 F4A 109.9(15) . . ?
F6B C5 F4B 107(2) . . ?
F5A C5 F6A 102.8(14) . . ?
F4A C5 F6A 106.4(11) . . ?
F6B C5 F5B 131(2) . . ?
F4B C5 F5B 90(2) . . ?
F6B C5 C4 107.0(18) . . ?
F5A C5 C4 111.0(13) . . ?
F4A C5 C4 115.8(10) . . ?
F4B C5 C4 108(2) . . ?
F6A C5 C4 110.1(8) . . ?
F5B C5 C4 110.6(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F15A C11 F14A 109.4(12) . . ?
F14B C11 F13B 104(2) . . ?
F14B C11 F15B 125(2) . . ?
F13B C11 F15B 94(2) . . ?
F15A C11 F13A 106.2(10) . . ?
F14A C11 F13A 105.0(12) . . ?
F14B C11 C12 114.5(16) . . ?
F15A C11 C12 113.3(9) . . ?
F14A C11 C12 110.2(9) . . ?
F13B C11 C12 110.8(15) . . ?
F15B C11 C12 105.8(16) . . ?
F13A C11 C12 112.3(9) . . ?
F17B C15 F16B 96(2) . . ?
F17B C15 F18B 111(3) . . ?
F16B C15 F18B 107(2) . . ?
F18A C15 F17A 109.1(11) . . ?
F18A C15 F16A 102.9(12) . . ?
F17A C15 F16A 109.1(11) . . ?
F17B C15 C14 121.7(18) . . ?
F16B C15 C14 114(2) . . ?
F18A C15 C14 115.2(9) . . ?
F18B C15 C14 106.4(18) . . ?
F17A C15 C14 112.0(9) . . ?
F16A C15 C14 108.1(9) . . ?
C15 F16B F17B 41.5(16) . . ?
C15 F17B F16B 42.5(16) . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -1.907
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_BHIMPz-Yb
_database_code_depnum_ccdc_archive 'CCDC 1827344'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 F36 N6 O16 Yb2'
_chemical_formula_weight         2012.97

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0282(15)
_cell_length_b                   12.1219(16)
_cell_length_c                   12.7435(16)
_cell_angle_alpha                87.574(2)
_cell_angle_beta                 69.902(2)
_cell_angle_gamma                88.337(2)
_cell_volume                     1743.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5833
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.01

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.828
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3784
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15306
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         27.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7490
_reflns_number_gt                6724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.0515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7490
_refine_ls_number_parameters     568
_refine_ls_number_restraints     370
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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
Yb1 Yb 0.50792(2) 0.83628(2) 0.67868(2) 0.01519(7) Uani 1 1 d . U . . .
O1 O 0.5930(2) 0.8165(2) 0.4908(2) 0.0172(6) Uani 1 1 d . U . . .
O7 O 0.6705(3) 0.9257(2) 0.6861(2) 0.0222(7) Uani 1 1 d . U . . .
O2 O 0.6441(3) 0.6911(2) 0.6714(2) 0.0233(7) Uani 1 1 d . U . . .
O8 O 0.5102(3) 1.0218(2) 0.6129(3) 0.0201(6) Uani 1 1 d D U . . .
O6 O 0.5103(3) 0.8099(3) 0.8599(2) 0.0229(7) Uani 1 1 d . U . . .
O4 O 0.3512(3) 0.8349(3) 0.6053(3) 0.0237(7) Uani 1 1 d . U . . .
N1 N 0.6869(3) 0.7531(3) 0.4340(3) 0.0162(7) Uani 1 1 d . U . . .
F4 F 0.1560(3) 1.0088(3) 0.9792(3) 0.0538(9) Uani 1 1 d . U . . .
O5 O 0.3418(3) 0.9109(3) 0.8075(2) 0.0231(7) Uani 1 1 d . U . . .
F11 F 0.9015(3) 0.9842(4) 0.7785(3) 0.0551(10) Uani 1 1 d . U . . .
O3 O 0.4023(3) 0.6807(2) 0.7448(3) 0.0251(7) Uani 1 1 d . U . . .
F10 F 0.8017(3) 1.1094(3) 0.7251(3) 0.0601(10) Uani 1 1 d . U . . .
F12 F 0.8982(3) 0.9860(3) 0.6127(2) 0.0540(10) Uani 1 1 d . U . . .
F5 F 0.2203(3) 0.8552(3) 1.0260(3) 0.0600(11) Uani 1 1 d . U . . .
N3 N 0.5987(3) 0.4873(3) 0.5328(3) 0.0187(7) Uani 1 1 d . U . . .
F18 F 0.8087(3) 0.5134(4) 0.6319(4) 0.0710(12) Uani 1 1 d . U . . .
N2 N 0.7970(3) 0.6093(3) 0.3662(3) 0.0238(8) Uani 1 1 d D U . . .
F2 F 0.2114(4) 0.8155(5) 0.4857(4) 0.0818(15) Uani 1 1 d . U . . .
F6 F 0.0589(3) 0.8611(4) 0.9933(3) 0.0644(11) Uani 1 1 d . U . . .
F9A F 0.6208(16) 0.7949(15) 1.0773(16) 0.062(4) Uani 0.66(2) 1 d . U P A 1
C5 C 0.8004(4) 0.8026(3) 0.3580(4) 0.0189(9) Uani 1 1 d . U . . .
F3 F 0.0611(3) 0.7939(4) 0.6298(4) 0.0798(14) Uani 1 1 d . U . . .
F1 F 0.1905(4) 0.6661(3) 0.5800(4) 0.0792(14) Uani 1 1 d . U . . .
C1 C 0.7809(4) 0.8330(4) 0.2474(4) 0.0295(11) Uani 1 1 d . U . . .
H1A H 0.7177 0.8867 0.2604 0.044 Uiso 1 1 calc R U . . .
H1B H 0.7605 0.7681 0.2179 0.044 Uiso 1 1 calc R U . . .
H1C H 0.8521 0.8633 0.1948 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5851(4) 0.5728(3) 0.4678(3) 0.0182(8) Uani 1 1 d . U . . .
F17 F 0.7365(4) 0.4656(4) 0.8002(4) 0.1002(19) Uani 1 1 d . U . . .
F7A F 0.4573(11) 0.8737(13) 1.0927(10) 0.069(4) Uani 0.66(2) 1 d . U P A 1
C7 C 0.6880(4) 0.6468(3) 0.4258(3) 0.0180(8) Uani 1 1 d . U . . .
F8A F 0.4821(14) 0.7031(8) 1.0512(10) 0.060(3) Uani 0.66(2) 1 d . U P A 1
C6 C 0.8849(4) 0.6991(4) 0.3476(4) 0.0242(10) Uani 1 1 d . U . . .
C13 C 0.1803(4) 0.8357(4) 0.7708(4) 0.0269(10) Uani 1 1 d . U . . .
H13 H 0.1011 0.8164 0.8016 0.032 Uiso 1 1 calc R U . . .
C9 C 0.5125(4) 0.4132(3) 0.5668(3) 0.0171(8) Uani 1 1 d . U . . .
C12 C 0.2431(4) 0.8189(4) 0.6586(4) 0.0250(10) Uani 1 1 d . U . . .
C17 C 0.5789(4) 0.8330(3) 0.9091(4) 0.0211(9) Uani 1 1 d . U . . .
C10 C 0.5261(4) 0.3211(4) 0.6436(4) 0.0272(10) Uani 1 1 d . U . . .
H10A H 0.5577 0.2568 0.6012 0.041 Uiso 1 1 calc R U . . .
H10B H 0.4502 0.3045 0.6984 0.041 Uiso 1 1 calc R U . . .
H10C H 0.5790 0.3428 0.6805 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7489(5) 0.5495(5) 0.7314(5) 0.0387(13) Uani 1 1 d . U . . .
C18 C 0.6859(4) 0.8873(4) 0.8643(4) 0.0309(11) Uani 1 1 d . U . . .
H18 H 0.7341 0.8940 0.9072 0.037 Uiso 1 1 calc R U . . .
F16 F 0.8194(5) 0.6197(4) 0.7520(6) 0.112(2) Uani 1 1 d . U . . .
C22 C 0.4219(4) 0.6004(4) 0.8026(4) 0.0265(10) Uani 1 1 d . U . . .
C19 C 0.7213(4) 0.9316(4) 0.7558(4) 0.0243(10) Uani 1 1 d . U . . .
F15A F 0.2352(12) 0.6148(9) 0.9369(12) 0.080(4) Uani 0.66(2) 1 d . U P A 1
C14 C 0.2374(4) 0.8819(4) 0.8372(4) 0.0251(10) Uani 1 1 d . U . . .
C2 C 0.8293(4) 0.9027(4) 0.4077(5) 0.0364(12) Uani 1 1 d . U . . .
H2A H 0.7707 0.9593 0.4118 0.055 Uiso 1 1 calc R U . . .
H2B H 0.9058 0.9289 0.3616 0.055 Uiso 1 1 calc R U . . .
H2C H 0.8301 0.8840 0.4814 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9372(5) 0.6909(5) 0.4402(5) 0.0415(14) Uani 1 1 d . U . . .
H4A H 0.8775 0.7098 0.5096 0.062 Uiso 1 1 calc R U . . .
H4B H 1.0019 0.7410 0.4233 0.062 Uiso 1 1 calc R U . . .
H4C H 0.9653 0.6169 0.4463 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6344(4) 0.6068(4) 0.7334(4) 0.0257(10) Uani 1 1 d . U . . .
C3 C 0.9797(4) 0.6872(5) 0.2335(4) 0.0395(13) Uani 1 1 d . U . . .
H3A H 1.0201 0.6175 0.2313 0.059 Uiso 1 1 calc R U . . .
H3B H 1.0353 0.7459 0.2202 0.059 Uiso 1 1 calc R U . . .
H3C H 0.9436 0.6908 0.1769 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5274(4) 0.5589(4) 0.8044(4) 0.0298(11) Uani 1 1 d . U . . .
H23 H 0.5295 0.4992 0.8520 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1741(5) 0.7717(5) 0.5891(5) 0.0359(12) Uani 1 1 d . U . . .
F13A F 0.2627(12) 0.4874(14) 0.8214(7) 0.096(5) Uani 0.66(2) 1 d . U P A 1
C16 C 0.5370(5) 0.8010(5) 1.0347(4) 0.0357(12) Uani 1 1 d . U . . .
C15 C 0.1665(5) 0.9020(5) 0.9596(4) 0.0342(12) Uani 1 1 d . U . . .
C20 C 0.8306(5) 1.0022(5) 0.7192(4) 0.0354(12) Uani 1 1 d . U . . .
F14A F 0.3279(7) 0.4710(8) 0.9532(9) 0.072(3) Uani 0.66(2) 1 d . U P A 1
C21 C 0.3061(5) 0.5422(5) 0.8781(5) 0.0457(14) Uani 1 1 d . U . . .
H8WB H 0.462(3) 1.061(3) 0.592(3) 0.008(10) Uiso 1 1 d D . . . .
H8WA H 0.571(3) 1.055(4) 0.609(5) 0.040(17) Uiso 1 1 d D . . . .
H14 H 0.796(5) 0.5273(17) 0.370(4) 0.039(15) Uiso 1 1 d D . . . .
F8B F 0.454(3) 0.730(2) 1.075(2) 0.075(8) Uani 0.34(2) 1 d . U P A 2
F7B F 0.506(3) 0.888(3) 1.091(3) 0.089(9) Uani 0.34(2) 1 d . U P A 2
F9B F 0.623(4) 0.762(3) 1.066(4) 0.064(9) Uani 0.34(2) 1 d . U P A 2
F14B F 0.3108(13) 0.4385(12) 0.884(3) 0.090(8) Uani 0.34(2) 1 d . U P A 2
F13B F 0.2201(13) 0.5535(17) 0.8247(16) 0.065(5) Uani 0.34(2) 1 d . U P A 2
F15B F 0.241(3) 0.592(2) 0.9678(19) 0.080(8) Uani 0.34(2) 1 d . 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
Yb1 O3 2.270(3) . ?
Yb1 O1 2.277(3) . ?
Yb1 O7 2.295(3) . ?
Yb1 O5 2.296(3) . ?
Yb1 O6 2.328(3) . ?
Yb1 O2 2.352(3) . ?
Yb1 O8 2.364(3) . ?
Yb1 O4 2.375(3) . ?
O1 N1 1.351(4) . ?
O7 C19 1.244(5) . ?
O2 C24 1.249(5) . ?
O8 H8WB 0.845(18) . ?
O8 H8WA 0.831(19) . ?
O6 C17 1.239(5) . ?
O4 C12 1.259(5) . ?
N1 C7 1.296(5) . ?
N1 C5 1.501(5) . ?
F4 C15 1.323(6) . ?
O5 C14 1.237(5) . ?
F11 C20 1.329(6) . ?
O3 C22 1.262(5) . ?
F10 C20 1.334(7) . ?
F12 C20 1.340(6) . ?
F5 C15 1.331(6) . ?
N3 C9 1.334(5) . ?
N3 C8 1.341(5) . ?
F18 C25 1.310(7) . ?
N2 C7 1.347(5) . ?
N2 C6 1.493(6) . ?
N2 H14 0.99(2) . ?
F2 C11 1.329(7) . ?
F6 C15 1.320(6) . ?
F9A C16 1.30(2) . ?
C5 C2 1.494(6) . ?
C5 C1 1.535(6) . ?
C5 C6 1.572(6) . ?
F3 C11 1.302(6) . ?
F1 C11 1.293(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 C9 1.393(6) 2_666 ?
C8 C7 1.480(6) . ?
F17 C25 1.292(6) . ?
F7A C16 1.327(14) . ?
F8A C16 1.348(12) . ?
C6 C4 1.515(6) . ?
C6 C3 1.518(7) . ?
C13 C12 1.390(7) . ?
C13 C14 1.401(7) . ?
C13 H13 0.9300 . ?
C9 C8 1.393(6) 2_666 ?
C9 C10 1.496(5) . ?
C12 C11 1.541(7) . ?
C17 C18 1.389(6) . ?
C17 C16 1.540(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C25 F16 1.315(7) . ?
C25 C24 1.517(7) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9300 . ?
C22 C23 1.359(7) . ?
C22 C21 1.563(7) . ?
C19 C20 1.514(6) . ?
F15A C21 1.279(14) . ?
C14 C15 1.524(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 C23 1.418(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C23 H23 0.9300 . ?
F13A C21 1.247(10) . ?
C16 F7B 1.27(4) . ?
C16 F8B 1.29(3) . ?
C16 F9B 1.31(4) . ?
F14A C21 1.348(9) . ?
C21 F14B 1.256(15) . ?
C21 F15B 1.30(3) . ?
C21 F13B 1.421(16) . ?

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
O3 Yb1 O1 105.57(11) . . ?
O3 Yb1 O7 140.88(10) . . ?
O1 Yb1 O7 91.69(10) . . ?
O3 Yb1 O5 80.06(11) . . ?
O1 Yb1 O5 140.55(10) . . ?
