# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1974390'
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
#=====================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H49 O37 N8 Gd3'
_chemical_formula_sum            'C75 H49 Gd3 N8 O37'
_chemical_formula_weight         2125.97

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'
Gd Gd -0.1653 3.9035 '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'

_symmetry_cell_setting           Triclic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3007(7)
_cell_length_b                   17.1091(5)
_cell_length_c                   18.9641(7)
_cell_angle_alpha                88.689(3)
_cell_angle_beta                 83.151(3)
_cell_angle_gamma                70.462(4)
_cell_volume                     4340.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10472
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2086
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74170
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16061
_reflns_number_gt                10472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1249P)²+14.7236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16061
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.43517(4) 0.50541(3) 0.78591(2) 0.03256(16) Uani 1 1 d . . .
Gd2 Gd 0.51877(4) 0.74855(3) 0.28512(2) 0.03830(17) Uani 1 1 d . . .
Gd3 Gd 0.48053(4) 1.00928(3) 0.21940(2) 0.04130(18) Uani 1 1 d . . .
O19 O 0.3786(5) 0.3916(4) 0.7626(3) 0.0339(15) Uani 1 1 d . . .
O13 O 0.5675(6) 0.2655(4) 0.8087(3) 0.0416(17) Uani 1 1 d . . .
O14 O 0.5356(6) 0.3949(4) 0.8467(3) 0.0413(17) Uani 1 1 d . . .
O16 O 0.6133(6) 0.3475(4) 1.1681(3) 0.0392(17) Uani 1 1 d . . .
O12 O 0.4205(6) 1.0696(4) 0.6951(3) 0.0459(18) Uani 1 1 d . . .
O1 O 0.3589(6) 0.5639(4) 0.6877(3) 0.0466(18) Uani 1 1 d . . .
O22 O 0.4211(6) 0.8938(4) 0.2537(4) 0.0406(17) Uani 1 1 d . . .
O15 O 0.5639(6) 0.4481(4) 1.0931(3) 0.0446(18) Uani 1 1 d . . .
O18 O 0.2659(6) 0.5393(5) 0.8339(4) 0.053(2) Uani 1 1 d . . .
O11 O 0.4502(7) 1.1703(4) 0.6302(3) 0.049(2) Uani 1 1 d . . .
O5 O 0.6226(5) 0.7729(4) 0.1908(3) 0.0367(16) Uani 1 1 d . . .
O4 O 0.4537(5) 0.5766(4) 0.3112(3) 0.0438(18) Uani 1 1 d . . .
O3 O 0.4873(6) 0.6660(4) 0.3791(4) 0.051(2) Uani 1 1 d . . .
O20 O 0.3070(6) 0.3324(5) 0.6941(4) 0.0487(19) Uani 1 1 d . . .
O9 O 0.3891(6) 1.0656(5) 0.3247(3) 0.051(2) Uani 1 1 d . . .
O7 O 0.5141(7) 0.9389(4) -0.0984(4) 0.057(2) Uani 1 1 d . . .
O8 O 0.5739(7) 0.8404(4) -0.1788(4) 0.052(2) Uani 1 1 d . . .
N8 N 0.7137(6) 0.0847(4) 1.0111(4) 0.0284(17) Uani 1 1 d . . .
O4W O 0.5796(6) 0.5478(5) 0.7690(4) 0.0496(19) Uani 1 1 d . . .
H4W H 0.5627 0.5972 0.7596 0.074 Uiso 1 1 calc R . .
N4 N 0.7082(6) 0.5790(4) -0.0266(4) 0.0308(18) Uani 1 1 d . . .
O6 O 0.5739(6) 0.8996(4) 0.1439(4) 0.053(2) Uani 1 1 d . . .
N2 N 0.2828(6) 0.4222(5) 0.4814(4) 0.0336(18) Uani 1 1 d . . .
N6 N 0.2754(6) 0.9203(5) 0.5352(4) 0.0353(19) Uani 1 1 d . . .
C68 C 0.5817(7) 0.3410(5) 0.9813(4) 0.028(2) Uani 1 1 d . . .
H68 H 0.5506 0.3975 0.9753 0.034 Uiso 1 1 calc R . .
C15 C 0.4089(7) 0.5774(5) 0.4344(5) 0.029(2) Uani 1 1 d . . .
C31 C 0.6144(7) 0.7852(5) 0.0667(4) 0.028(2) Uani 1 1 d . . .
O3W O 0.6229(7) 1.0542(5) 0.2176(5) 0.067(2) Uani 1 1 d . . .
H3W H 0.6044 1.1029 0.2307 0.101 Uiso 1 1 calc R . .
C18 C 0.4524(8) 0.6088(6) 0.3708(5) 0.034(2) Uani 1 1 d . . .
C13 C 0.3723(7) 0.5751(6) 0.5627(4) 0.028(2) Uani 1 1 d . . .
C67 C 0.6107(7) 0.3124(5) 1.0473(4) 0.027(2) Uani 1 1 d . . .
C51 C 0.3811(8) 1.0740(5) 0.4497(4) 0.032(2) Uani 1 1 d . . .
C30 C 0.6525(7) 0.6984(5) 0.0546(5) 0.031(2) Uani 1 1 d . . .
H30 H 0.6694 0.6625 0.0922 0.038 Uiso 1 1 calc R . .
C71 C 0.5948(7) 0.3724(6) 1.1070(5) 0.030(2) Uani 1 1 d . . .
C50 C 0.4089(7) 1.1040(5) 0.5080(5) 0.030(2) Uani 1 1 d . . .
H50 H 0.4387 1.1447 0.5019 0.036 Uiso 1 1 calc R . .
C72 C 0.5629(7) 0.3176(6) 0.8543(5) 0.031(2) Uani 1 1 d . . .
C69 C 0.5985(7) 0.2867(5) 0.9242(5) 0.027(2) Uani 1 1 d . . .
C14 C 0.4116(7) 0.6046(5) 0.5029(5) 0.028(2) Uani 1 1 d . . .
H14 H 0.4415 0.6444 0.5079 0.034 Uiso 1 1 calc R . .
C53 C 0.4248(8) 1.1068(6) 0.6382(4) 0.033(2) Uani 1 1 d . . .
C7 C 0.2271(8) 0.4252(7) 0.4300(6) 0.043(3) Uani 1 1 d . . .
H7 H 0.2148 0.4697 0.3992 0.051 Uiso 1 1 calc R . .
C16 C 0.3669(7) 0.5147(6) 0.4284(5) 0.031(2) Uani 1 1 d . . .
H16 H 0.3662 0.4929 0.3841 0.037 Uiso 1 1 calc R . .
C12 C 0.3300(7) 0.5143(5) 0.5566(5) 0.032(2) Uani 1 1 d . . .
H12 H 0.3041 0.4926 0.5967 0.038 Uiso 1 1 calc R . .
C11 C 0.3272(7) 0.4863(5) 0.4887(5) 0.029(2) Uani 1 1 d . . .
C49 C 0.3929(7) 1.0744(5) 0.5751(5) 0.029(2) Uani 1 1 d . . .
O21 O 0.3462(6) 0.8185(6) 0.3251(4) 0.067(2) Uani 1 1 d . . .
C36 C 0.5584(8) 0.8646(6) -0.1157(5) 0.039(2) Uani 1 1 d . . .
N7 N 0.9150(8) -0.3439(5) 1.0626(6) 0.057(3) Uani 1 1 d . . .
C66 C 0.6530(7) 0.2285(6) 1.0572(5) 0.033(2) Uani 1 1 d . . .
H66 H 0.6707 0.2086 1.1015 0.040 Uiso 1 1 calc R . .
C48 C 0.3489(7) 1.0123(5) 0.5849(5) 0.033(2) Uani 1 1 d . . .
H48 H 0.3389 0.9910 0.6296 0.040 Uiso 1 1 calc R . .
C29 C 0.6644(7) 0.6677(5) -0.0133(5) 0.027(2) Uani 1 1 d . . .
C52 C 0.3360(8) 1.0144(6) 0.4596(5) 0.035(2) Uani 1 1 d . . .
H52 H 0.3155 0.9946 0.4211 0.042 Uiso 1 1 calc R . .
C42 C 0.1878(8) 0.7989(6) 0.5550(6) 0.040(2) Uani 1 1 d . . .
C33 C 0.5915(7) 0.8056(6) -0.0573(5) 0.031(2) Uani 1 1 d . . .
C35 C 0.6041(8) 0.8202(6) 0.1397(5) 0.035(2) Uani 1 1 d . . .
O2W O 0.3190(7) 1.0357(6) 0.1876(5) 0.078(3) Uani 1 1 d . . .
C32 C 0.5822(7) 0.8360(6) 0.0109(5) 0.032(2) Uani 1 1 d . . .
H32 H 0.5532 0.8929 0.0194 0.039 Uiso 1 1 calc R . .
C17 C 0.3802(8) 0.6034(7) 0.6370(5) 0.041(2) Uani 1 1 d . . .
C25 C 0.8269(8) 0.4499(6) -0.0035(6) 0.041(2) Uani 1 1 d . . .
H25 H 0.8783 0.4192 0.0219 0.049 Uiso 1 1 calc R . .
C47 C 0.3212(7) 0.9841(5) 0.5264(5) 0.031(2) Uani 1 1 d . . .
C65 C 0.6688(7) 0.1742(5) 1.0010(5) 0.030(2) Uani 1 1 d . . .
C70 C 0.6435(7) 0.2025(5) 0.9341(5) 0.032(2) Uani 1 1 d . . .
H70 H 0.6567 0.1652 0.8964 0.038 Uiso 1 1 calc R . .
C10 C 0.2557(8) 0.2997(6) 0.5238(6) 0.040(2) Uani 1 1 d . . .
H10 H 0.2651 0.2582 0.5574 0.047 Uiso 1 1 calc R . .
C8 C 0.1870(8) 0.3642(7) 0.4210(6) 0.047(3) Uani 1 1 d . . .
H8 H 0.1519 0.3655 0.3824 0.056 Uiso 1 1 calc R . .
C59 C 0.8989(9) -0.3112(7) 0.9965(7) 0.054(3) Uani 1 1 d . . .
H59 H 0.9142 -0.3481 0.9582 0.065 Uiso 1 1 calc R . .
N3 N 0.9206(8) 0.1495(7) -0.0896(8) 0.072(3) Uani 1 1 d . . .
C34 C 0.6355(7) 0.7209(6) -0.0691(5) 0.035(2) Uani 1 1 d . . .
H34 H 0.6458 0.6993 -0.1151 0.042 Uiso 1 1 calc R . .
C9 C 0.2985(8) 0.3598(6) 0.5286(5) 0.039(2) Uani 1 1 d . . .
H9 H 0.3384 0.3577 0.5644 0.047 Uiso 1 1 calc R . .
C6 C 0.1986(7) 0.2999(6) 0.4696(5) 0.039(2) Uani 1 1 d . . .
C24 C 0.7932(7) 0.4111(6) -0.0541(5) 0.034(2) Uani 1 1 d . . .
C23 C 0.8400(8) 0.3196(6) -0.0679(5) 0.038(2) Uani 1 1 d . . .
C74 C 0.3039(9) 0.3917(7) 0.7330(6) 0.048(3) Uani 1 1 d . . .
H74 H 0.2771 0.3678 0.7748 0.058 Uiso 1 1 calc R . .
C58 C 0.8627(8) -0.2298(6) 0.9833(5) 0.041(2) Uani 1 1 d . . .
H58 H 0.8527 -0.2113 0.9374 0.049 Uiso 1 1 calc R . .
C63 C 0.6881(9) 0.0323(7) 0.9731(6) 0.047(3) Uani 1 1 d . . .
H63 H 0.6418 0.0526 0.9409 0.057 Uiso 1 1 calc R . .
C39 C 0.1458(8) 0.7306(7) 0.5671(6) 0.046(3) Uani 1 1 d . . .
C45 C 0.2541(9) 0.7987(7) 0.4961(6) 0.048(3) Uani 1 1 d . . .
H45 H 0.2692 0.7572 0.4615 0.058 Uiso 1 1 calc R . .
O2 O 0.4024(13) 0.6648(9) 0.6405(5) 0.140(7) Uani 1 1 d . . .
O17 O 0.1073(8) 0.6117(7) 0.8453(6) 0.088(3) Uani 1 1 d . . .
C64 C 0.7298(9) -0.0514(6) 0.9813(6) 0.044(3) Uani 1 1 d . . .
H64 H 0.7132 -0.0877 0.9535 0.053 Uiso 1 1 calc R . .