O7 Yb1 O5 108.44(11) . . ?
O3 Yb1 O6 75.46(11) . . ?
O1 Yb1 O6 150.97(10) . . ?
O7 Yb1 O6 72.93(10) . . ?
O5 Yb1 O6 68.47(10) . . ?
O3 Yb1 O2 72.64(11) . . ?
O1 Yb1 O2 78.62(10) . . ?
O7 Yb1 O2 76.95(11) . . ?
O5 Yb1 O2 137.97(10) . . ?
O6 Yb1 O2 74.05(11) . . ?
O3 Yb1 O8 147.93(10) . . ?
O1 Yb1 O8 79.02(10) . . ?
O7 Yb1 O8 68.94(10) . . ?
O5 Yb1 O8 77.37(11) . . ?
O6 Yb1 O8 115.93(11) . . ?
O2 Yb1 O8 138.23(10) . . ?
O3 Yb1 O4 71.85(10) . . ?
O1 Yb1 O4 73.23(10) . . ?
O7 Yb1 O4 147.27(10) . . ?
O5 Yb1 O4 71.74(11) . . ?
O6 Yb1 O4 131.79(10) . . ?
O2 Yb1 O4 125.85(11) . . ?
O8 Yb1 O4 79.58(10) . . ?
N1 O1 Yb1 129.2(2) . . ?
C19 O7 Yb1 135.5(3) . . ?
C24 O2 Yb1 129.9(3) . . ?
Yb1 O8 H8WB 133(3) . . ?
Yb1 O8 H8WA 114(3) . . ?
H8WB O8 H8WA 113(3) . . ?
C17 O6 Yb1 135.4(3) . . ?
C12 O4 Yb1 127.4(3) . . ?
C7 N1 O1 126.3(3) . . ?
C7 N1 C5 111.4(3) . . ?
O1 N1 C5 121.8(3) . . ?
C14 O5 Yb1 129.9(3) . . ?
C22 O3 Yb1 129.8(3) . . ?
C9 N3 C8 117.5(3) . . ?
C7 N2 C6 109.9(4) . . ?
C7 N2 H14 108(3) . . ?
C6 N2 H14 138(3) . . ?
C2 C5 N1 110.7(4) . . ?
C2 C5 C1 110.8(4) . . ?
N1 C5 C1 106.1(3) . . ?
C2 C5 C6 117.0(4) . . ?
N1 C5 C6 99.2(3) . . ?
C1 C5 C6 112.0(4) . . ?
C5 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C8 C9 123.5(4) . 2_666 ?
N3 C8 C7 114.6(4) . . ?
C9 C8 C7 121.7(4) 2_666 . ?
N1 C7 N2 111.0(4) . . ?
N1 C7 C8 126.9(4) . . ?
N2 C7 C8 122.0(4) . . ?
N2 C6 C4 108.7(4) . . ?
N2 C6 C3 109.0(4) . . ?
C4 C6 C3 111.5(4) . . ?
N2 C6 C5 99.7(3) . . ?
C4 C6 C5 112.2(4) . . ?
C3 C6 C5 114.9(4) . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N3 C9 C8 119.0(4) . 2_666 ?
N3 C9 C10 117.0(4) . . ?
C8 C9 C10 124.0(4) 2_666 . ?
O4 C12 C13 128.5(4) . . ?
O4 C12 C11 114.6(4) . . ?
C13 C12 C11 116.9(4) . . ?
O6 C17 C18 127.2(4) . . ?
O6 C17 C16 115.5(4) . . ?
C18 C17 C16 117.3(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F17 C25 F18 106.2(5) . . ?
F17 C25 F16 108.1(5) . . ?
F18 C25 F16 104.9(5) . . ?
F17 C25 C24 115.1(5) . . ?
F18 C25 C24 111.4(4) . . ?
F16 C25 C24 110.4(5) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O3 C22 C23 128.8(5) . . ?
O3 C22 C21 112.8(4) . . ?
C23 C22 C21 118.4(4) . . ?
O7 C19 C18 128.0(4) . . ?
O7 C19 C20 115.2(4) . . ?
C18 C19 C20 116.6(4) . . ?
O5 C14 C13 127.0(4) . . ?
O5 C14 C15 114.2(4) . . ?
C13 C14 C15 118.8(4) . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C24 C23 126.6(4) . . ?
O2 C24 C25 116.4(4) . . ?
C23 C24 C25 117.0(4) . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
F1 C11 F3 109.4(5) . . ?
F1 C11 F2 106.5(5) . . ?
F3 C11 F2 105.9(5) . . ?
F1 C11 C12 111.3(4) . . ?
F3 C11 C12 112.7(5) . . ?
F2 C11 C12 110.6(4) . . ?
F7B C16 F8B 107.8(18) . . ?
F7B C16 F9B 102(2) . . ?
F8B C16 F9B 104(2) . . ?
F9A C16 F7A 107.2(11) . . ?
F9A C16 F8A 109.2(10) . . ?
F7A C16 F8A 106.5(9) . . ?
F7B C16 C17 109.2(15) . . ?
F8B C16 C17 119.6(12) . . ?
F9B C16 C17 112.3(19) . . ?
F9A C16 C17 114.4(9) . . ?
F7A C16 C17 110.4(6) . . ?
F8A C16 C17 108.9(6) . . ?
F6 C15 F4 107.6(5) . . ?
F6 C15 F5 106.2(4) . . ?
F4 C15 F5 107.1(5) . . ?
F6 C15 C14 113.7(5) . . ?
F4 C15 C14 111.1(4) . . ?
F5 C15 C14 110.8(4) . . ?
F11 C20 F10 106.9(5) . . ?
F11 C20 F12 105.7(4) . . ?
F10 C20 F12 106.3(4) . . ?
F11 C20 C19 114.4(4) . . ?
F10 C20 C19 111.1(4) . . ?
F12 C20 C19 111.9(4) . . ?
F13A C21 F15A 114.0(11) . . ?
F14B C21 F15B 116.9(15) . . ?
F13A C21 F14A 106.7(8) . . ?
F15A C21 F14A 104.9(8) . . ?
F14B C21 F13B 98.0(13) . . ?
F15B C21 F13B 94.5(16) . . ?
F13A C21 C22 111.2(6) . . ?
F14B C21 C22 116.0(9) . . ?
F15A C21 C22 108.7(7) . . ?
F15B C21 C22 117.5(12) . . ?
F14A C21 C22 111.1(5) . . ?
F13B C21 C22 108.8(7) . . ?

_refine_diff_density_max         1.935
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_BHIMPz-Er
_database_code_depnum_ccdc_archive 'CCDC 1827339'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 Er2 F36 N6 O16'
_chemical_formula_weight         2001.41

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.103(2)
_cell_length_b                   12.243(2)
_cell_length_c                   12.904(3)
_cell_angle_alpha                87.243(3)
_cell_angle_beta                 70.457(3)
_cell_angle_gamma                88.897(3)
_cell_volume                     1799.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3853
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.14

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.472
_shelx_estimated_absorpt_T_min   0.544
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.5228
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10652
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         25.880
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6875
_reflns_number_gt                5869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6875
_refine_ls_number_parameters     676
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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 0.49127(2) 0.16505(2) 0.32247(2) 0.03281(9) Uani 1 1 d . U . . .
O1 O 0.4057(3) 0.1853(2) 0.5079(3) 0.0351(7) Uani 1 1 d . U . . .
O7 O 0.3310(3) 0.0731(3) 0.3121(3) 0.0448(9) Uani 1 1 d . U . . .
O2 O 0.3565(3) 0.3091(3) 0.3262(3) 0.0464(9) Uani 1 1 d . U . . .
O8 O 0.4882(3) -0.0215(3) 0.3900(3) 0.0423(8) Uani 1 1 d D U . . .
O3 O 0.5966(3) 0.3216(3) 0.2566(3) 0.0508(9) Uani 1 1 d . U . . .
O4 O 0.6486(3) 0.1671(3) 0.3968(3) 0.0468(9) Uani 1 1 d . U . . .
N1 N 0.3131(3) 0.2474(3) 0.5626(3) 0.0332(9) Uani 1 1 d . U . . .
O6 O 0.4894(3) 0.1907(3) 0.1408(3) 0.0465(9) Uani 1 1 d . U . . .
O5 O 0.6581(3) 0.0917(3) 0.1965(3) 0.0482(9) Uani 1 1 d . U . . .
N3 N 0.4021(3) 0.5118(3) 0.4674(3) 0.0372(9) Uani 1 1 d . U . . .
F11A F 0.8304(11) -0.0054(13) 0.0280(10) 0.086(3) Uani 0.700(12) 1 d . U P A 1
N2 N 0.2066(4) 0.3887(4) 0.6324(4) 0.0472(11) Uani 1 1 d . U . . .
F18A F 0.1091(13) -0.0002(10) 0.3825(10) 0.081(3) Uani 0.700(12) 1 d . U P A 1
F16A F 0.0967(7) 0.0268(9) 0.2214(8) 0.085(3) Uani 0.700(12) 1 d . U P A 1
C7 C 0.3136(4) 0.3528(4) 0.5730(4) 0.0333(10) Uani 1 1 d . U . . .
C9 C 0.4868(4) 0.5860(4) 0.4346(4) 0.0357(11) Uani 1 1 d . U . . .
C8 C 0.4161(4) 0.4269(4) 0.5311(4) 0.0332(10) Uani 1 1 d . U . . .
F3A F 0.1992(11) 0.4903(11) 0.3619(11) 0.108(4) Uani 0.700(12) 1 d . U P A 1
C10 C 0.4742(5) 0.6773(4) 0.3580(5) 0.0528(14) Uani 1 1 d . U . . .
H10A H 0.4049 0.6662 0.3395 0.079 Uiso 1 1 calc R U . . .
H10B H 0.5415 0.6788 0.2923 0.079 Uiso 1 1 calc R U . . .
H10C H 0.4680 0.7456 0.3933 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2000(5) 0.1984(4) 0.6365(4) 0.0439(12) Uani 1 1 d . U . . .
F15A F 0.5132(12) 0.2964(8) -0.0504(8) 0.105(3) Uani 0.700(12) 1 d . U P A 1
C14 C 0.5778(5) 0.4029(4) 0.2002(5) 0.0509(14) Uani 1 1 d . U . . .
F8A F 0.7969(9) 0.3316(10) 0.4328(11) 0.101(3) Uani 0.700(12) 1 d . U P A 1
F17A F 0.2041(10) -0.1122(9) 0.2660(10) 0.113(4) Uani 0.700(12) 1 d . U P A 1
F2A F 0.2660(13) 0.5225(14) 0.1875(10) 0.140(6) Uani 0.700(12) 1 d . U P A 1
C6 C 0.1188(5) 0.3007(5) 0.6522(5) 0.0542(15) Uani 1 1 d . U . . .
C24 C 0.2814(5) 0.0652(5) 0.2422(5) 0.0482(13) Uani 1 1 d . U . . .
C12 C 0.3690(5) 0.3940(4) 0.2639(5) 0.0496(14) Uani 1 1 d . U . . .
C13 C 0.4731(5) 0.4427(5) 0.1980(5) 0.0547(15) Uani 1 1 d . U . . .
H13 H 0.4711 0.5031 0.1521 0.066 Uiso 1 1 calc R U . . .
F7A F 0.7909(12) 0.1778(9) 0.5120(11) 0.117(4) Uani 0.700(12) 1 d . U P A 1
F9A F 0.9391(9) 0.2245(11) 0.3636(10) 0.115(4) Uani 0.700(12) 1 d . U P A 1
C22 C 0.4232(5) 0.1648(5) 0.0917(4) 0.0476(13) Uani 1 1 d . U . . .
F12A F 0.7938(15) 0.1627(11) -0.0162(13) 0.116(6) Uani 0.700(12) 1 d . U P A 1
C18 C 0.8158(5) 0.1674(5) 0.2342(5) 0.0554(15) Uani 1 1 d . U . . .
H18 H 0.8941 0.1876 0.2041 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7552(5) 0.1846(5) 0.3445(5) 0.0490(13) Uani 1 1 d . U . . .
C2 C 0.2215(6) 0.1635(6) 0.7452(5) 0.074(2) Uani 1 1 d . U . . .
H2A H 0.2843 0.1111 0.7304 0.112 Uiso 1 1 calc R U . . .
H2B H 0.1515 0.1313 0.7962 0.112 Uiso 1 1 calc R U . . .
H2C H 0.2421 0.2264 0.7763 0.112 Uiso 1 1 calc R U . . .
C19 C 0.7615(5) 0.1209(5) 0.1690(5) 0.0501(14) Uani 1 1 d . U . . .
F6A F 0.7617(8) 0.3933(7) 0.0613(10) 0.118(4) Uani 0.700(12) 1 d . U P A 1
C23 C 0.3190(5) 0.1082(5) 0.1344(5) 0.0582(16) Uani 1 1 d . U . . .
H23 H 0.2732 0.0985 0.0903 0.070 Uiso 1 1 calc R U . . .
F13A F 0.3798(9) 0.2063(11) -0.0736(7) 0.107(4) Uani 0.700(12) 1 d . U P A 1
F10A F 0.9452(12) 0.1223(12) 0.0214(13) 0.114(5) Uani 0.700(12) 1 d . U P A 1
C3 C 0.0257(5) 0.3101(6) 0.7621(6) 0.081(2) Uani 1 1 d . U . . .
H3A H 0.0615 0.3110 0.8182 0.121 Uiso 1 1 calc R U . . .
H3B H -0.0263 0.2488 0.7762 0.121 Uiso 1 1 calc R U . . .
H3C H -0.0177 0.3766 0.7625 0.121 Uiso 1 1 calc R U . . .
C16 C 0.8248(6) 0.2308(7) 0.4111(7) 0.0741(19) Uani 1 1 d . U . . .
C11 C 0.2545(7) 0.4478(7) 0.2633(7) 0.074(2) Uani 1 1 d . U . . .
C15 C 0.6919(7) 0.4597(6) 0.1279(7) 0.0736(19) Uani 1 1 d . U . . .
F14A F 0.5437(13) 0.1295(11) -0.0867(7) 0.134(5) Uani 0.700(12) 1 d . U P A 1
C25 C 0.1694(6) -0.0009(7) 0.2798(6) 0.074(2) Uani 1 1 d . U . . .
F1A F 0.1779(10) 0.3774(8) 0.2564(14) 0.124(4) Uani 0.700(12) 1 d . U P A 1
F4A F 0.7439(13) 0.5017(15) 0.1837(9) 0.162(6) Uani 0.700(12) 1 d . U P A 1
C21 C 0.4662(7) 0.1981(7) -0.0327(6) 0.0697(18) Uani 1 1 d . U . . .
F5A F 0.6732(8) 0.5353(11) 0.0607(13) 0.155(5) Uani 0.700(12) 1 d . U P A 1
C4 C 0.0626(7) 0.3131(7) 0.5611(7) 0.096(3) Uani 1 1 d . U . . .