C26 C 0.7830(7) 0.5343(6) 0.0083(5) 0.036(2) Uani 1 1 d . . .
H26 H 0.8063 0.5605 0.0413 0.043 Uiso 1 1 calc R . .
N5 N 0.0680(8) 0.6017(7) 0.5868(8) 0.072(3) Uani 1 1 d . . .
C46 C 0.2980(9) 0.8581(6) 0.4876(5) 0.044(3) Uani 1 1 d . . .
H46 H 0.3444 0.8555 0.4482 0.053 Uiso 1 1 calc R . .
C60 C 0.7965(8) -0.0824(6) 1.0306(5) 0.035(2) Uani 1 1 d . . .
C57 C 0.8405(8) -0.1742(6) 1.0397(6) 0.038(2) Uani 1 1 d . . .
C28 C 0.6725(8) 0.5421(6) -0.0747(5) 0.039(2) Uani 1 1 d . . .
H28 H 0.6188 0.5737 -0.0979 0.047 Uiso 1 1 calc R . .
C44 C 0.2070(9) 0.9230(7) 0.5925(6) 0.049(3) Uani 1 1 d . . .
H44 H 0.1888 0.9669 0.6250 0.059 Uiso 1 1 calc R . .
C62 C 0.7815(9) 0.0562(7) 1.0576(5) 0.047(3) Uani 1 1 d . . .
H62 H 0.8015 0.0933 1.0820 0.056 Uiso 1 1 calc R . .
C22 C 0.8767(8) 0.2671(6) -0.0133(6) 0.048(3) Uani 1 1 d . . .
H22 H 0.8745 0.2882 0.0319 0.058 Uiso 1 1 calc R . .
N1 N 0.0798(10) 0.1066(8) 0.4448(11) 0.092(5) Uani 1 1 d . . .
C56 C 0.8563(9) -0.2060(6) 1.1072(6) 0.049(3) Uani 1 1 d . . .
H56 H 0.8415 -0.1700 1.1461 0.059 Uiso 1 1 calc R . .
C54 C 0.4023(9) 1.1030(7) 0.3755(5) 0.049(3) Uani 1 1 d . . .
O10 O 0.4233(12) 1.1680(8) 0.3696(5) 0.125(6) Uani 1 1 d . . .
C27 C 0.7142(8) 0.4600(6) -0.0893(5) 0.041(2) Uani 1 1 d . . .
H27 H 0.6899 0.4358 -0.1231 0.049 Uiso 1 1 calc R . .
C21 C 0.9171(9) 0.1816(7) -0.0277(8) 0.062(4) Uani 1 1 d . . .
H21 H 0.9425 0.1465 0.0087 0.074 Uiso 1 1 calc R . .
C5 C 0.1560(8) 0.2355(7) 0.4632(7) 0.049(3) Uani 1 1 d . . .
C61 C 0.8211(9) -0.0275(6) 1.0689(6) 0.045(3) Uani 1 1 d . . .
H61 H 0.8648 -0.0466 1.1030 0.054 Uiso 1 1 calc R . .
C20 C 0.8453(9) 0.2847(7) -0.1329(7) 0.055(3) Uani 1 1 d . . .
H20 H 0.8210 0.3178 -0.1708 0.066 Uiso 1 1 calc R . .
C41 C 0.0860(9) 0.6275(7) 0.5244(8) 0.058(3) Uani 1 1 d . . .
H41 H 0.0712 0.6026 0.4861 0.070 Uiso 1 1 calc R . .
C40 C 0.1266(9) 0.6907(7) 0.5106(7) 0.055(3) Uani 1 1 d . . .
H40 H 0.1405 0.7058 0.4641 0.066 Uiso 1 1 calc R . .
C43 C 0.1649(9) 0.8625(7) 0.6031(6) 0.053(3) Uani 1 1 d . . .
H43 H 0.1201 0.8646 0.6434 0.064 Uiso 1 1 calc R . .
C55 C 0.8935(10) -0.2896(7) 1.1167(7) 0.061(3) Uani 1 1 d . . .
H55 H 0.9041 -0.3094 1.1622 0.073 Uiso 1 1 calc R . .
C38 C 0.1287(9) 0.7031(7) 0.6338(7) 0.057(3) Uani 1 1 d . . .
H38 H 0.1414 0.7280 0.6730 0.069 Uiso 1 1 calc R . .
C4 C 0.1269(9) 0.1952(7) 0.5229(8) 0.063(4) Uani 1 1 d . . .
H4 H 0.1312 0.2096 0.5690 0.075 Uiso 1 1 calc R . .
C2 C 0.1459(9) 0.2088(7) 0.3956(8) 0.059(3) Uani 1 1 d . . .
H2 H 0.1636 0.2336 0.3543 0.071 Uiso 1 1 calc R . .
C37 C 0.0909(11) 0.6355(8) 0.6426(8) 0.072(4) Uani 1 1 d . . .
H37 H 0.0821 0.6147 0.6877 0.086 Uiso 1 1 calc R . .
C75 C 0.3416(11) 0.8889(8) 0.2891(7) 0.063(4) Uani 1 1 d . . .
H75 H 0.3212 0.8690 0.2474 0.076 Uiso 1 1 calc R . .
C19 C 0.8857(12) 0.2026(9) -0.1416(9) 0.078(4) Uani 1 1 d . . .
H19 H 0.8900 0.1803 -0.1866 0.093 Uiso 1 1 calc R . .
C1 C 0.1084(12) 0.1441(9) 0.3935(11) 0.088(5) Uani 1 1 d . . .
H1 H 0.1038 0.1261 0.3485 0.106 Uiso 1 1 calc R . .
C3 C 0.0899(10) 0.1304(8) 0.5070(12) 0.089(6) Uani 1 1 d . . .
H3 H 0.0711 0.1023 0.5456 0.106 Uiso 1 1 calc R . .
O8W O 0.6056(9) 0.6988(6) 0.7360(6) 0.096(4) Uani 1 1 d . . .
O7W O 0.6515(10) 1.2022(7) 0.2503(7) 0.108(4) Uani 1 1 d . . .
O6W O 1.0013(9) -0.5101(6) 1.1128(7) 0.096(3) Uani 1 1 d . . .
O5W O 0.8242(11) 0.9507(7) 0.2549(5) 0.117(5) Uani 1 1 d . . .
O1W O 0.7700(9) 0.4483(7) 0.7167(6) 0.101(4) Uani 1 1 d . . .