H4A H 0.0239 0.3828 0.5655 0.144 Uiso 1 1 calc R U . . .
H4B H 0.0066 0.2558 0.5708 0.144 Uiso 1 1 calc R U . . .
H4C H 0.1225 0.3086 0.4904 0.144 Uiso 1 1 calc R U . . .
C1 C 0.1690(6) 0.1025(6) 0.5869(7) 0.089(3) Uani 1 1 d . U . . .
H1A H 0.1447 0.1265 0.5258 0.133 Uiso 1 1 calc R U . . .
H1B H 0.1060 0.0635 0.6409 0.133 Uiso 1 1 calc R U . . .
H1C H 0.2360 0.0553 0.5617 0.133 Uiso 1 1 calc R U . . .
C20 C 0.8333(6) 0.1000(7) 0.0485(6) 0.0716(19) Uani 1 1 d . U . . .
H8WA H 0.533(3) -0.059(4) 0.416(4) 0.047(16) Uiso 1 1 d D . . . .
H8WB H 0.424(4) -0.053(5) 0.398(7) 0.13(4) Uiso 1 1 d D . . . .
H14 H 0.189(5) 0.461(5) 0.635(5) 0.07(2) Uiso 1 1 d . . . . .
F4B F 0.6885(16) 0.5672(12) 0.149(2) 0.088(6) Uani 0.300(12) 1 d . U P A 2
F6B F 0.7862(13) 0.4369(13) 0.166(2) 0.080(7) Uani 0.300(12) 1 d . U P A 2
F5B F 0.718(3) 0.449(3) 0.0331(17) 0.120(8) Uani 0.300(12) 1 d . U P A 2
F1B F 0.229(2) 0.406(3) 0.181(2) 0.121(8) Uani 0.300(12) 1 d . U P A 2
F2B F 0.268(2) 0.5544(19) 0.238(2) 0.097(8) Uani 0.300(12) 1 d . U P A 2
F3B F 0.171(2) 0.443(3) 0.346(2) 0.108(9) Uani 0.300(12) 1 d . U P A 2
F14B F 0.567(2) 0.236(3) -0.0693(17) 0.105(7) Uani 0.300(12) 1 d . U P A 2
F13B F 0.462(3) 0.117(2) -0.0902(15) 0.105(7) Uani 0.300(12) 1 d . U P A 2
F15B F 0.395(3) 0.269(3) -0.047(2) 0.165(12) Uani 0.300(12) 1 d . U P A 2
F10B F 0.926(3) 0.168(2) 0.012(3) 0.098(9) Uani 0.300(12) 1 d . U P A 2
F12B F 0.769(3) 0.119(3) -0.018(3) 0.095(9) Uani 0.300(12) 1 d . U P A 2
F11B F 0.869(3) 0.009(4) 0.037(3) 0.127(13) Uani 0.300(12) 1 d . U P A 2
F8B F 0.849(3) 0.338(2) 0.380(2) 0.110(9) Uani 0.300(12) 1 d . U P A 2
F9B F 0.916(2) 0.177(2) 0.408(2) 0.091(7) Uani 0.300(12) 1 d . U P A 2
F7B F 0.775(2) 0.239(3) 0.514(2) 0.107(8) Uani 0.300(12) 1 d . U P A 2
F17B F 0.121(2) -0.0253(18) 0.215(2) 0.079(6) Uani 0.300(12) 1 d . U P A 2
F16B F 0.097(3) 0.049(2) 0.373(3) 0.090(9) Uani 0.300(12) 1 d . U P A 2
F18B F 0.175(3) -0.093(3) 0.304(2) 0.105(9) Uani 0.300(12) 1 d . 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 O3 2.287(3) . ?
Er1 O1 2.292(3) . ?
Er1 O7 2.307(3) . ?
Er1 O5 2.324(3) . ?
Er1 O6 2.357(3) . ?
Er1 O2 2.371(3) . ?
Er1 O8 2.402(3) . ?
Er1 O4 2.403(3) . ?
O1 N1 1.350(5) . ?
O7 C24 1.246(6) . ?
O2 C12 1.263(6) . ?
O8 H8WA 0.845(19) . ?
O8 H8WB 0.84(2) . ?
O3 C14 1.267(6) . ?
O4 C17 1.257(6) . ?
N1 C7 1.304(6) . ?
N1 C5 1.498(6) . ?
O6 C22 1.231(6) . ?
O5 C19 1.235(6) . ?
N3 C9 1.329(6) . ?
N3 C8 1.337(6) . ?
F11A C20 1.334(17) . ?
N2 C7 1.343(6) . ?
N2 C6 1.480(7) . ?
N2 H14 0.90(6) . ?
F18A C25 1.281(15) . ?
F16A C25 1.366(12) . ?
C7 C8 1.484(6) . ?
C9 C8 1.391(7) 2_666 ?
C9 C10 1.495(7) . ?
C8 C9 1.391(7) 2_666 ?
F3A C11 1.348(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 C1 1.477(8) . ?
C5 C2 1.549(8) . ?
C5 C6 1.555(8) . ?
F15A C21 1.318(11) . ?
C14 C13 1.357(8) . ?
C14 C15 1.540(9) . ?
F8A C16 1.292(13) . ?
F17A C25 1.420(16) . ?
F2A C11 1.281(13) . ?
C6 C3 1.495(8) . ?
C6 C4 1.543(9) . ?
C24 C23 1.391(8) . ?
C24 C25 1.514(9) . ?
C12 C13 1.389(8) . ?
C12 C11 1.525(8) . ?
C13 H13 0.9300 . ?
F7A C16 1.362(14) . ?
F9A C16 1.315(12) . ?
C22 C23 1.380(8) . ?
C22 C21 1.549(8) . ?
F12A C20 1.306(17) . ?
C18 C19 1.377(9) . ?
C18 C17 1.390(8) . ?
C18 H18 0.9300 . ?
C17 C16 1.522(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C19 C20 1.537(9) . ?
F6A C15 1.292(11) . ?
C23 H23 0.9300 . ?
F13A C21 1.320(11) . ?
F10A C20 1.312(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C16 F9B 1.27(2) . ?
C16 F7B 1.26(3) . ?
C16 F8B 1.36(3) . ?
C11 F3B 1.20(3) . ?
C11 F1A 1.306(12) . ?
C11 F2B 1.33(2) . ?
C11 F1B 1.33(3) . ?
C15 F5B 1.17(2) . ?
C15 F4A 1.237(13) . ?
C15 F5A 1.305(11) . ?
C15 F4B 1.355(18) . ?
C15 F6B 1.40(2) . ?
F14A C21 1.289(12) . ?
C25 F18B 1.16(3) . ?
C25 F17B 1.22(3) . ?
C25 F16B 1.39(3) . ?
C21 F14B 1.24(2) . ?
C21 F15B 1.26(3) . ?
C21 F13B 1.28(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 F11B 1.18(4) . ?
C20 F10B 1.35(4) . ?
C20 F12B 1.35(4) . ?
F17B F18B 1.67(4) . ?

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
O3 Er1 O1 105.34(13) . . ?
O3 Er1 O7 140.77(12) . . ?
O1 Er1 O7 92.34(12) . . ?
O3 Er1 O5 80.17(13) . . ?
O1 Er1 O5 140.69(12) . . ?
O7 Er1 O5 107.82(13) . . ?
O3 Er1 O6 75.48(13) . . ?
O1 Er1 O6 150.72(12) . . ?
O7 Er1 O6 72.45(12) . . ?
O5 Er1 O6 68.58(12) . . ?
O3 Er1 O2 72.18(13) . . ?
O1 Er1 O2 78.51(11) . . ?
O7 Er1 O2 77.65(13) . . ?
O5 Er1 O2 137.78(12) . . ?
O6 Er1 O2 73.92(12) . . ?
O3 Er1 O8 148.17(13) . . ?
O1 Er1 O8 79.33(12) . . ?
O7 Er1 O8 68.65(13) . . ?
O5 Er1 O8 77.38(13) . . ?
O6 Er1 O8 115.83(13) . . ?
O2 Er1 O8 138.47(13) . . ?
O3 Er1 O4 72.14(13) . . ?
O1 Er1 O4 73.72(12) . . ?
O7 Er1 O4 147.09(12) . . ?
O5 Er1 O4 71.18(13) . . ?
O6 Er1 O4 131.59(12) . . ?
O2 Er1 O4 126.19(13) . . ?
O8 Er1 O4 79.39(13) . . ?
N1 O1 Er1 129.6(3) . . ?
C24 O7 Er1 136.1(4) . . ?
C12 O2 Er1 129.3(3) . . ?
Er1 O8 H8WA 133(3) . . ?
Er1 O8 H8WB 113(4) . . ?
H8WA O8 H8WB 113(3) . . ?
C14 O3 Er1 131.0(4) . . ?
C17 O4 Er1 126.9(3) . . ?
C7 N1 O1 126.3(4) . . ?
C7 N1 C5 110.8(4) . . ?
O1 N1 C5 122.2(4) . . ?
C22 O6 Er1 135.2(4) . . ?
C19 O5 Er1 129.9(4) . . ?
C9 N3 C8 117.6(4) . . ?
C7 N2 C6 110.5(4) . . ?
C7 N2 H14 121(4) . . ?
C6 N2 H14 124(4) . . ?
N1 C7 N2 110.9(4) . . ?
N1 C7 C8 126.9(4) . . ?
N2 C7 C8 122.2(4) . . ?
N3 C9 C8 119.1(4) . 2_666 ?
N3 C9 C10 117.4(4) . . ?
C8 C9 C10 123.5(4) 2_666 . ?
N3 C8 C9 123.3(4) . 2_666 ?
N3 C8 C7 114.6(4) . . ?
C9 C8 C7 121.7(4) 2_666 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C5 N1 110.7(5) . . ?
C1 C5 C2 110.3(5) . . ?
N1 C5 C2 105.7(4) . . ?
C1 C5 C6 118.1(5) . . ?
N1 C5 C6 100.2(4) . . ?
C2 C5 C6 110.8(5) . . ?
O3 C14 C13 128.0(5) . . ?
O3 C14 C15 112.5(5) . . ?
C13 C14 C15 119.4(5) . . ?
N2 C6 C3 110.7(5) . . ?
N2 C6 C4 107.6(5) . . ?
C3 C6 C4 109.3(6) . . ?
N2 C6 C5 100.3(4) . . ?
C3 C6 C5 117.0(5) . . ?
C4 C6 C5 111.4(6) . . ?
O7 C24 C23 127.3(5) . . ?
O7 C24 C25 115.4(5) . . ?
C23 C24 C25 117.3(5) . . ?
O2 C12 C13 127.8(5) . . ?
O2 C12 C11 114.5(6) . . ?
C13 C12 C11 117.7(5) . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O6 C22 C23 127.4(5) . . ?
O6 C22 C21 114.6(5) . . ?
C23 C22 C21 118.0(5) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O4 C17 C18 127.9(5) . . ?
O4 C17 C16 115.3(6) . . ?
C18 C17 C16 116.9(5) . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C19 C18 127.0(5) . . ?
O5 C19 C20 114.0(6) . . ?
C18 C19 C20 119.1(6) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F9B C16 F7B 101.1(18) . . ?
F8A C16 F9A 108.5(9) . . ?
F8A C16 F7A 103.7(10) . . ?
F9A C16 F7A 110.6(10) . . ?
F9B C16 F8B 111.8(17) . . ?
F7B C16 F8B 100.1(18) . . ?
F9B C16 C17 115.1(14) . . ?
F7B C16 C17 118.6(13) . . ?
F8A C16 C17 111.2(7) . . ?
F9A C16 C17 114.1(8) . . ?
F7A C16 C17 108.2(7) . . ?
F8B C16 C17 109.1(14) . . ?
F2A C11 F1A 107.8(10) . . ?
F3B C11 F2B 104.0(19) . . ?
F3B C11 F1B 110(2) . . ?
F2B C11 F1B 104.8(16) . . ?
F2A C11 F3A 109.0(11) . . ?
F1A C11 F3A 102.1(10) . . ?
F3B C11 C12 119.0(13) . . ?
F2A C11 C12 114.7(9) . . ?
F1A C11 C12 112.8(7) . . ?
F2B C11 C12 111.6(13) . . ?
F1B C11 C12 106.6(13) . . ?
F3A C11 C12 109.7(7) . . ?
F4A C15 F6A 109.5(12) . . ?
F4A C15 F5A 108.4(11) . . ?
F6A C15 F5A 102.4(10) . . ?
F5B C15 F4B 110.4(18) . . ?
F5B C15 F6B 111.4(18) . . ?
F4B C15 F6B 93.8(13) . . ?
F5B C15 C14 116.1(13) . . ?
F4A C15 C14 112.0(8) . . ?
F6A C15 C14 111.8(7) . . ?
F5A C15 C14 112.3(8) . . ?
F4B C15 C14 110.3(10) . . ?
F6B C15 C14 112.7(8) . . ?
F18B C25 F17B 90(2) . . ?
F18A C25 F16A 108.1(10) . . ?
F18B C25 F16B 107.4(18) . . ?
F17B C25 F16B 115(2) . . ?
F18A C25 F17A 102.4(9) . . ?
F16A C25 F17A 110.5(9) . . ?
F18B C25 C24 118.2(16) . . ?
F17B C25 C24 121.3(13) . . ?
F18A C25 C24 116.5(8) . . ?
F16A C25 C24 112.6(7) . . ?
F16B C25 C24 105.1(14) . . ?
F17A C25 C24 106.3(7) . . ?
F14B C21 F15B 109(2) . . ?
F14B C21 F13B 107.8(17) . . ?
F15B C21 F13B 107(2) . . ?
F14A C21 F15A 108.5(10) . . ?
F14A C21 F13A 110.0(10) . . ?
F15A C21 F13A 104.3(8) . . ?
F14B C21 C22 115.1(11) . . ?
F15B C21 C22 106.8(15) . . ?
F13B C21 C22 110.9(11) . . ?
F14A C21 C22 110.2(7) . . ?
F15A C21 C22 110.9(7) . . ?
F13A C21 C22 112.7(7) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F12A C20 F10A 106.1(11) . . ?
F12A C20 F11A 111.8(11) . . ?
F10A C20 F11A 104.5(10) . . ?
F11B C20 F10B 108(2) . . ?
F11B C20 F12B 107(2) . . ?
F10B C20 F12B 107(2) . . ?
F11B C20 C19 112(2) . . ?
F12A C20 C19 109.3(9) . . ?
F10A C20 C19 114.2(10) . . ?
F11A C20 C19 110.9(8) . . ?
F10B C20 C19 110.5(16) . . ?
F12B C20 C19 111.4(16) . . ?
C25 F17B F18B 43.7(13) . . ?
C25 F18B F17B 46.8(14) . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_NIT-Pz
_database_code_depnum_ccdc_archive 'CCDC 1827341'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 N6 O4'
_chemical_formula_weight         418.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   6.659(4)
_cell_length_b                   14.937(9)
_cell_length_c                   10.868(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.260(10)
_cell_angle_gamma                90
_cell_volume                     1072.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2912
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.63

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7173
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2473
_reflns_number_gt                2067
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0983P)²+1.2812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2473
_refine_ls_number_parameters     141
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1899
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O2 O 0.8456(3) 0.50187(11) 0.81452(15) 0.0318(4) Uani 1 1 d . . . . .