C73 C 0.1959(11) 0.6001(9) 0.8227(7) 0.063(3) Uani 1 1 d . . .
H73 H 0.2099 0.6412 0.7949 0.075 Uiso 1 1 calc R . .
O9W O 0.9622(12) -0.0284(7) -0.1001(10) 0.149(6) Uani 1 1 d . . .
O10W O 0.8492(15) 1.1549(13) 0.1734(11) 0.192(8) Uiso 1 1 d . . .
O11W O 0.2155(18) 0.7240(14) 0.3256(13) 0.219(9) Uiso 1 1 d . . .
O12W O 0.0171(16) 0.4549(13) 0.5972(11) 0.194(8) Uiso 1 1 d . . .
O13W O 0.178(2) 0.2356(16) 0.7017(14) 0.249(11) Uiso 1 1 d . . .
O14W O 0.188(3) 1.107(2) 0.195(2) 0.371(19) Uiso 1 1 d . . .
O15W O 0.898(3) 0.499(2) 0.7776(19) 0.338(17) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.307(7) . ?
Gd1 O14 2.334(6) . ?
Gd1 O18 2.363(8) . ?
Gd1 O4W 2.393(7) . ?
Gd1 O4 2.411(7) 2_666 ?
Gd1 O19 2.413(6) . ?
Gd1 O15 2.449(6) 2_667 ?
Gd1 O16 2.522(6) 2_667 ?
Gd1 C71 2.840(8) 2_667 ?
Gd2 O5 2.308(6) . ?
Gd2 O11 2.321(6) 2_676 ?
Gd2 O13 2.342(6) 2_666 ?
Gd2 O3 2.342(7) . ?
Gd2 O21 2.391(8) . ?
Gd2 O19 2.480(6) 2_666 ?
Gd2 O20 2.486(8) 2_666 ?
Gd2 O22 2.508(7) . ?
Gd2 C74 2.840(12) 2_666 ?
Gd2 C75 2.844(14) . ?
Gd3 O9 2.291(7) . ?
Gd3 O6 2.312(7) . ?
Gd3 O2W 2.351(9) . ?
Gd3 O12 2.372(7) 2_676 ?
Gd3 O3W 2.402(9) . ?
Gd3 O22 2.446(7) . ?
Gd3 O7 2.443(7) 2_675 ?
Gd3 O8 2.555(7) 2_675 ?
Gd3 C36 2.846(9) 2_675 ?
O19 C74 1.264(13) . ?
O19 Gd2 2.480(6) 2_666 ?
O13 C72 1.238(10) . ?
O13 Gd2 2.342(6) 2_666 ?
O14 C72 1.257(11) . ?
O16 C71 1.253(11) . ?
O16 Gd1 2.522(6) 2_667 ?
O12 C53 1.246(11) . ?
O12 Gd3 2.372(7) 2_676 ?
O1 C17 1.231(12) . ?
O22 C75 1.275(15) . ?
O15 C71 1.254(11) . ?
O15 Gd1 2.449(6) 2_667 ?
O18 C73 1.214(15) . ?
O11 C53 1.255(11) . ?
O11 Gd2 2.321(6) 2_676 ?
O5 C35 1.243(10) . ?
O4 C18 1.264(11) . ?
O4 Gd1 2.411(7) 2_666 ?
O3 C18 1.259(12) . ?
O20 C74 1.253(13) . ?
O20 Gd2 2.486(8) 2_666 ?
O9 C54 1.236(12) . ?
O7 C36 1.247(12) . ?
O7 Gd3 2.443(7) 2_675 ?
O8 C36 1.245(11) . ?
O8 Gd3 2.555(7) 2_675 ?
N8 C63 1.329(13) . ?
N8 C62 1.350(13) . ?
N8 C65 1.466(11) . ?
O4W H4W 0.8200 . ?
N4 C26 1.328(12) . ?
N4 C28 1.359(12) . ?
N4 C29 1.451(11) . ?
O6 C35 1.282(11) . ?
N2 C7 1.321(12) . ?
N2 C9 1.355(12) . ?
N2 C11 1.455(12) . ?
N6 C46 1.340(12) . ?
N6 C44 1.364(13) . ?
N6 C47 1.446(12) . ?
C68 C69 1.388(12) . ?
C68 C67 1.393(12) . ?
C68 H68 0.9300 . ?
C15 C14 1.399(12) . ?
C15 C16 1.406(13) . ?
C15 C18 1.465(13) . ?
C31 C32 1.377(12) . ?
C31 C30 1.414(12) . ?
C31 C35 1.493(12) . ?
O3W H3W 0.8200 . ?
C13 C14 1.367(12) . ?
C13 C12 1.380(13) . ?
C13 C17 1.529(12) . ?
C67 C66 1.377(12) . ?
C67 C71 1.491(11) . ?
C51 C52 1.375(13) . ?
C51 C50 1.382(12) . ?
C51 C54 1.510(13) . ?
C30 C29 1.370(12) . ?
C30 H30 0.9300 . ?
C71 Gd1 2.840(8) 2_667 ?
C50 C49 1.381(13) . ?
C50 H50 0.9300 . ?
C72 C69 1.497(12) . ?
C69 C70 1.386(12) . ?
C14 H14 0.9300 . ?
C53 C49 1.509(12) . ?
C7 C8 1.372(14) . ?
C7 H7 0.9300 . ?
C16 C11 1.368(12) . ?
C16 H16 0.9300 . ?
C12 C11 1.395(12) . ?
C12 H12 0.9300 . ?
C49 C48 1.403(13) . ?
O21 C75 1.358(15) . ?
C36 C33 1.491(13) . ?
C36 Gd3 2.846(9) 2_675 ?
N7 C55 1.337(15) . ?
N7 C59 1.373(16) . ?
C66 C65 1.378(13) . ?
C66 H66 0.9300 . ?
C48 C47 1.371(13) . ?
C48 H48 0.9300 . ?
C29 C34 1.389(13) . ?
C52 C47 1.377(13) . ?
C52 H52 0.9300 . ?
C42 C43 1.363(15) . ?
C42 C45 1.376(15) . ?
C42 C39 1.484(14) . ?
C33 C32 1.381(13) . ?
C33 C34 1.384(13) . ?
C32 H32 0.9300 . ?
C17 O2 1.199(13) . ?
C25 C26 1.381(13) . ?