N3 N 0.6927(3) 0.46265(12) 0.52401(16) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.3987(3) 0.27912(13) 0.67961(19) 0.0464(6) Uani 1 1 d . U . . .
C4 C 1.0175(3) 0.34576(15) 0.9499(2) 0.0263(5) Uani 1 1 d . . . . .
H4A H 1.0859 0.3313 0.8798 0.039 Uiso 1 1 calc R U . . .
H4B H 1.0378 0.2984 1.0099 0.039 Uiso 1 1 calc R U . . .
H4C H 1.0708 0.4006 0.9866 0.039 Uiso 1 1 calc R U . . .
N2 N 0.7628(3) 0.42510(11) 0.80474(15) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.5514(3) 0.31781(13) 0.7386(2) 0.0343(5) Uani 1 1 d . U . . .
C8 C 0.5536(3) 0.45242(13) 0.60124(18) 0.0196(4) Uani 1 1 d . . . . .
C6 C 0.7919(3) 0.35667(13) 0.90753(17) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.6411(3) 0.51067(14) 0.42022(18) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.6201(3) 0.39856(15) 0.71407(19) 0.0233(5) Uani 1 1 d . U . . .
C5 C 0.6860(4) 0.27346(15) 0.8424(2) 0.0302(6) Uani 1 1 d . U . . .
C10 C 0.7957(4) 0.52084(18) 0.3327(2) 0.0312(5) Uani 1 1 d . . . . .
H10A H 0.9284 0.5227 0.3789 0.047 Uiso 1 1 calc R U . . .
H10B H 0.7711 0.5754 0.2866 0.047 Uiso 1 1 calc R U . . .
H10C H 0.7868 0.4710 0.2766 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6875(4) 0.39475(18) 1.0137(2) 0.0355(6) Uani 1 1 d . . . . .
H3A H 0.7448 0.4521 1.0377 0.053 Uiso 1 1 calc R U . . .
H3B H 0.7069 0.3547 1.0833 0.053 Uiso 1 1 calc R U . . .
H3C H 0.5453 0.4014 0.9869 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8317(6) 0.21236(18) 0.7817(3) 0.0506(9) Uani 1 1 d . . . . .
H2A H 0.7556 0.1671 0.7335 0.076 Uiso 1 1 calc R U . . .
H2B H 0.9246 0.1845 0.8450 0.076 Uiso 1 1 calc R U . . .
H2C H 0.9059 0.2474 0.7287 0.076 Uiso 1 1 calc R U . . .
C1 C 0.5561(5) 0.2196(2) 0.9216(3) 0.0556(10) Uani 1 1 d . . . . .
H1A H 0.4503 0.2570 0.9454 0.083 Uiso 1 1 calc R U . . .
H1B H 0.6388 0.1984 0.9945 0.083 Uiso 1 1 calc R U . . .
H1C H 0.4975 0.1695 0.8747 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 N2 1.271(2) . ?
N3 C8 1.335(3) . ?
N3 C9 1.344(3) . ?
O1 N1 1.271(3) . ?
C4 C6 1.523(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N2 C7 1.340(3) . ?
N2 C6 1.509(2) . ?
N1 C7 1.329(3) . ?
N1 C5 1.503(3) . ?
C8 C9 1.401(3) 3_666 ?
C8 C7 1.486(3) . ?
C6 C3 1.531(3) . ?
C6 C5 1.555(3) . ?
C9 C8 1.401(3) 3_666 ?
C9 C10 1.495(3) . ?
C5 C1 1.524(4) . ?
C5 C2 1.540(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C8 N3 C9 117.68(18) . . ?
C6 C4 H4A 109.5 . . ?
C6 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C6 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 N2 C7 126.05(17) . . ?
O2 N2 C6 122.38(16) . . ?
C7 N2 C6 110.92(16) . . ?
O1 N1 C7 125.85(19) . . ?
O1 N1 C5 122.77(19) . . ?
C7 N1 C5 111.28(17) . . ?
N3 C8 C9 123.45(18) . 3_666 ?
N3 C8 C7 115.00(18) . . ?
C9 C8 C7 121.55(19) 3_666 . ?
N2 C6 C4 109.04(17) . . ?
N2 C6 C3 106.17(17) . . ?
C4 C6 C3 109.66(18) . . ?
N2 C6 C5 101.30(15) . . ?
C4 C6 C5 115.18(18) . . ?
C3 C6 C5 114.7(2) . . ?
N3 C9 C8 118.9(2) . 3_666 ?
N3 C9 C10 117.67(19) . . ?
C8 C9 C10 123.46(19) 3_666 . ?
N1 C7 N2 110.57(18) . . ?
N1 C7 C8 125.62(19) . . ?
N2 C7 C8 123.80(19) . . ?
N1 C5 C1 109.2(2) . . ?
N1 C5 C2 106.7(2) . . ?
C1 C5 C2 111.2(2) . . ?
N1 C5 C6 100.52(16) . . ?
C1 C5 C6 115.0(2) . . ?
C2 C5 C6 113.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C6 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_BHIMPz-Tm
_database_code_depnum_ccdc_archive 'CCDC 1827343'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 F36 N6 O16 Tm2'
_chemical_formula_weight         2004.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1095(17)
_cell_length_b                   12.2669(17)
_cell_length_c                   12.9368(17)
_cell_angle_alpha                87.064(2)
_cell_angle_beta                 70.385(2)
_cell_angle_gamma                88.789(2)
_cell_volume                     1807.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3708
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      23.12

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_F_000             974
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.594
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.587
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12400
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8205
_reflns_number_gt                6870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8205
_refine_ls_number_parameters     676
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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
Tm1 Tm 0.50874(2) 0.83448(2) 0.67747(2) 0.03372(7) Uani 1 1 d . U . . .
O1 O 0.5943(2) 0.8146(2) 0.4930(2) 0.0362(6) Uani 1 1 d . U . . .
O2 O 0.6686(3) 0.9260(3) 0.6870(3) 0.0467(8) Uani 1 1 d . U . . .
O6 O 0.3520(3) 0.8331(3) 0.6037(3) 0.0465(8) Uani 1 1 d . U . . .
O4 O 0.6437(3) 0.6904(3) 0.6733(3) 0.0477(8) Uani 1 1 d . U . . .
O5 O 0.4036(3) 0.6783(3) 0.7430(3) 0.0501(8) Uani 1 1 d . U . . .
O8 O 0.5109(3) 1.0205(3) 0.6105(3) 0.0445(7) Uani 1 1 d D U . . .
O3 O 0.5103(3) 0.8082(3) 0.8584(3) 0.0467(8) Uani 1 1 d . U . . .
O7 O 0.3436(3) 0.9083(3) 0.8031(3) 0.0483(8) Uani 1 1 d . U . . .
N1 N 0.6874(3) 0.7525(3) 0.4375(3) 0.0336(8) Uani 1 1 d . U . . .
N3 N 0.5975(3) 0.4885(3) 0.5328(3) 0.0371(8) Uani 1 1 d . U . . .
N2 N 0.7932(4) 0.6119(3) 0.3679(4) 0.0488(10) Uani 1 1 d . U . . .
F1A F 0.8908(10) 1.0007(9) 0.6178(9) 0.082(3) Uani 0.700(10) 1 d . U P A 1
C22 C 0.6862(4) 0.6477(3) 0.4284(3) 0.0343(9) Uani 1 1 d . U . . .
F14A F 0.1565(16) 1.0061(15) 0.9695(14) 0.103(5) Uani 0.700(10) 1 d . U P A 1
C23 C 0.5846(4) 0.5727(3) 0.4688(3) 0.0346(9) Uani 1 1 d . U . . .
C24 C 0.5126(4) 0.4140(3) 0.5655(3) 0.0366(9) Uani 1 1 d . U . . .
C25 C 0.5259(5) 0.3212(4) 0.6412(4) 0.0519(12) Uani 1 1 d . U . . .
H25A H 0.5270 0.2533 0.6073 0.078 Uiso 1 1 calc R U . . .
H25B H 0.4613 0.3219 0.7090 0.078 Uiso 1 1 calc R U . . .
H25C H 0.5980 0.3293 0.6557 0.078 Uiso 1 1 calc R U . . .
F2A F 0.7969(14) 1.1116(11) 0.7312(12) 0.112(4) Uani 0.700(10) 1 d . U P A 1
C20 C 0.8003(4) 0.8022(4) 0.3646(4) 0.0486(12) Uani 1 1 d . U . . .
F3A F 0.9015(10) 0.9723(9) 0.7789(11) 0.099(4) Uani 0.700(10) 1 d . U P A 1
F9A F 0.8156(11) 0.5322(11) 0.6384(11) 0.129(5) Uani 0.700(10) 1 d . U P A 1
C9 C 0.4207(5) 0.5977(4) 0.7992(4) 0.0525(13) Uani 1 1 d . U . . .
F6A F 0.4812(12) 0.7056(8) 1.0520(6) 0.103(3) Uani 0.700(10) 1 d . U P A 1
C4 C 0.5770(5) 0.8339(4) 0.9078(4) 0.0493(12) Uani 1 1 d . U . . .
C8 C 0.5270(5) 0.5587(4) 0.8016(4) 0.0566(14) Uani 1 1 d . U . . .
H8 H 0.5291 0.4993 0.8486 0.068 Uiso 1 1 calc R U . . .
F16A F 0.2014(8) 0.6690(7) 0.5685(10) 0.101(3) Uani 0.700(10) 1 d . U P A 1
C7 C 0.6312(5) 0.6063(4) 0.7356(4) 0.0521(12) Uani 1 1 d . U . . .
C13 C 0.1842(4) 0.8343(4) 0.7660(4) 0.0557(13) Uani 1 1 d . U . . .
H13 H 0.1055 0.8156 0.7963 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2401(4) 0.8799(4) 0.8296(4) 0.0498(12) Uani 1 1 d . U . . .
F13A F 0.2230(10) 0.8589(11) 1.0200(9) 0.108(4) Uani 0.700(10) 1 d . U P A 1
C21 C 0.8815(4) 0.6992(4) 0.3462(4) 0.0534(13) Uani 1 1 d . U . . .
C14 C 0.2452(5) 0.8161(4) 0.6559(5) 0.0524(13) Uani 1 1 d . U . . .
F8A F 0.7294(9) 0.4552(8) 0.7908(10) 0.125(4) Uani 0.700(10) 1 d . U P A 1
F17A F 0.0617(10) 0.7772(12) 0.6366(11) 0.129(5) Uani 0.700(10) 1 d . U P A 1
F18A F 0.2084(11) 0.8234(8) 0.4890(9) 0.116(3) Uani 0.700(10) 1 d . U P A 1
C16 C 0.7782(5) 0.8374(5) 0.2561(5) 0.0779(19) Uani 1 1 d . U . . .
H16A H 0.7103 0.8838 0.2721 0.117 Uiso 1 1 calc R U . . .
H16B H 0.7656 0.7738 0.2214 0.117 Uiso 1 1 calc R U . . .
H16C H 0.8452 0.8763 0.2078 0.117 Uiso 1 1 calc R U . . .
F10A F 0.2384(8) 0.6063(7) 0.9403(9) 0.118(4) Uani 0.700(10) 1 d . U P A 1
F15A F 0.0616(10) 0.8567(9) 0.9860(8) 0.106(3) Uani 0.700(10) 1 d . U P A 1
C6 C 0.7460(6) 0.5509(6) 0.7355(6) 0.0730(18) Uani 1 1 d . U . . .
C2 C 0.7181(4) 0.9333(4) 0.7579(4) 0.0508(12) Uani 1 1 d . U . . .
C3 C 0.6808(5) 0.8908(5) 0.8648(4) 0.0598(14) Uani 1 1 d . U . . .
H3 H 0.7265 0.9006 0.9087 0.072 Uiso 1 1 calc R U . . .
F4A F 0.6220(7) 0.7893(10) 1.0706(6) 0.107(3) Uani 0.700(10) 1 d . U P A 1
C18 C 0.9375(6) 0.6879(6) 0.4386(6) 0.091(2) Uani 1 1 d . U . . .
H18A H 0.9636 0.6141 0.4441 0.136 Uiso 1 1 calc R U . . .
H18B H 0.8803 0.7062 0.5073 0.136 Uiso 1 1 calc R U . . .
H18C H 1.0031 0.7364 0.4212 0.136 Uiso 1 1 calc R U . . .
F5A F 0.4595(13) 0.8737(11) 1.0871(6) 0.137(4) Uani 0.700(10) 1 d . U P A 1
C5 C 0.5345(7) 0.8014(6) 1.0310(5) 0.0703(16) Uani 1 1 d . U . . .
C19 C 0.9749(5) 0.6903(5) 0.2375(5) 0.086(2) Uani 1 1 d . U . . .
H19A H 1.0161 0.6223 0.2362 0.129 Uiso 1 1 calc R U . . .
H19B H 1.0289 0.7496 0.2253 0.129 Uiso 1 1 calc R U . . .
H19C H 0.9402 0.6930 0.1807 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1762(5) 0.7696(6) 0.5885(6) 0.0724(17) Uani 1 1 d . U . . .
F11A F 0.2526(13) 0.5038(15) 0.8159(10) 0.182(6) Uani 0.700(10) 1 d . U P A 1
C10 C 0.3079(6) 0.5400(5) 0.8708(6) 0.0748(18) Uani 1 1 d . U . . .
F7A F 0.7982(12) 0.6109(11) 0.7826(14) 0.152(5) Uani 0.700(10) 1 d . U P A 1
C1 C 0.8298(6) 1.0016(7) 0.7200(5) 0.0707(17) Uani 1 1 d . U . . .
C11 C 0.1681(6) 0.9013(7) 0.9507(5) 0.0735(18) Uani 1 1 d . U . . .
C17 C 0.8319(5) 0.8981(5) 0.4127(6) 0.092(2) Uani 1 1 d . U . . .
H17A H 0.7712 0.9523 0.4238 0.138 Uiso 1 1 calc R U . . .
H17B H 0.9044 0.9279 0.3638 0.138 Uiso 1 1 calc R U . . .
H17C H 0.8407 0.8766 0.4819 0.138 Uiso 1 1 calc R U . . .
F12A F 0.3258(8) 0.4634(10) 0.9379(12) 0.158(5) Uani 0.700(10) 1 d . U P A 1
H8WB H 0.463(3) 1.052(4) 0.586(4) 0.058(16) Uiso 1 1 d D . . . .
H8WA H 0.5803(18) 1.041(4) 0.583(4) 0.052(16) Uiso 1 1 d D . . . .
H14 H 0.812(4) 0.546(4) 0.370(4) 0.040(13) Uiso 1 1 d . . . . .
F6B F 0.429(2) 0.778(3) 1.0712(16) 0.123(7) Uani 0.300(10) 1 d . U P A 2
F5B F 0.544(3) 0.876(2) 1.0892(15) 0.117(8) Uani 0.300(10) 1 d . U P A 2
F4B F 0.582(3) 0.719(3) 1.047(2) 0.181(12) Uani 0.300(10) 1 d . U P A 2
F12B F 0.3109(13) 0.4347(10) 0.849(2) 0.081(5) Uani 0.300(10) 1 d . U P A 2
F11B F 0.2141(15) 0.5666(15) 0.838(2) 0.098(7) Uani 0.300(10) 1 d . U P A 2
F10B F 0.283(2) 0.552(3) 0.9663(18) 0.125(8) Uani 0.300(10) 1 d . U P A 2
F9B F 0.787(2) 0.488(2) 0.654(2) 0.102(9) Uani 0.300(10) 1 d . U P A 2
F8B F 0.744(2) 0.514(3) 0.8282(19) 0.120(8) Uani 0.300(10) 1 d . U P A 2
F7B F 0.8358(18) 0.6295(19) 0.7153(16) 0.085(5) Uani 0.300(10) 1 d . U P A 2
F3B F 0.881(2) 1.0237(19) 0.783(2) 0.083(7) Uani 0.300(10) 1 d . U P A 2
F2B F 0.818(4) 1.088(3) 0.697(3) 0.129(12) Uani 0.300(10) 1 d . U P A 2
F1B F 0.901(3) 0.951(2) 0.625(3) 0.099(9) Uani 0.300(10) 1 d . U P A 2
F13B F 0.182(3) 0.822(2) 1.007(2) 0.115(9) Uani 0.300(10) 1 d . U P A 2
F15B F 0.057(2) 0.907(2) 0.959(3) 0.128(10) Uani 0.300(10) 1 d . U P A 2
F14B F 0.187(4) 0.996(3) 0.973(3) 0.096(11) Uani 0.300(10) 1 d . U P A 2
F16B F 0.149(3) 0.657(2) 0.626(2) 0.128(9) Uani 0.300(10) 1 d . U P A 2
F18B F 0.225(2) 0.758(3) 0.486(2) 0.116(8) Uani 0.300(10) 1 d . U P A 2
F17B F 0.083(2) 0.818(2) 0.593(2) 0.092(7) Uani 0.300(10) 1 d . 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
Tm1 O1 2.284(3) . ?
Tm1 O5 2.286(3) . ?
Tm1 O2 2.299(3) . ?
Tm1 O7 2.314(3) . ?
Tm1 O3 2.353(3) . ?
Tm1 O4 2.372(3) . ?
Tm1 O6 2.395(3) . ?
Tm1 O8 2.396(3) . ?
O1 N1 1.357(4) . ?
O2 C2 1.261(6) . ?
O6 C14 1.257(6) . ?
O4 C7 1.256(6) . ?
O5 C9 1.253(6) . ?
O8 H8WB 0.830(18) . ?
O8 H8WA 0.831(19) . ?
O3 C4 1.240(6) . ?
O7 C12 1.236(6) . ?
N1 C22 1.298(5) . ?
N1 C20 1.497(5) . ?
N3 C23 1.330(5) . ?
N3 C24 1.335(5) . ?
N2 C22 1.347(6) . ?
N2 C21 1.479(6) . ?
N2 H14 0.83(4) . ?
F1A C1 1.281(13) . ?
C22 C23 1.483(6) . ?
F14A C11 1.317(19) . ?
C23 C24 1.394(6) 2_666 ?
C24 C23 1.394(6) 2_666 ?
C24 C25 1.504(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
F2A C1 1.399(18) . ?
C20 C17 1.473(7) . ?
C20 C16 1.553(8) . ?
C20 C21 1.562(7) . ?
F3A C1 1.366(13) . ?
F9A C6 1.285(13) . ?
C9 C8 1.374(7) . ?
C9 C10 1.533(8) . ?
F6A C5 1.325(10) . ?
C4 C3 1.380(7) . ?
C4 C5 1.535(7) . ?
C8 C7 1.385(8) . ?
C8 H8 0.9300 . ?
F16A C15 1.284(11) . ?
C7 C6 1.534(8) . ?
C13 C12 1.374(7) . ?
C13 C14 1.393(7) . ?
C13 H13 0.9300 . ?
C12 C11 1.548(8) . ?
F13A C11 1.360(13) . ?
C21 C19 1.487(7) . ?
C21 C18 1.559(8) . ?
C14 C15 1.532(8) . ?
F8A C6 1.326(11) . ?
F17A C15 1.319(13) . ?
F18A C15 1.353(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
F10A C10 1.311(11) . ?
F15A C11 1.334(13) . ?
C6 F8B 1.25(2) . ?
C6 F7A 1.279(13) . ?
C6 F9B 1.29(2) . ?
C6 F7B 1.42(2) . ?
C2 C3 1.380(7) . ?
C2 C1 1.527(8) . ?
C3 H3 0.9300 . ?
F4A C5 1.326(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F5A C5 1.314(11) . ?
C5 F4B 1.19(2) . ?
C5 F5B 1.25(2) . ?
C5 F6B 1.24(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C15 F17B 1.25(2) . ?
C15 F18B 1.28(2) . ?
C15 F16B 1.44(3) . ?
F11A C10 1.231(12) . ?
C10 F10B 1.19(2) . ?
C10 F12A 1.311(10) . ?
C10 F12B 1.334(16) . ?
C10 F11B 1.37(2) . ?
C1 F2B 1.11(4) . ?
C1 F3B 1.22(2) . ?
C1 F1B 1.40(3) . ?
C11 F14B 1.26(4) . ?
C11 F13B 1.23(3) . ?
C11 F15B 1.32(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O1 Tm1 O5 105.21(11) . . ?
O1 Tm1 O2 92.13(11) . . ?
O5 Tm1 O2 141.03(11) . . ?
O1 Tm1 O7 140.96(11) . . ?
O5 Tm1 O7 80.63(12) . . ?
O2 Tm1 O7 107.40(12) . . ?
O1 Tm1 O3 150.69(11) . . ?
O5 Tm1 O3 75.52(12) . . ?
O2 Tm1 O3 72.74(11) . . ?
O7 Tm1 O3 68.34(11) . . ?
O1 Tm1 O4 78.33(10) . . ?
O5 Tm1 O4 72.20(12) . . ?
O2 Tm1 O4 77.75(12) . . ?
O7 Tm1 O4 137.92(11) . . ?
O3 Tm1 O4 74.04(11) . . ?
O1 Tm1 O6 73.79(10) . . ?
O5 Tm1 O6 72.11(11) . . ?
O2 Tm1 O6 146.86(11) . . ?
O7 Tm1 O6 71.55(11) . . ?
O3 Tm1 O6 131.53(11) . . ?
O4 Tm1 O6 126.17(11) . . ?
O1 Tm1 O8 79.51(11) . . ?
O5 Tm1 O8 147.92(12) . . ?
O2 Tm1 O8 68.68(11) . . ?
O7 Tm1 O8 76.91(12) . . ?
O3 Tm1 O8 115.85(12) . . ?
O4 Tm1 O8 138.67(12) . . ?
O6 Tm1 O8 79.18(12) . . ?
N1 O1 Tm1 130.1(2) . . ?
C2 O2 Tm1 135.5(3) . . ?
C14 O6 Tm1 127.1(3) . . ?
C7 O4 Tm1 129.1(3) . . ?
C9 O5 Tm1 131.5(3) . . ?
Tm1 O8 H8WB 128(3) . . ?
Tm1 O8 H8WA 108(3) . . ?
H8WB O8 H8WA 116(3) . . ?
C4 O3 Tm1 135.2(3) . . ?
C12 O7 Tm1 129.3(3) . . ?
C22 N1 O1 125.7(3) . . ?
C22 N1 C20 111.8(4) . . ?
O1 N1 C20 121.9(3) . . ?
C23 N3 C24 117.8(4) . . ?
C22 N2 C21 111.0(4) . . ?
C22 N2 H14 121(3) . . ?
C21 N2 H14 121(3) . . ?
N1 C22 N2 110.4(4) . . ?
N1 C22 C23 128.2(4) . . ?
N2 C22 C23 121.3(4) . . ?
N3 C23 C24 123.2(4) . 2_666 ?
N3 C23 C22 115.0(4) . . ?
C24 C23 C22 121.7(4) 2_666 . ?
N3 C24 C23 119.0(4) . 2_666 ?
N3 C24 C25 117.5(4) . . ?
C23 C24 C25 123.5(4) 2_666 . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C20 N1 111.8(4) . . ?
C17 C20 C16 109.9(5) . . ?
N1 C20 C16 105.1(4) . . ?
C17 C20 C21 119.2(5) . . ?
N1 C20 C21 100.0(4) . . ?
C16 C20 C21 109.6(4) . . ?
O5 C9 C8 126.8(5) . . ?
O5 C9 C10 113.7(5) . . ?
C8 C9 C10 119.4(5) . . ?
O3 C4 C3 127.1(5) . . ?
O3 C4 C5 114.9(5) . . ?
C3 C4 C5 117.9(5) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
O4 C7 C8 127.5(5) . . ?
O4 C7 C6 114.8(5) . . ?
C8 C7 C6 117.7(5) . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O7 C12 C13 128.4(5) . . ?
O7 C12 C11 113.2(5) . . ?
C13 C12 C11 118.4(5) . . ?
N2 C21 C19 112.0(5) . . ?
N2 C21 C18 107.3(5) . . ?
C19 C21 C18 109.3(5) . . ?
N2 C21 C20 100.3(4) . . ?
C19 C21 C20 118.0(5) . . ?
C18 C21 C20 109.2(5) . . ?
O6 C14 C13 127.8(5) . . ?
O6 C14 C15 114.8(5) . . ?
C13 C14 C15 117.4(5) . . ?
C20 C16 H16A 109.5 . . ?
C20 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C20 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F7A C6 F9A 109.2(11) . . ?
F8B C6 F9B 117.5(18) . . ?
F7A C6 F8A 106.2(9) . . ?
F9A C6 F8A 105.8(9) . . ?
F8B C6 F7B 99.5(16) . . ?
F9B C6 F7B 102.6(16) . . ?
F8B C6 C7 113.7(13) . . ?
F7A C6 C7 109.4(8) . . ?
F9A C6 C7 112.9(8) . . ?
F9B C6 C7 111.6(13) . . ?
F8A C6 C7 113.0(7) . . ?
F7B C6 C7 110.4(10) . . ?
O2 C2 C3 127.7(5) . . ?
O2 C2 C1 114.7(5) . . ?
C3 C2 C1 117.6(5) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F4B C5 F5B 113(2) . . ?
F4B C5 F6B 102(2) . . ?
F5B C5 F6B 102.7(17) . . ?
F5A C5 F6A 107.4(9) . . ?
F5A C5 F4A 109.5(9) . . ?
F6A C5 F4A 104.6(8) . . ?
F4B C5 C4 109.9(14) . . ?
F5B C5 C4 113.2(11) . . ?
F6B C5 C4 115.0(11) . . ?
F5A C5 C4 110.7(6) . . ?
F6A C5 C4 111.8(6) . . ?
F4A C5 C4 112.5(6) . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F17B C15 F18B 102.9(18) . . ?
F16A C15 F17A 107.8(9) . . ?
F16A C15 F18A 105.4(8) . . ?
F17A C15 F18A 109.8(9) . . ?
F17B C15 F16B 108.3(17) . . ?
F18B C15 F16B 99.9(16) . . ?
F17B C15 C14 116.1(15) . . ?
F18B C15 C14 120.2(12) . . ?
F16A C15 C14 112.1(7) . . ?
F17A C15 C14 112.9(8) . . ?
F18A C15 C14 108.5(7) . . ?
F16B C15 C14 107.9(12) . . ?
F11A C10 F12A 110.5(11) . . ?
F11A C10 F10A 107.7(11) . . ?
F12A C10 F10A 101.2(9) . . ?
F10B C10 F12B 111.6(16) . . ?
F10B C10 F11B 109.8(17) . . ?
F12B C10 F11B 95.7(13) . . ?
F10B C10 C9 114.7(12) . . ?
F11A C10 C9 112.4(8) . . ?
F12A C10 C9 113.2(7) . . ?
F10A C10 C9 111.2(6) . . ?
F12B C10 C9 110.9(9) . . ?
F11B C10 C9 112.6(8) . . ?
F2B C1 F3B 94(2) . . ?
F1A C1 F3A 108.0(9) . . ?
F2B C1 F1B 108(2) . . ?
F3B C1 F1B 114(2) . . ?
F1A C1 F2A 101.5(9) . . ?
F3A C1 F2A 111.6(9) . . ?
F2B C1 C2 115(2) . . ?
F3B C1 C2 121.6(13) . . ?
F1A C1 C2 116.5(7) . . ?
F3A C1 C2 111.0(7) . . ?
F1B C1 C2 103.8(13) . . ?
F2A C1 C2 107.9(8) . . ?
F14B C11 F13B 120(2) . . ?
F14B C11 F15B 102(2) . . ?
F13B C11 F15B 108.4(18) . . ?
F14A C11 F15A 108.2(10) . . ?
F14A C11 F13A 104.8(11) . . ?
F15A C11 F13A 105.4(9) . . ?
F14B C11 C12 110(2) . . ?
F13B C11 C12 107.6(15) . . ?
F15B C11 C12 107.8(15) . . ?
F14A C11 C12 112.4(10) . . ?
F15A C11 C12 114.3(7) . . ?
F13A C11 C12 111.1(7) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_BHIMPz-Dy
_database_code_depnum_ccdc_archive 'CCDC 1827340'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 Dy2 F36 N6 O16'
_chemical_formula_weight         1991.89

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1195(14)
_cell_length_b                   12.2577(15)
_cell_length_c                   12.9172(15)
_cell_angle_alpha                87.262(2)
_cell_angle_beta                 70.526(2)
_cell_angle_gamma                88.933(2)
_cell_volume                     1807.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6366
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.74

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.208
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16449
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8241
_reflns_number_gt                7246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.4315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8241
_refine_ls_number_parameters     676
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0699
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.49165(2) 0.16463(2) 0.32241(2) 0.03196(6) Uani 1 1 d . . . . .
O1 O 0.40576(18) 0.18584(17) 0.50935(17) 0.0351(5) Uani 1 1 d . . . . .
O7 O 0.3294(2) 0.0725(2) 0.31188(19) 0.0450(6) Uani 1 1 d . . . . .
O4 O 0.6505(2) 0.1675(2) 0.39593(19) 0.0466(6) Uani 1 1 d . . . . .
O2 O 0.3565(2) 0.31030(19) 0.32574(19) 0.0457(6) Uani 1 1 d . . . . .
O6 O 0.4889(2) 0.1889(2) 0.13970(18) 0.0459(6) Uani 1 1 d . . . . .
O8 O 0.4883(2) -0.02359(19) 0.3894(2) 0.0436(5) Uani 1 1 d D . . . .