C25 C24 1.394(14) . ?
C25 H25 0.9300 . ?
C65 C70 1.393(13) . ?
C70 H70 0.9300 . ?
C10 C9 1.370(14) . ?
C10 C6 1.387(15) . ?
C10 H10 0.9300 . ?
C8 C6 1.398(14) . ?
C8 H8 0.9300 . ?
C59 C58 1.343(15) . ?
C59 H59 0.9300 . ?
N3 C21 1.297(17) . ?
N3 C19 1.348(19) . ?
C34 H34 0.9300 . ?
C9 H9 0.9300 . ?
C6 C5 1.439(15) . ?
C24 C27 1.395(14) . ?
C24 C23 1.497(13) . ?
C23 C20 1.365(15) . ?
C23 C22 1.388(15) . ?
C74 Gd2 2.840(12) 2_666 ?
C74 H74 0.9800 . ?
C58 C57 1.384(14) . ?
C58 H58 0.9300 . ?
C63 C64 1.368(14) . ?
C63 H63 0.9300 . ?
C39 C38 1.363(16) . ?
C39 C40 1.387(16) . ?
C45 C46 1.359(15) . ?
C45 H45 0.9300 . ?
O17 C73 1.239(16) . ?
C64 C60 1.384(15) . ?
C64 H64 0.9300 . ?
C26 H26 0.9300 . ?
N5 C41 1.281(17) . ?
N5 C37 1.342(18) . ?
C46 H46 0.9300 . ?
C60 C61 1.359(14) . ?
C60 C57 1.499(13) . ?
C57 C56 1.393(15) . ?
C28 C27 1.350(14) . ?
C28 H28 0.9300 . ?
C44 C43 1.360(15) . ?
C44 H44 0.9300 . ?
C62 C61 1.375(14) . ?
C62 H62 0.9300 . ?
C22 C21 1.401(16) . ?
C22 H22 0.9300 . ?
N1 C1 1.26(2) . ?
N1 C3 1.30(2) . ?
C56 C55 1.365(15) . ?
C56 H56 0.9300 . ?
C54 O10 1.245(14) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C5 C4 1.405(17) . ?
C5 C2 1.410(17) . ?
C61 H61 0.9300 . ?
C20 C19 1.335(17) . ?
C20 H20 0.9300 . ?
C41 C40 1.394(16) . ?
C41 H41 0.9300 . ?
C40 H40 0.9300 . ?
C43 H43 0.9300 . ?
C55 H55 0.9300 . ?
C38 C37 1.430(17) . ?
C38 H38 0.9300 . ?
C4 C3 1.43(2) . ?
C4 H4 0.9300 . ?
C2 C1 1.387(19) . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C75 H75 0.9800 . ?
C19 H19 0.9300 . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C73 H73 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O14 152.9(2) . . ?
O1 Gd1 O18 80.3(3) . . ?
O14 Gd1 O18 110.3(3) . . ?
O1 Gd1 O4W 100.0(3) . . ?
O14 Gd1 O4W 84.6(3) . . ?
O18 Gd1 O4W 146.8(3) . . ?
O1 Gd1 O4 77.1(3) . 2_666 ?
O14 Gd1 O4 79.0(2) . 2_666 ?
O18 Gd1 O4 138.1(3) . 2_666 ?
O4W Gd1 O4 72.5(2) . 2_666 ?
O1 Gd1 O19 84.8(2) . . ?
O14 Gd1 O19 76.0(2) . . ?
O18 Gd1 O19 71.2(2) . . ?
O4W Gd1 O19 142.1(2) . . ?
O4 Gd1 O19 72.0(2) 2_666 . ?
O1 Gd1 O15 135.9(2) . 2_667 ?
O14 Gd1 O15 71.1(2) . 2_667 ?
O18 Gd1 O15 77.4(3) . 2_667 ?
O4W Gd1 O15 80.0(3) . 2_667 ?
O4 Gd1 O15 140.8(3) 2_666 2_667 ?
O19 Gd1 O15 122.0(2) . 2_667 ?
O1 Gd1 O16 85.5(2) . 2_667 ?
O14 Gd1 O16 120.9(2) . 2_667 ?
O18 Gd1 O16 75.5(3) . 2_667 ?
O4W Gd1 O16 71.5(2) . 2_667 ?
O4 Gd1 O16 136.2(2) 2_666 2_667 ?
O19 Gd1 O16 146.4(2) . 2_667 ?
O15 Gd1 O16 52.3(2) 2_667 2_667 ?
O1 Gd1 C71 110.9(3) . 2_667 ?
O14 Gd1 C71 96.0(2) . 2_667 ?
O18 Gd1 C71 74.8(3) . 2_667 ?
O4W Gd1 C71 74.2(3) . 2_667 ?
O4 Gd1 C71 146.6(3) 2_666 2_667 ?
O19 Gd1 C71 139.3(3) . 2_667 ?
O15 Gd1 C71 26.1(2) 2_667 2_667 ?
O16 Gd1 C71 26.2(2) 2_667 2_667 ?
O5 Gd2 O11 97.9(2) . 2_676 ?
O5 Gd2 O13 80.4(3) . 2_666 ?
O11 Gd2 O13 150.7(2) 2_676 2_666 ?
O5 Gd2 O3 150.8(3) . . ?
O11 Gd2 O3 86.9(2) 2_676 . ?
O13 Gd2 O3 108.9(3) 2_666 . ?
O5 Gd2 O21 131.5(3) . . ?
O11 Gd2 O21 85.3(3) 2_676 . ?
O13 Gd2 O21 74.8(3) 2_666 . ?
O3 Gd2 O21 77.5(3) . . ?
O5 Gd2 O19 75.5(2) . 2_666 ?
O11 Gd2 O19 129.8(3) 2_676 2_666 ?
O13 Gd2 O19 78.4(2) 2_666 2_666 ?
O3 Gd2 O19 79.4(2) . 2_666 ?
O21 Gd2 O19 136.2(3) . 2_666 ?
O5 Gd2 O20 73.0(2) . 2_666 ?
O11 Gd2 O20 77.7(3) 2_676 2_666 ?
O13 Gd2 O20 128.2(2) 2_666 2_666 ?
O3 Gd2 O20 80.0(3) . 2_666 ?
O21 Gd2 O20 152.5(3) . 2_666 ?
O19 Gd2 O20 52.5(2) 2_666 2_666 ?
O5 Gd2 O22 78.5(2) . . ?
O11 Gd2 O22 76.4(2) 2_676 . ?
O13 Gd2 O22 74.6(2) 2_666 . ?
O3 Gd2 O22 130.3(3) . . ?
O21 Gd2 O22 55.0(3) . . ?
O19 Gd2 O22 145.1(2) 2_666 . ?
O20 Gd2 O22 138.1(2) 2_666 . ?
O5 Gd2 C74 71.9(3) . 2_666 ?
O11 Gd2 C74 103.8(3) 2_676 2_666 ?
O13 Gd2 C74 103.4(3) 2_666 2_666 ?
O3 Gd2 C74 79.0(3) . 2_666 ?
O21 Gd2 C74 154.2(3) . 2_666 ?
O19 Gd2 C74 26.4(3) 2_666 2_666 ?
O20 Gd2 C74 26.1(3) 2_666 2_666 ?
O22 Gd2 C74 150.2(3) . 2_666 ?
O5 Gd2 C75 104.1(3) . . ?
O11 Gd2 C75 80.2(3) 2_676 . ?
O13 Gd2 C75 72.0(3) 2_666 . ?
O3 Gd2 C75 105.1(4) . . ?
O21 Gd2 C75 28.4(4) . . ?
O19 Gd2 C75 149.9(3) 2_666 . ?
O20 Gd2 C75 157.1(3) 2_666 . ?
O22 Gd2 C75 26.6(3) . . ?
C74 Gd2 C75 174.6(3) 2_666 . ?
O9 Gd3 O6 153.5(3) . . ?
O9 Gd3 O2W 80.8(3) . . ?
O6 Gd3 O2W 101.7(3) . . ?
O9 Gd3 O12 77.3(3) . 2_676 ?
O6 Gd3 O12 83.7(2) . 2_676 ?
O2W Gd3 O12 137.5(3) . 2_676 ?
O9 Gd3 O3W 102.0(3) . . ?
O6 Gd3 O3W 89.9(3) . . ?
O2W Gd3 O3W 147.7(3) . . ?
O12 Gd3 O3W 73.1(3) 2_676 . ?
O9 Gd3 O22 82.6(3) . . ?
O6 Gd3 O22 73.8(3) . . ?
O2W Gd3 O22 69.7(3) . . ?
O12 Gd3 O22 71.7(2) 2_676 . ?
O3W Gd3 O22 142.5(3) . . ?
O9 Gd3 O7 133.1(3) . 2_675 ?
O6 Gd3 O7 71.8(2) . 2_675 ?
O2W Gd3 O7 74.6(3) . 2_675 ?
O12 Gd3 O7 144.1(3) 2_676 2_675 ?
O3W Gd3 O7 80.8(3) . 2_675 ?
O22 Gd3 O7 123.1(2) . 2_675 ?
O9 Gd3 O8 83.9(2) . 2_675 ?
O6 Gd3 O8 122.4(2) . 2_675 ?
O2W Gd3 O8 75.1(3) . 2_675 ?
O12 Gd3 O8 136.8(2) 2_676 2_675 ?
O3W Gd3 O8 73.2(3) . 2_675 ?
O22 Gd3 O8 143.9(3) . 2_675 ?
O7 Gd3 O8 51.6(2) 2_675 2_675 ?
O9 Gd3 C36 108.0(3) . 2_675 ?
O6 Gd3 C36 97.6(3) . 2_675 ?
O2W Gd3 C36 70.5(3) . 2_675 ?
O12 Gd3 C36 151.2(3) 2_676 2_675 ?
O3W Gd3 C36 78.1(3) . 2_675 ?
O22 Gd3 C36 136.4(3) . 2_675 ?
O7 Gd3 C36 25.9(2) 2_675 2_675 ?
O8 Gd3 C36 26.0(2) 2_675 2_675 ?
C74 O19 Gd1 129.5(6) . . ?
C74 O19 Gd2 92.9(6) . 2_666 ?
Gd1 O19 Gd2 127.6(3) . 2_666 ?
C72 O13 Gd2 139.1(6) . 2_666 ?
C72 O14 Gd1 144.3(6) . . ?
C71 O16 Gd1 91.2(5) . 2_667 ?
C53 O12 Gd3 143.0(7) . 2_676 ?
C17 O1 Gd1 134.7(7) . . ?
C75 O22 Gd3 133.7(7) . . ?
C75 O22 Gd2 91.5(7) . . ?
Gd3 O22 Gd2 129.2(3) . . ?
C71 O15 Gd1 94.6(5) . 2_667 ?
C73 O18 Gd1 128.1(8) . . ?
C53 O11 Gd2 129.5(6) . 2_676 ?
C35 O5 Gd2 131.1(6) . . ?
C18 O4 Gd1 142.7(7) . 2_666 ?
C18 O3 Gd2 122.3(6) . . ?
C74 O20 Gd2 92.9(7) . 2_666 ?
C54 O9 Gd3 135.5(8) . . ?
C36 O7 Gd3 95.5(6) . 2_675 ?
C36 O8 Gd3 90.2(6) . 2_675 ?
C63 N8 C62 120.6(8) . . ?
C63 N8 C65 119.3(8) . . ?
C62 N8 C65 120.1(8) . . ?
Gd1 O4W H4W 109.5 . . ?
C26 N4 C28 120.5(8) . . ?
C26 N4 C29 119.8(8) . . ?
C28 N4 C29 119.7(8) . . ?
C35 O6 Gd3 141.6(6) . . ?
C7 N2 C9 120.4(9) . . ?
C7 N2 C11 120.5(8) . . ?
C9 N2 C11 119.1(8) . . ?
C46 N6 C44 118.5(9) . . ?
C46 N6 C47 121.4(8) . . ?
C44 N6 C47 120.1(8) . . ?
C69 C68 C67 121.3(8) . . ?
C69 C68 H68 119.4 . . ?
C67 C68 H68 119.4 . . ?
C14 C15 C16 117.4(8) . . ?
C14 C15 C18 122.3(8) . . ?
C16 C15 C18 120.2(8) . . ?
C32 C31 C30 118.8(8) . . ?
C32 C31 C35 120.9(8) . . ?
C30 C31 C35 120.2(8) . . ?
Gd3 O3W H3W 109.5 . . ?
O3 C18 O4 123.9(9) . . ?
O3 C18 C15 117.6(8) . . ?