N1 N 0.3130(2) 0.2481(2) 0.5646(2) 0.0320(5) Uani 1 1 d . . . . .
O3 O 0.5964(2) 0.3236(2) 0.2556(2) 0.0503(6) Uani 1 1 d . . . . .
O5 O 0.6602(2) 0.0923(2) 0.19551(19) 0.0479(6) Uani 1 1 d . . . . .
N3 N 0.4014(2) 0.5114(2) 0.4684(2) 0.0362(6) Uani 1 1 d . . . . .
N2 N 0.2072(3) 0.3888(3) 0.6331(3) 0.0466(7) Uani 1 1 d . . . . .
F12A F 0.1063(16) 0.003(2) 0.3826(13) 0.095(4) Uani 0.610(14) 1 d . . P A 1
F2A F 0.8391(8) -0.0084(9) 0.0268(7) 0.074(2) Uani 0.610(14) 1 d . . P A 1
C23 C 0.4151(3) 0.4274(2) 0.5322(2) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.3134(3) 0.3526(3) 0.5735(2) 0.0340(6) Uani 1 1 d . . . . .
F11A F 0.0968(12) 0.0283(18) 0.2208(14) 0.101(5) Uani 0.610(14) 1 d . . P A 1
F16A F 0.1842(14) 0.4707(14) 0.3600(10) 0.131(7) Uani 0.610(14) 1 d . . P A 1
C24 C 0.4871(3) 0.5859(2) 0.4338(3) 0.0356(7) Uani 1 1 d . . . . .
F10A F 0.1914(13) -0.1075(16) 0.2660(13) 0.102(4) Uani 0.610(14) 1 d . . P A 1
C25 C 0.4733(3) 0.6779(3) 0.3583(3) 0.0507(9) Uani 1 1 d . . . . .
H25A H 0.4094 0.6624 0.3330 0.076 Uiso 1 1 calc R U . . .
H25B H 0.5441 0.6857 0.2965 0.076 Uiso 1 1 calc R U . . .
H25C H 0.4575 0.7444 0.3970 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1996(3) 0.1988(3) 0.6377(3) 0.0442(8) Uani 1 1 d . . . . .
C4 C 0.7572(3) 0.1850(3) 0.3446(3) 0.0484(8) Uani 1 1 d . . . . .
C2 C 0.7635(3) 0.1219(3) 0.1682(3) 0.0494(9) Uani 1 1 d . . . . .
F7A F 0.5080(17) 0.2943(10) -0.0517(13) 0.113(6) Uani 0.610(14) 1 d . . P A 1
F3A F 0.9478(14) 0.1261(18) 0.0222(13) 0.137(6) Uani 0.610(14) 1 d . . P A 1
C9 C 0.2799(3) 0.0657(3) 0.2415(3) 0.0482(8) Uani 1 1 d . . . . .
C17 C 0.2218(4) 0.1642(4) 0.7459(4) 0.0705(13) Uani 1 1 d . . . . .
H17A H 0.2877 0.1155 0.7303 0.106 Uiso 1 1 calc R U . . .
H17B H 0.1537 0.1279 0.7953 0.106 Uiso 1 1 calc R U . . .
H17C H 0.2376 0.2278 0.7791 0.106 Uiso 1 1 calc R U . . .
F18A F 0.2744(11) 0.5461(9) 0.2096(13) 0.119(4) Uani 0.610(14) 1 d . . P A 1
C7 C 0.4215(3) 0.1634(3) 0.0907(3) 0.0468(8) Uani 1 1 d . . . . .
C3 C 0.8180(3) 0.1678(3) 0.2345(3) 0.0575(10) Uani 1 1 d . . . . .
H3 H 0.8965 0.1873 0.2049 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3161(4) 0.1084(4) 0.1343(3) 0.0587(10) Uani 1 1 d . . . . .
H8 H 0.2691 0.1002 0.0911 0.070 Uiso 1 1 calc R U . . .
F1A F 0.7910(15) 0.1634(17) -0.0114(11) 0.147(8) Uani 0.610(14) 1 d . . P A 1
C12 C 0.5788(4) 0.4025(3) 0.1984(3) 0.0524(9) Uani 1 1 d . . . . .
C21 C 0.1196(3) 0.3007(3) 0.6526(3) 0.0524(9) Uani 1 1 d . . . . .
F6A F 0.7965(12) 0.3308(13) 0.4355(12) 0.102(4) Uani 0.610(14) 1 d . . P A 1
F5A F 0.7983(14) 0.1759(10) 0.5078(12) 0.121(5) Uani 0.610(14) 1 d . . P A 1
C14 C 0.3684(4) 0.3941(3) 0.2639(3) 0.0503(9) Uani 1 1 d . . . . .
C13 C 0.4725(4) 0.4420(3) 0.1965(3) 0.0579(10) Uani 1 1 d . . . . .
H13 H 0.4701 0.5013 0.1496 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2532(5) 0.4486(5) 0.2635(5) 0.0754(14) Uani 1 1 d . . . . .
F4A F 0.9406(14) 0.2315(14) 0.3608(17) 0.124(6) Uani 0.610(14) 1 d . . P A 1
C6 C 0.4631(5) 0.1958(5) -0.0324(4) 0.0705(12) Uani 1 1 d . . . . .
F8A F 0.5457(17) 0.129(2) -0.0855(12) 0.155(9) Uani 0.610(14) 1 d . . P A 1
C1 C 0.8353(4) 0.1037(5) 0.0486(4) 0.0755(14) Uani 1 1 d . . . . .
C10 C 0.1682(4) -0.0027(5) 0.2798(4) 0.0755(15) Uani 1 1 d . U . . .
F14A F 0.7503(10) 0.3971(10) 0.0526(9) 0.108(3) Uani 0.610(14) 1 d . . P A 1
F9A F 0.3807(11) 0.2013(14) -0.0742(9) 0.124(6) Uani 0.610(14) 1 d . . P A 1
C16 C 0.1693(4) 0.1019(4) 0.5880(5) 0.0860(17) Uani 1 1 d . . . . .
H16A H 0.1579 0.1239 0.5199 0.129 Uiso 1 1 calc R U . . .
H16B H 0.0985 0.0698 0.6375 0.129 Uiso 1 1 calc R U . . .
H16C H 0.2317 0.0494 0.5745 0.129 Uiso 1 1 calc R U . . .
F17A F 0.2017(13) 0.3941(12) 0.2136(16) 0.148(5) Uani 0.610(14) 1 d . . P A 1
C11 C 0.6907(5) 0.4602(4) 0.1260(5) 0.0768(14) Uani 1 1 d . . . . .
C5 C 0.8254(4) 0.2321(5) 0.4125(5) 0.0720(13) Uani 1 1 d . . . . .
C19 C 0.0263(4) 0.3101(4) 0.7626(4) 0.0821(15) Uani 1 1 d . . . . .
H19A H 0.0614 0.3064 0.8192 0.123 Uiso 1 1 calc R U . . .
H19B H -0.0284 0.2513 0.7746 0.123 Uiso 1 1 calc R U . . .
H19C H -0.0140 0.3785 0.7645 0.123 Uiso 1 1 calc R U . . .
C18 C 0.0636(5) 0.3119(5) 0.5610(5) 0.0944(18) Uani 1 1 d . . . . .
H18A H 0.0355 0.3852 0.5571 0.142 Uiso 1 1 calc R U . . .
H18B H -0.0005 0.2618 0.5773 0.142 Uiso 1 1 calc R U . . .
H18C H 0.1211 0.2955 0.4918 0.142 Uiso 1 1 calc R U . . .
F13A F 0.7570(17) 0.483(2) 0.1825(8) 0.166(8) Uani 0.610(14) 1 d . . P A 1
F15A F 0.6750(10) 0.5454(12) 0.071(2) 0.169(9) Uani 0.610(14) 1 d . . P A 1
H8WB H 0.425(2) -0.053(4) 0.400(4) 0.080(16) Uiso 1 1 d D . . . .
H8WA H 0.533(3) -0.052(4) 0.418(4) 0.090(17) Uiso 1 1 d D . . . .
H22 H 0.188(3) 0.454(3) 0.639(3) 0.045(10) Uiso 1 1 d . . . . .
F4B F 0.844(2) 0.342(2) 0.387(3) 0.137(9) Uani 0.390(14) 1 d . . P A 2
F6B F 0.7746(16) 0.230(2) 0.5181(17) 0.131(9) Uani 0.390(14) 1 d . . P A 2
F5B F 0.925(2) 0.1856(19) 0.397(2) 0.099(7) Uani 0.390(14) 1 d . . P A 2
F13B F 0.6977(15) 0.5572(14) 0.1604(19) 0.111(5) Uani 0.390(14) 1 d . . P A 2
F14B F 0.7822(13) 0.414(3) 0.123(5) 0.26(2) Uani 0.390(14) 1 d . . P A 2
F15B F 0.690(3) 0.480(4) 0.0310(12) 0.195(16) Uani 0.390(14) 1 d . . P A 2
F8B F 0.553(3) 0.251(3) -0.0650(18) 0.152(13) Uani 0.390(14) 1 d . . P A 2
F7B F 0.386(2) 0.245(3) -0.060(2) 0.195(16) Uani 0.390(14) 1 d . . P A 2
F9B F 0.482(3) 0.115(2) -0.0918(19) 0.147(11) Uani 0.390(14) 1 d . . P A 2
F16B F 0.1720(14) 0.3695(15) 0.2743(15) 0.100(4) Uani 0.390(14) 1 d . . P A 2
F18B F 0.208(2) 0.499(2) 0.3527(18) 0.134(10) Uani 0.390(14) 1 d . . P A 2
F17B F 0.2503(18) 0.503(3) 0.1806(19) 0.162(12) Uani 0.390(14) 1 d . . P A 2
F10B F 0.110(2) -0.011(3) 0.2172(19) 0.112(10) Uani 0.390(14) 1 d . . P A 2
F12B F 0.205(3) -0.109(3) 0.296(3) 0.150(9) Uani 0.390(14) 1 d . U P A 2
F11B F 0.102(2) 0.034(4) 0.376(2) 0.126(13) Uani 0.390(14) 1 d . . P A 2
F2B F 0.851(3) 0.022(2) 0.0307(18) 0.191(13) Uani 0.390(14) 1 d . . P A 2
F3B F 0.933(2) 0.158(2) 0.0148(14) 0.115(8) Uani 0.390(14) 1 d . . P A 2
F1B F 0.7830(15) 0.138(3) -0.0262(17) 0.106(7) Uani 0.390(14) 1 d . . 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
Dy1 O3 2.314(2) . ?
Dy1 O1 2.314(2) . ?
Dy1 O7 2.331(2) . ?
Dy1 O5 2.342(2) . ?
Dy1 O6 2.376(2) . ?
Dy1 O2 2.392(2) . ?
Dy1 O4 2.415(2) . ?
Dy1 O8 2.421(2) . ?
O1 N1 1.357(3) . ?
O7 C9 1.252(4) . ?
O4 C4 1.258(4) . ?
O2 C14 1.250(4) . ?
O6 C7 1.240(4) . ?
O8 H8WB 0.824(18) . ?
O8 H8WA 0.817(18) . ?
N1 C22 1.291(4) . ?
N1 C20 1.502(4) . ?
O3 C12 1.248(4) . ?
O5 C2 1.238(4) . ?
N3 C23 1.330(4) . ?
N3 C24 1.341(4) . ?
N2 C22 1.341(4) . ?
N2 C21 1.481(5) . ?
N2 H22 0.83(4) . ?
F12A C10 1.294(17) . ?
F2A C1 1.413(12) . ?
C23 C24 1.399(4) 2_666 ?
C23 C22 1.484(4) . ?
F11A C10 1.370(15) . ?
F16A C15 1.286(14) . ?
C24 C23 1.399(4) 2_666 ?
C24 C25 1.499(4) . ?
F10A C10 1.318(19) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C20 C16 1.484(5) . ?
C20 C21 1.547(5) . ?
C20 C17 1.547(6) . ?
C4 C3 1.391(6) . ?
C4 C5 1.530(6) . ?
C2 C3 1.387(6) . ?
C2 C1 1.524(6) . ?
F7A C6 1.313(13) . ?
F3A C1 1.322(17) . ?
C9 C8 1.385(5) . ?
C9 C10 1.528(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
F18A C15 1.339(12) . ?
C7 C8 1.386(6) . ?
C7 C6 1.533(5) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
F1A C1 1.278(14) . ?
C12 C13 1.375(6) . ?
C12 C11 1.529(6) . ?
C21 C19 1.501(6) . ?
C21 C18 1.548(6) . ?
F6A C5 1.274(17) . ?
F5A C5 1.325(15) . ?
C14 C13 1.394(6) . ?
C14 C15 1.539(6) . ?
C13 H13 0.9300 . ?
C15 F17B 1.244(16) . ?
C15 F17A 1.256(13) . ?
C15 F18B 1.283(19) . ?
C15 F16B 1.363(19) . ?
F4A C5 1.332(17) . ?
C6 F8B 1.24(2) . ?
C6 F7B 1.236(19) . ?
C6 F9B 1.25(3) . ?
C6 F9A 1.283(10) . ?
C6 F8A 1.304(17) . ?
C1 F2B 1.04(2) . ?
C1 F3B 1.30(2) . ?
C1 F1B 1.37(2) . ?
C10 F10B 1.25(2) . ?
C10 F11B 1.33(3) . ?
C10 F12B 1.40(4) . ?
F14A C11 1.269(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C11 F14B 1.226(16) . ?
C11 F15B 1.244(17) . ?
C11 F15A 1.282(11) . ?
C11 F13A 1.294(14) . ?
C11 F13B 1.304(13) . ?
C5 F5B 1.28(2) . ?
C5 F6B 1.29(2) . ?
C5 F4B 1.38(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O3 Dy1 O1 105.09(8) . . ?
O3 Dy1 O7 140.05(8) . . ?
O1 Dy1 O7 92.45(8) . . ?
O3 Dy1 O5 80.07(9) . . ?
O1 Dy1 O5 140.75(8) . . ?
O7 Dy1 O5 108.43(9) . . ?
O3 Dy1 O6 75.70(9) . . ?
O1 Dy1 O6 150.73(8) . . ?
O7 Dy1 O6 71.98(8) . . ?
O5 Dy1 O6 68.52(8) . . ?
O3 Dy1 O2 71.40(9) . . ?
O1 Dy1 O2 78.50(7) . . ?
O7 Dy1 O2 77.59(9) . . ?
O5 Dy1 O2 137.36(8) . . ?
O6 Dy1 O2 74.07(8) . . ?
O3 Dy1 O4 72.29(9) . . ?
O1 Dy1 O4 73.97(8) . . ?
O7 Dy1 O4 147.66(8) . . ?
O5 Dy1 O4 70.75(8) . . ?
O6 Dy1 O4 131.46(8) . . ?
O2 Dy1 O4 125.99(8) . . ?
O3 Dy1 O8 148.87(9) . . ?
O1 Dy1 O8 79.86(8) . . ?