O4 C18 C15 118.4(8) . . ?
C14 C13 C12 119.6(8) . . ?
C14 C13 C17 121.7(8) . . ?
C12 C13 C17 118.6(8) . . ?
C66 C67 C68 119.6(8) . . ?
C66 C67 C71 120.4(8) . . ?
C68 C67 C71 120.0(8) . . ?
C52 C51 C50 118.8(8) . . ?
C52 C51 C54 119.6(8) . . ?
C50 C51 C54 121.5(9) . . ?
C29 C30 C31 119.2(8) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
O16 C71 O15 121.9(8) . . ?
O16 C71 C67 120.8(8) . . ?
O15 C71 C67 117.2(8) . . ?
O16 C71 Gd1 62.6(4) . 2_667 ?
O15 C71 Gd1 59.3(4) . 2_667 ?
C67 C71 Gd1 176.3(7) . 2_667 ?
C49 C50 C51 121.0(9) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
O13 C72 O14 126.2(9) . . ?
O13 C72 C69 117.8(8) . . ?
O14 C72 C69 115.9(8) . . ?
C68 C69 C70 118.7(8) . . ?
C68 C69 C72 120.8(8) . . ?
C70 C69 C72 120.3(8) . . ?
C13 C14 C15 122.9(8) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
O12 C53 O11 125.1(8) . . ?
O12 C53 C49 116.8(8) . . ?
O11 C53 C49 118.1(8) . . ?
N2 C7 C8 121.4(10) . . ?
N2 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C11 C16 C15 119.0(8) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C16 C11 C12 122.9(8) . . ?
C16 C11 N2 118.3(8) . . ?
C12 C11 N2 118.7(8) . . ?
C50 C49 C48 120.2(8) . . ?
C50 C49 C53 120.5(8) . . ?
C48 C49 C53 119.4(8) . . ?
C75 O21 Gd2 94.7(8) . . ?
O8 C36 O7 121.6(9) . . ?
O8 C36 C33 121.2(9) . . ?
O7 C36 C33 117.1(8) . . ?
O8 C36 Gd3 63.8(5) . 2_675 ?
O7 C36 Gd3 58.7(5) . 2_675 ?
C33 C36 Gd3 169.7(7) . 2_675 ?
C55 N7 C59 116.6(9) . . ?
C65 C66 C67 119.5(9) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C47 C48 C49 117.7(8) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C30 C29 C34 120.6(8) . . ?
C30 C29 N4 119.5(8) . . ?
C34 C29 N4 120.0(8) . . ?
C51 C52 C47 120.3(9) . . ?
C51 C52 H52 119.9 . . ?
C47 C52 H52 119.9 . . ?
C43 C42 C45 117.6(10) . . ?
C43 C42 C39 121.2(10) . . ?
C45 C42 C39 121.1(10) . . ?
C32 C33 C34 118.1(8) . . ?
C32 C33 C36 119.3(8) . . ?
C34 C33 C36 122.6(8) . . ?
O5 C35 O6 125.2(8) . . ?
O5 C35 C31 119.9(8) . . ?
O6 C35 C31 114.9(8) . . ?
C31 C32 C33 122.2(8) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
O2 C17 O1 125.9(10) . . ?
O2 C17 C13 116.5(9) . . ?
O1 C17 C13 117.5(9) . . ?
C26 C25 C24 119.3(9) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C48 C47 C52 122.0(9) . . ?
C48 C47 N6 118.8(8) . . ?
C52 C47 N6 119.2(8) . . ?
C66 C65 C70 121.3(8) . . ?
C66 C65 N8 119.8(8) . . ?
C70 C65 N8 118.9(8) . . ?
C69 C70 C65 119.6(8) . . ?
C69 C70 H70 120.2 . . ?
C65 C70 H70 120.2 . . ?
C9 C10 C6 121.1(9) . . ?
C9 C10 H10 119.5 . . ?
C6 C10 H10 119.5 . . ?
C7 C8 C6 120.2(10) . . ?
C7 C8 H8 119.9 . . ?
C6 C8 H8 119.9 . . ?
C58 C59 N7 124.6(10) . . ?
C58 C59 H59 117.7 . . ?
N7 C59 H59 117.7 . . ?
C21 N3 C19 116.9(11) . . ?
C33 C34 C29 120.9(9) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
N2 C9 C10 120.1(10) . . ?
N2 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C6 C8 116.6(9) . . ?
C10 C6 C5 121.2(10) . . ?
C8 C6 C5 122.2(10) . . ?
C25 C24 C27 117.7(9) . . ?
C25 C24 C23 120.1(9) . . ?
C27 C24 C23 122.2(9) . . ?
C20 C23 C22 117.9(10) . . ?
C20 C23 C24 121.9(10) . . ?
C22 C23 C24 120.2(9) . . ?
O20 C74 O19 121.6(10) . . ?
O20 C74 Gd2 60.9(6) . 2_666 ?
O19 C74 Gd2 60.7(5) . 2_666 ?
O20 C74 H74 91.8 . . ?
O19 C74 H74 91.8 . . ?
Gd2 C74 H74 91.8 2_666 . ?
C59 C58 C57 118.3(10) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
N8 C63 C64 120.2(10) . . ?
N8 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C38 C39 C40 117.9(11) . . ?
C38 C39 C42 121.1(10) . . ?
C40 C39 C42 120.9(11) . . ?
C46 C45 C42 121.0(10) . . ?
C46 C45 H45 119.5 . . ?
C42 C45 H45 119.5 . . ?
C63 C64 C60 120.5(10) . . ?
C63 C64 H64 119.7 . . ?
C60 C64 H64 119.7 . . ?
N4 C26 C25 121.2(9) . . ?
N4 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C41 N5 C37 119.0(11) . . ?
N6 C46 C45 121.0(10) . . ?
N6 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C61 C60 C64 118.2(9) . . ?
C61 C60 C57 121.8(9) . . ?
C64 C60 C57 120.0(9) . . ?
C58 C57 C56 117.9(9) . . ?
C58 C57 C60 122.1(9) . . ?
C56 C57 C60 119.9(9) . . ?
C27 C28 N4 120.5(10) . . ?
C27 C28 H28 119.7 . . ?
N4 C28 H28 119.7 . . ?
C43 C44 N6 121.2(10) . . ?
C43 C44 H44 119.4 . . ?
N6 C44 H44 119.4 . . ?