O7 Dy1 O8 68.64(8) . . ?
O5 Dy1 O8 77.63(9) . . ?
O6 Dy1 O8 114.98(9) . . ?
O2 Dy1 O8 138.69(9) . . ?
O4 Dy1 O8 79.97(8) . . ?
N1 O1 Dy1 129.95(16) . . ?
C9 O7 Dy1 135.7(2) . . ?
C4 O4 Dy1 127.9(2) . . ?
C14 O2 Dy1 129.7(2) . . ?
C7 O6 Dy1 135.4(2) . . ?
Dy1 O8 H8WB 112(3) . . ?
Dy1 O8 H8WA 126(3) . . ?
H8WB O8 H8WA 119(3) . . ?
C22 N1 O1 126.1(2) . . ?
C22 N1 C20 111.2(3) . . ?
O1 N1 C20 122.1(2) . . ?
C12 O3 Dy1 131.3(3) . . ?
C2 O5 Dy1 130.1(2) . . ?
C23 N3 C24 117.9(3) . . ?
C22 N2 C21 110.1(3) . . ?
C22 N2 H22 124(3) . . ?
C21 N2 H22 122(3) . . ?
N3 C23 C24 123.4(3) . 2_666 ?
N3 C23 C22 114.8(3) . . ?
C24 C23 C22 121.6(3) 2_666 . ?
N1 C22 N2 111.1(3) . . ?
N1 C22 C23 127.5(3) . . ?
N2 C22 C23 121.3(3) . . ?
N3 C24 C23 118.7(3) . 2_666 ?
N3 C24 C25 117.6(3) . . ?
C23 C24 C25 123.7(3) 2_666 . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C20 N1 110.9(3) . . ?
C16 C20 C21 118.7(4) . . ?
N1 C20 C21 99.8(3) . . ?
C16 C20 C17 110.1(4) . . ?
N1 C20 C17 105.0(3) . . ?
C21 C20 C17 111.1(3) . . ?
O4 C4 C3 127.6(4) . . ?
O4 C4 C5 115.0(4) . . ?
C3 C4 C5 117.4(4) . . ?
O5 C2 C3 127.0(3) . . ?
O5 C2 C1 114.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
O7 C9 C8 128.2(3) . . ?
O7 C9 C10 114.4(3) . . ?
C8 C9 C10 117.4(3) . . ?
C20 C17 H17A 109.5 . . ?
C20 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C20 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C7 C8 127.4(3) . . ?
O6 C7 C6 114.9(4) . . ?
C8 C7 C6 117.7(4) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O3 C12 C13 127.2(4) . . ?
O3 C12 C11 113.9(4) . . ?
C13 C12 C11 119.0(4) . . ?
N2 C21 C19 110.7(4) . . ?
N2 C21 C20 100.6(3) . . ?
C19 C21 C20 116.6(4) . . ?
N2 C21 C18 108.0(3) . . ?
C19 C21 C18 109.5(4) . . ?
C20 C21 C18 110.9(4) . . ?
O2 C14 C13 127.6(3) . . ?
O2 C14 C15 114.9(4) . . ?
C13 C14 C15 117.5(4) . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
F17B C15 F18B 112.9(18) . . ?
F17A C15 F16A 111.2(12) . . ?
F17A C15 F18A 105.6(8) . . ?
F16A C15 F18A 103.9(10) . . ?
F17B C15 F16B 102.6(14) . . ?
F18B C15 F16B 101.7(14) . . ?
F17B C15 C14 119.6(11) . . ?
F17A C15 C14 111.8(7) . . ?
F18B C15 C14 109.3(11) . . ?
F16A C15 C14 113.4(7) . . ?
F18A C15 C14 110.4(7) . . ?
F16B C15 C14 108.9(7) . . ?
F8B C6 F7B 108.5(16) . . ?
F8B C6 F9B 106.1(19) . . ?
F7B C6 F9B 101.4(17) . . ?
F9A C6 F8A 111.0(11) . . ?
F9A C6 F7A 103.6(9) . . ?
F8A C6 F7A 106.6(13) . . ?
F8B C6 C7 114.8(11) . . ?
F7B C6 C7 112.1(12) . . ?
F9B C6 C7 113.0(14) . . ?
F9A C6 C7 114.0(7) . . ?
F8A C6 C7 109.7(9) . . ?
F7A C6 C7 111.5(8) . . ?
F2B C1 F3B 110(2) . . ?
F1A C1 F3A 109.5(12) . . ?
F2B C1 F1B 101(2) . . ?
F3B C1 F1B 102.3(16) . . ?
F1A C1 F2A 113.4(12) . . ?
F3A C1 F2A 101.3(11) . . ?
F2B C1 C2 114.0(14) . . ?
F1A C1 C2 107.5(8) . . ?
F3B C1 C2 113.3(12) . . ?
F3A C1 C2 114.5(9) . . ?
F1B C1 C2 115.0(8) . . ?
F2A C1 C2 110.7(6) . . ?
F12A C10 F10A 104.6(14) . . ?
F10B C10 F11B 110.6(19) . . ?
F12A C10 F11A 106.8(12) . . ?
F10A C10 F11A 107.7(12) . . ?
F10B C10 F12B 105(2) . . ?
F11B C10 F12B 109(2) . . ?
F10B C10 C9 119.3(14) . . ?
F12A C10 C9 115.6(8) . . ?
F10A C10 C9 111.6(7) . . ?
F11B C10 C9 106.9(14) . . ?
F11A C10 C9 110.1(9) . . ?
F12B C10 C9 105.2(13) . . ?
C20 C16 H16A 109.5 . . ?
C20 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C20 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F14B C11 F15B 110(2) . . ?
F14A C11 F15A 103.8(9) . . ?
F14A C11 F13A 105.9(10) . . ?
F15A C11 F13A 110.4(10) . . ?
F14B C11 F13B 105(2) . . ?
F15B C11 F13B 102.5(14) . . ?
F14B C11 C12 115.2(9) . . ?
F15B C11 C12 111.9(11) . . ?
F14A C11 C12 109.8(6) . . ?
F15A C11 C12 115.2(7) . . ?
F13A C11 C12 111.1(6) . . ?
F13B C11 C12 110.8(7) . . ?
F5B C5 F6B 105.4(15) . . ?
F6A C5 F5A 106.2(9) . . ?
F6A C5 F4A 106.7(10) . . ?
F5A C5 F4A 110.8(10) . . ?
F5B C5 F4B 108.3(14) . . ?
F6B C5 F4B 102.7(14) . . ?
F6A C5 C4 111.7(8) . . ?
F5B C5 C4 113.0(13) . . ?
F6B C5 C4 116.9(9) . . ?
F5A C5 C4 108.6(7) . . ?
F4A C5 C4 112.6(9) . . ?
F4B C5 C4 109.8(14) . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_BHIMPz-Ho
_database_code_depnum_ccdc_archive 'CCDC 1827342'
_audit_update_record             
;
2018-03-22 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 F36 Ho2 N6 O16'
_chemical_formula_weight         1996.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.137(6)
_cell_length_b                   12.251(6)
_cell_length_c                   12.929(6)
_cell_angle_alpha                87.082(8)
_cell_angle_beta                 70.481(7)
_cell_angle_gamma                88.955(7)
_cell_volume                     1809.7(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5093
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.43

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_F_000             970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.326
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.3683
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16368
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8134
_reflns_number_gt                6876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     676
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002

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 0.49136(2) 0.16488(2) 0.32232(2) 0.03277(9) Uani 1 1 d . U . . .
O1 O 0.4063(3) 0.1857(3) 0.5084(3) 0.0360(7) Uani 1 1 d . U . . .
O7 O 0.3303(3) 0.0729(3) 0.3124(3) 0.0456(9) Uani 1 1 d . U . . .
O2 O 0.3564(3) 0.3097(3) 0.3261(3) 0.0465(9) Uani 1 1 d . U . . .
O8 O 0.4881(3) -0.0224(3) 0.3898(3) 0.0447(9) Uani 1 1 d D U . . .
O4 O 0.6488(3) 0.1669(3) 0.3957(3) 0.0477(9) Uani 1 1 d . U . . .
O6 O 0.4894(3) 0.1892(3) 0.1408(3) 0.0461(9) Uani 1 1 d . U . . .
O3 O 0.5966(3) 0.3224(3) 0.2570(3) 0.0518(9) Uani 1 1 d . U . . .
N1 N 0.3132(3) 0.2478(3) 0.5640(3) 0.0342(9) Uani 1 1 d . U . . .
N3 N 0.4026(4) 0.5115(3) 0.4676(4) 0.0373(9) Uani 1 1 d . U . . .
O5 O 0.6588(3) 0.0918(3) 0.1964(3) 0.0503(9) Uani 1 1 d . U . . .
F18A F 0.1083(11) -0.0003(10) 0.3840(9) 0.083(3) Uani 0.720(11) 1 d . U P A 1
N2 N 0.2070(4) 0.3888(4) 0.6329(4) 0.0468(11) Uani 1 1 d . U . . .
C7 C 0.3141(4) 0.3527(4) 0.5729(4) 0.0351(10) Uani 1 1 d . U . . .
F11A F 0.8317(9) -0.0039(9) 0.0271(7) 0.085(3) Uani 0.720(11) 1 d . U P A 1
F17A F 0.0966(9) 0.0259(10) 0.2200(10) 0.091(3) Uani 0.720(11) 1 d . U P A 1
C9 C 0.4866(4) 0.5860(4) 0.4331(4) 0.0362(10) Uani 1 1 d . U . . .
C8 C 0.4148(4) 0.4277(4) 0.5315(4) 0.0337(10) Uani 1 1 d . U . . .
F16A F 0.2013(15) -0.1120(12) 0.2680(12) 0.121(5) Uani 0.720(11) 1 d . U P A 1
F2A F 0.1896(8) 0.4759(9) 0.3628(7) 0.103(3) Uani 0.720(11) 1 d . U P A 1
C18 C 0.8169(5) 0.1672(5) 0.2341(5) 0.0550(15) Uani 1 1 d . U . . .
H18 H 0.8951 0.1874 0.2039 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2002(5) 0.1986(5) 0.6362(5) 0.0470(13) Uani 1 1 d . U . . .
F8A F 0.7977(10) 0.3317(9) 0.4320(11) 0.103(3) Uani 0.720(11) 1 d . U P A 1
F10A F 0.7919(12) 0.1600(11) -0.0158(10) 0.108(4) Uani 0.720(11) 1 d . U P A 1
C10 C 0.4733(5) 0.6779(4) 0.3593(5) 0.0506(14) Uani 1 1 d . U . . .
H10A H 0.4098 0.6629 0.3335 0.076 Uiso 1 1 calc R U . . .
H10B H 0.5442 0.6866 0.2978 0.076 Uiso 1 1 calc R U . . .
H10C H 0.4572 0.7439 0.3987 0.076 Uiso 1 1 calc R U . . .
F13A F 0.5255(12) 0.2847(10) -0.0560(7) 0.107(3) Uani 0.720(11) 1 d . U P A 1
C22 C 0.4215(5) 0.1646(5) 0.0908(4) 0.0465(13) Uani 1 1 d . U . . .
C13 C 0.4721(6) 0.4414(5) 0.1963(5) 0.0554(15) Uani 1 1 d . U . . .
H13 H 0.4696 0.5003 0.1489 0.066 Uiso 1 1 calc R U . . .
C6 C 0.1186(5) 0.3012(5) 0.6521(6) 0.0560(15) Uani 1 1 d . U . . .
C4 C 0.2229(7) 0.1630(7) 0.7448(6) 0.073(2) Uani 1 1 d . U . . .
H4A H 0.1527 0.1324 0.7968 0.109 Uiso 1 1 calc R U . . .
H4B H 0.2458 0.2254 0.7746 0.109 Uiso 1 1 calc R U . . .
H4C H 0.2840 0.1092 0.7299 0.109 Uiso 1 1 calc R U . . .
F9A F 0.9376(9) 0.2242(13) 0.3660(12) 0.127(5) Uani 0.720(11) 1 d . U P A 1
C12 C 0.3690(6) 0.3935(5) 0.2637(5) 0.0524(14) Uani 1 1 d . U . . .
F3A F 0.2695(8) 0.5407(9) 0.2044(10) 0.123(4) Uani 0.720(11) 1 d . U P A 1
C17 C 0.7564(5) 0.1845(5) 0.3448(5) 0.0506(14) Uani 1 1 d . U . . .
C14 C 0.5793(6) 0.4023(5) 0.1988(5) 0.0546(15) Uani 1 1 d . U . . .
F7A F 0.7888(11) 0.1795(10) 0.5129(9) 0.116(4) Uani 0.720(11) 1 d . U P A 1
C23 C 0.3175(6) 0.1092(6) 0.1351(5) 0.0590(16) Uani 1 1 d . U . . .
H23 H 0.2709 0.1010 0.0917 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2797(5) 0.0657(5) 0.2410(5) 0.0502(14) Uani 1 1 d . U . . .
C19 C 0.7631(5) 0.1208(5) 0.1696(5) 0.0519(14) Uani 1 1 d . U . . .
C21 C 0.4649(8) 0.1971(7) -0.0312(6) 0.0697(19) Uani 1 1 d . U . . .
F15A F 0.3758(7) 0.2154(10) -0.0701(6) 0.106(3) Uani 0.720(11) 1 d . U P A 1
F12A F 0.9466(8) 0.1279(12) 0.0225(11) 0.108(4) Uani 0.720(11) 1 d . U P A 1
C11 C 0.2532(8) 0.4482(7) 0.2626(7) 0.076(2) Uani 1 1 d . U . . .
F4A F 0.7630(10) 0.3953(8) 0.0629(12) 0.133(5) Uani 0.720(11) 1 d . U P A 1
C16 C 0.8233(6) 0.2302(7) 0.4123(8) 0.075(2) Uani 1 1 d . U . . .
C3 C 0.1693(7) 0.1022(6) 0.5873(7) 0.083(3) Uani 1 1 d . U . . .
H3A H 0.1602 0.1239 0.5182 0.124 Uiso 1 1 calc R U . . .
H3B H 0.0973 0.0716 0.6361 0.124 Uiso 1 1 calc R U . . .
H3C H 0.2302 0.0485 0.5758 0.124 Uiso 1 1 calc R U . . .
C2 C 0.0253(7) 0.3101(7) 0.7617(7) 0.092(3) Uani 1 1 d . U . . .
H2A H 0.0602 0.3060 0.8184 0.138 Uiso 1 1 calc R U . . .
H2B H -0.0294 0.2514 0.7734 0.138 Uiso 1 1 calc R U . . .
H2C H -0.0147 0.3787 0.7635 0.138 Uiso 1 1 calc R U . . .
C1 C 0.0642(7) 0.3134(8) 0.5628(8) 0.092(3) Uani 1 1 d . U . . .
H1A H 0.0371 0.3870 0.5589 0.139 Uiso 1 1 calc R U . . .
H1B H -0.0004 0.2639 0.5791 0.139 Uiso 1 1 calc R U . . .
H1C H 0.1215 0.2969 0.4936 0.139 Uiso 1 1 calc R U . . .
F14A F 0.5303(15) 0.1194(10) -0.0886(7) 0.130(4) Uani 0.720(11) 1 d . U P A 1
C20 C 0.8348(7) 0.1021(8) 0.0495(6) 0.076(2) Uani 1 1 d . U . . .
F1A F 0.1971(13) 0.3856(12) 0.2252(15) 0.141(5) Uani 0.720(11) 1 d . U P A 1
C15 C 0.6920(8) 0.4604(6) 0.1291(7) 0.076(2) Uani 1 1 d . U . . .
C25 C 0.1694(7) -0.0018(9) 0.2797(6) 0.073(2) Uani 1 1 d . U . . .
F5A F 0.7388(15) 0.5070(18) 0.1793(12) 0.186(7) Uani 0.720(11) 1 d . U P A 1
F6A F 0.6698(10) 0.5348(11) 0.0568(13) 0.166(6) Uani 0.720(11) 1 d . U P A 1
H8WB H 0.537(4) -0.053(4) 0.413(4) 0.045(17) Uiso 1 1 d D . . . .
H8WA H 0.432(4) -0.059(4) 0.387(6) 0.07(2) Uiso 1 1 d D . . . .
H17 H 0.190(5) 0.464(5) 0.668(5) 0.057(17) Uiso 1 1 d . . . . .
F6B F 0.6875(16) 0.5660(13) 0.147(2) 0.081(6) Uani 0.280(11) 1 d . U P A 2
F5B F 0.7833(15) 0.4370(17) 0.164(2) 0.080(6) Uani 0.280(11) 1 d . U P A 2
F4B F 0.717(3) 0.443(3) 0.033(2) 0.125(10) Uani 0.280(11) 1 d . U P A 2
F14B F 0.574(2) 0.189(4) -0.0767(19) 0.117(8) Uani 0.280(11) 1 d . U P A 2
F13B F 0.447(4) 0.299(3) -0.039(3) 0.141(12) Uani 0.280(11) 1 d . U P A 2
F15B F 0.433(3) 0.138(3) -0.0897(17) 0.122(9) Uani 0.280(11) 1 d . U P A 2
F2B F 0.160(2) 0.372(3) 0.290(2) 0.100(8) Uani 0.280(11) 1 d . U P A 2
F1B F 0.249(3) 0.468(4) 0.169(2) 0.141(11) Uani 0.280(11) 1 d . U P A 2
F3B F 0.230(3) 0.530(3) 0.322(4) 0.156(13) Uani 0.280(11) 1 d . U P A 2
F9B F 0.913(3) 0.177(2) 0.409(3) 0.096(9) Uani 0.280(11) 1 d . U P A 2
F8B F 0.847(3) 0.341(3) 0.373(3) 0.133(12) Uani 0.280(11) 1 d . U P A 2
F7B F 0.771(3) 0.251(3) 0.510(3) 0.117(9) Uani 0.280(11) 1 d . U P A 2
F17B F 0.097(3) 0.050(2) 0.370(3) 0.080(8) Uani 0.280(11) 1 d . U P A 2
F18B F 0.181(4) -0.090(4) 0.306(3) 0.109(11) Uani 0.280(11) 1 d . U P A 2
F16B F 0.119(3) -0.028(2) 0.216(3) 0.088(9) Uani 0.280(11) 1 d . U P A 2
F11B F 0.882(4) 0.016(4) 0.039(3) 0.152(14) Uani 0.280(11) 1 d . U P A 2
F12B F 0.921(4) 0.173(3) 0.014(3) 0.118(12) Uani 0.280(11) 1 d . U P A 2
F10B F 0.763(3) 0.110(3) -0.016(3) 0.107(10) Uani 0.280(11) 1 d . 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 O3 2.296(4) . ?
Ho1 O1 2.304(3) . ?
Ho1 O7 2.318(3) . ?
Ho1 O5 2.335(4) . ?
Ho1 O6 2.358(4) . ?
Ho1 O2 2.384(4) . ?
Ho1 O4 2.401(4) . ?
Ho1 O8 2.409(4) . ?
O1 N1 1.362(5) . ?
O7 C24 1.274(6) . ?
O2 C12 1.252(7) . ?
O8 H8WB 0.833(19) . ?
O8 H8WA 0.836(19) . ?
O4 C17 1.268(7) . ?
O6 C22 1.255(6) . ?
O3 C14 1.263(7) . ?
N1 C7 1.296(6) . ?
N1 C5 1.494(6) . ?
N3 C8 1.323(7) . ?
N3 C9 1.327(6) . ?
O5 C19 1.249(7) . ?
F18A C25 1.304(14) . ?
N2 C7 1.351(6) . ?
N2 C6 1.483(7) . ?
N2 H17 1.03(6) . ?
C7 C8 1.476(6) . ?
F11A C20 1.349(14) . ?
F17A C25 1.382(14) . ?
C9 C8 1.421(7) 2_666 ?
C9 C10 1.480(7) . ?
C8 C9 1.421(7) 2_666 ?
F16A C25 1.40(2) . ?
F2A C11 1.324(12) . ?
C18 C19 1.368(9) . ?
C18 C17 1.398(9) . ?
C18 H18 0.9300 . ?
C5 C3 1.478(8) . ?
C5 C4 1.559(9) . ?
C5 C6 1.565(9) . ?
F8A C16 1.292(13) . ?
F10A C20 1.306(15) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
F13A C21 1.277(12) . ?
C22 C23 1.375(9) . ?
C22 C21 1.520(9) . ?
C13 C12 1.384(9) . ?
C13 C14 1.388(9) . ?
C13 H13 0.9300 . ?
C6 C2 1.497(9) . ?
C6 C1 1.510(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
F9A C16 1.316(12) . ?
C12 C11 1.551(10) . ?
F3A C11 1.307(12) . ?
C17 C16 1.509(9) . ?
C14 C15 1.528(10) . ?
F7A C16 1.348(14) . ?
C23 C24 1.373(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.509(9) . ?
C19 C20 1.532(9) . ?
C21 F15B 1.23(2) . ?
C21 F13B 1.26(3) . ?
C21 F14B 1.26(3) . ?
C21 F14A 1.319(13) . ?
C21 F15A 1.349(11) . ?
F12A C20 1.322(14) . ?
C11 F1B 1.24(3) . ?
C11 F1A 1.251(14) . ?
C11 F3B 1.27(4) . ?
C11 F2B 1.42(3) . ?
F4A C15 1.290(12) . ?
C16 F9B 1.24(3) . ?
C16 F7B 1.25(3) . ?
C16 F8B 1.43(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 F11B 1.18(4) . ?
C20 F12B 1.31(4) . ?
C20 F10B 1.40(4) . ?
C15 F5A 1.168(13) . ?
C15 F4B 1.21(3) . ?
C15 F6B 1.323(19) . ?
C15 F5B 1.35(2) . ?
C15 F6A 1.360(13) . ?
C25 F18B 1.13(4) . ?
C25 F16B 1.24(3) . ?
C25 F17B 1.38(3) . ?

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
O3 Ho1 O1 104.71(13) . . ?
O3 Ho1 O7 140.87(14) . . ?
O1 Ho1 O7 92.49(12) . . ?
O3 Ho1 O5 80.29(15) . . ?
O1 Ho1 O5 140.50(13) . . ?
O7 Ho1 O5 108.18(14) . . ?
O3 Ho1 O6 76.19(14) . . ?
O1 Ho1 O6 151.01(13) . . ?
O7 Ho1 O6 72.23(13) . . ?
O5 Ho1 O6 68.49(14) . . ?
O3 Ho1 O2 72.09(14) . . ?
O1 Ho1 O2 78.40(12) . . ?
O7 Ho1 O2 77.55(14) . . ?
O5 Ho1 O2 137.89(14) . . ?
O6 Ho1 O2 74.36(13) . . ?
O3 Ho1 O4 71.88(14) . . ?
O1 Ho1 O4 73.75(13) . . ?
O7 Ho1 O4 147.25(14) . . ?
O5 Ho1 O4 70.79(14) . . ?
O6 Ho1 O4 131.44(13) . . ?
O2 Ho1 O4 126.21(14) . . ?
O3 Ho1 O8 148.20(14) . . ?
O1 Ho1 O8 79.68(13) . . ?
O7 Ho1 O8 68.67(14) . . ?
O5 Ho1 O8 77.34(14) . . ?
O6 Ho1 O8 115.18(14) . . ?
O2 Ho1 O8 138.49(13) . . ?
O4 Ho1 O8 79.53(14) . . ?
N1 O1 Ho1 130.0(3) . . ?
C24 O7 Ho1 135.7(4) . . ?
C12 O2 Ho1 129.0(4) . . ?
Ho1 O8 H8WB 127(4) . . ?
Ho1 O8 H8WA 114(4) . . ?
H8WB O8 H8WA 119(4) . . ?
C17 O4 Ho1 128.3(4) . . ?
C22 O6 Ho1 135.8(4) . . ?
C14 O3 Ho1 130.8(4) . . ?
C7 N1 O1 125.8(4) . . ?
C7 N1 C5 111.4(4) . . ?
O1 N1 C5 122.3(4) . . ?
C8 N3 C9 119.0(4) . . ?
C19 O5 Ho1 129.9(4) . . ?
C7 N2 C6 110.6(4) . . ?
C7 N2 H17 125(3) . . ?
C6 N2 H17 124(3) . . ?
N1 C7 N2 110.7(4) . . ?
N1 C7 C8 127.9(4) . . ?
N2 C7 C8 121.3(4) . . ?
N3 C9 C8 117.9(5) . 2_666 ?
N3 C9 C10 118.5(5) . . ?
C8 C9 C10 123.6(5) 2_666 . ?
N3 C8 C9 123.1(4) . 2_666 ?
N3 C8 C7 115.7(4) . . ?
C9 C8 C7 121.0(4) 2_666 . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C3 C5 N1 111.4(5) . . ?
C3 C5 C4 109.9(6) . . ?
N1 C5 C4 104.5(5) . . ?
C3 C5 C6 118.4(6) . . ?
N1 C5 C6 100.4(4) . . ?
C4 C5 C6 111.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C22 C23 126.2(5) . . ?
O6 C22 C21 114.4(6) . . ?
C23 C22 C21 119.3(6) . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
N2 C6 C2 110.9(6) . . ?
N2 C6 C1 108.1(6) . . ?
C2 C6 C1 109.3(6) . . ?
N2 C6 C5 99.7(4) . . ?
C2 C6 C5 117.1(6) . . ?
C1 C6 C5 111.1(6) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C12 C13 128.2(6) . . ?
O2 C12 C11 114.6(6) . . ?
C13 C12 C11 117.2(6) . . ?
O4 C17 C18 126.7(6) . . ?
O4 C17 C16 115.3(6) . . ?
C18 C17 C16 118.0(6) . . ?
O3 C14 C13 126.9(6) . . ?
O3 C14 C15 113.1(6) . . ?
C13 C14 C15 120.0(6) . . ?
C24 C23 C22 122.5(6) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
O7 C24 C23 126.9(6) . . ?
O7 C24 C25 114.3(5) . . ?
C23 C24 C25 118.8(6) . . ?
O5 C19 C18 127.5(5) . . ?
O5 C19 C20 114.0(6) . . ?
C18 C19 C20 118.5(6) . . ?
F15B C21 F13B 118(2) . . ?
F15B C21 F14B 99(2) . . ?
F13B C21 F14B 103(2) . . ?
F13A C21 F14A 107.0(11) . . ?
F13A C21 F15A 105.2(9) . . ?
F14A C21 F15A 107.2(10) . . ?
F15B C21 C22 115.6(13) . . ?
F13B C21 C22 106.3(17) . . ?
F14B C21 C22 114.4(13) . . ?
F13A C21 C22 114.3(7) . . ?
F14A C21 C22 111.0(7) . . ?
F15A C21 C22 111.7(7) . . ?
F1B C11 F3B 114(3) . . ?
F1A C11 F3A 108.4(11) . . ?
F1A C11 F2A 110.6(12) . . ?
F3A C11 F2A 103.9(10) . . ?
F1B C11 F2B 93(2) . . ?
F3B C11 F2B 113(2) . . ?
F1B C11 C12 113.4(17) . . ?
F1A C11 C12 110.4(9) . . ?
F3B C11 C12 110.7(18) . . ?
F3A C11 C12 112.9(8) . . ?
F2A C11 C12 110.4(7) . . ?
F2B C11 C12 111.6(13) . . ?
F9B C16 F7B 107(2) . . ?
F8A C16 F9A 107.2(10) . . ?
F8A C16 F7A 103.7(10) . . ?
F9A C16 F7A 110.7(11) . . ?
F9B C16 F8B 113(2) . . ?
F7B C16 F8B 96(2) . . ?
F9B C16 C17 113.8(15) . . ?
F7B C16 C17 119.9(14) . . ?
F8A C16 C17 111.7(7) . . ?
F9A C16 C17 113.7(8) . . ?
F7A C16 C17 109.3(8) . . ?
F8B C16 C17 105.3(16) . . ?
C5 C3 H3A 109.5 . . ?
C5 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C5 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C1 H1A 109.5 . . ?
C6 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C6 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F11B C20 F12B 105(2) . . ?
F10A C20 F12A 107.5(11) . . ?
F10A C20 F11A 107.7(10) . . ?
F12A C20 F11A 106.3(9) . . ?
F11B C20 F10B 109(3) . . ?
F12B C20 F10B 110(2) . . ?
F11B C20 C19 112(2) . . ?
F10A C20 C19 110.0(8) . . ?
F12B C20 C19 110.4(19) . . ?
F12A C20 C19 114.0(9) . . ?
F11A C20 C19 110.9(7) . . ?
F10B C20 C19 110.5(16) . . ?
F5A C15 F4A 111.3(14) . . ?
F4B C15 F6B 112(2) . . ?
F4B C15 F5B 110(2) . . ?
F6B C15 F5B 96.3(15) . . ?
F5A C15 F6A 107.1(13) . . ?
F4A C15 F6A 101.0(10) . . ?
F5A C15 C14 114.6(9) . . ?
F4B C15 C14 112.0(15) . . ?
F4A C15 C14 111.6(7) . . ?
F6B C15 C14 111.5(11) . . ?
F5B C15 C14 113.3(9) . . ?
F6A C15 C14 110.3(8) . . ?
F18B C25 F16B 93(3) . . ?
F18B C25 F17B 108(2) . . ?
F16B C25 F17B 114(2) . . ?
F18A C25 F17A 108.4(10) . . ?
F18A C25 F16A 101.9(11) . . ?
F17A C25 F16A 110.1(10) . . ?
F18B C25 C24 115(2) . . ?
F16B C25 C24 121.7(16) . . ?
F18A C25 C24 116.5(8) . . ?
F17B C25 C24 104.5(15) . . ?
F17A C25 C24 111.4(8) . . ?
F16A C25 C24 108.0(9) . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.140