N8 C62 C61 120.2(10) . . ?
N8 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C23 C22 C21 118.6(11) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C1 N1 C3 115.2(14) . . ?
C55 C56 C57 120.6(11) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
O9 C54 O10 123.5(10) . . ?
O9 C54 C51 118.6(10) . . ?
O10 C54 C51 117.6(9) . . ?
C28 C27 C24 120.7(9) . . ?
C28 C27 H27 119.6 . . ?
C24 C27 H27 119.6 . . ?
N3 C21 C22 122.7(13) . . ?
N3 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C4 C5 C2 117.9(11) . . ?
C4 C5 C6 121.8(12) . . ?
C2 C5 C6 120.2(11) . . ?
C60 C61 C62 120.2(10) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C19 C20 C23 119.2(13) . . ?
C19 C20 H20 120.4 . . ?
C23 C20 H20 120.4 . . ?
N5 C41 C40 123.8(13) . . ?
N5 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
C39 C40 C41 119.0(12) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C44 C43 C42 120.5(11) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N7 C55 C56 121.9(12) . . ?
N7 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C39 C38 C37 119.0(13) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C5 C4 C3 114.7(14) . . ?
C5 C4 H4 122.6 . . ?
C3 C4 H4 122.6 . . ?
C1 C2 C5 116.9(14) . . ?
C1 C2 H2 121.6 . . ?
C5 C2 H2 121.6 . . ?
N5 C37 C38 121.0(13) . . ?
N5 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
O22 C75 O21 118.7(12) . . ?
O22 C75 Gd2 61.8(6) . . ?
O21 C75 Gd2 56.9(6) . . ?
O22 C75 H75 92.2 . . ?
O21 C75 H75 92.2 . . ?
Gd2 C75 H75 92.2 . . ?
C20 C19 N3 124.7(14) . . ?
C20 C19 H19 117.7 . . ?
N3 C19 H19 117.7 . . ?
N1 C1 C2 128.1(18) . . ?
N1 C1 H1 116.0 . . ?
C2 C1 H1 116.0 . . ?
N1 C3 C4 127.2(15) . . ?
N1 C3 H3 116.4 . . ?
C4 C3 H3 116.4 . . ?
O18 C73 O17 125.2(13) . . ?
O18 C73 H73 117.4 . . ?
O17 C73 H73 117.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_Hibpb
_database_code_depnum_ccdc_archive 'CCDC 2034511'
loop_
_audit_author_name
_audit_author_address
'liu qing'
;fjirsm
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
#===================================================================== 
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
 C18 H12 N2 O4, 2(H2 O)
;
_chemical_formula_sum            'C18 H16 N2 O6'
_chemical_formula_weight         356.33

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'

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

_cell_length_a                   8.0723(4)
_cell_length_b                   17.6758(7)
_cell_length_c                   11.6674(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.046(5)
_cell_angle_gamma                90
_cell_volume                     1662.40(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9950
_cell_measurement_theta_min      4.1760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            46515
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         3.903
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    6.72    --   -0.40  45.00  60.00  356
  2  ω    -89.00  89.00   0.50    6.72    --   -0.40  45.00  90.00  356
  3  ω    -68.00  -2.00   0.50    6.72    --   -0.40  45.00  30.00  132
  4  ω    -89.00  88.00   0.50    6.72    --   -0.40  45.00   0.00  354
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087672000
_diffrn_orient_matrix_UB_12      0.0330502000
_diffrn_orient_matrix_UB_13      0.0335792000
_diffrn_orient_matrix_UB_21      -0.0258716000
_diffrn_orient_matrix_UB_22      -0.0224922000
_diffrn_orient_matrix_UB_23      0.0460841000
_diffrn_orient_matrix_UB_31      0.0836891000
_diffrn_orient_matrix_UB_32      -0.0035820000
_diffrn_orient_matrix_UB_33      0.0212149000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4140
_reflns_number_total             5010
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O006(H00A,H00B), O007(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00H(H00H), C00I(H00I), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.32126(13) 0.38044(5) 0.51696(7) 0.0372(2) Uani 1 1 d . . . . .
O002 O 0.68506(15) 0.28814(5) 0.07108(8) 0.0387(3) Uani 1 1 d . . . . .
H002 H 0.7424 0.2727 0.0200 0.058 Uiso 1 1 calc GR . . . .
O003 O 0.35331(13) 0.27321(5) 0.42008(8) 0.0394(3) Uani 1 1 d . . . . .
O004 O 0.69776(14) 0.39722(5) -0.02458(8) 0.0408(3) Uani 1 1 d . . . . .
N005 N 0.48652(11) 0.59094(5) 0.25826(8) 0.0219(2) Uani 1 1 d . . . . .
O006 O 0.52564(13) 0.14820(6) 0.33417(10) 0.0459(3) Uani 1 1 d . . . . .
H00A H 0.4648 0.1813 0.3640 0.069 Uiso 1 1 d G . . . .
H00B H 0.4817 0.1048 0.3405 0.069 Uiso 1 1 d G . . . .
O007 O -0.00590(16) 0.37025(8) 0.59022(11) 0.0584(3) Uani 1 1 d . . . . .
H00E H 0.0906 0.3691 0.5645 0.088 Uiso 1 1 d G . . . .
H00F H 0.0087 0.3574 0.6602 0.088 Uiso 1 1 d G . . . .
C008 C 0.49774(13) 0.50915(6) 0.25347(9) 0.0209(2) Uani 1 1 d . . . . .
C009 C 0.56493(13) 0.47465(6) 0.15966(9) 0.0224(2) Uani 1 1 d . . . . .
H009 H 0.6009 0.5035 0.0992 0.027 Uiso 1 1 calc R . . . .
C00A C 0.65875(14) 0.36034(6) 0.05766(9) 0.0238(2) Uani 1 1 d . . . . .
C00B C 0.57758(13) 0.39598(6) 0.15750(9) 0.0211(2) Uani 1 1 d . . . . .
C00C C 0.51592(13) 0.35274(6) 0.24590(9) 0.0220(2) Uani 1 1 d . . . . .
H00C H 0.5217 0.3002 0.2430 0.026 Uiso 1 1 calc R . . . .
C00D C 0.43999(13) 0.46676(6) 0.34336(9) 0.0231(2) Uani 1 1 d . . . . .
H00D H 0.3978 0.4908 0.4064 0.028 Uiso 1 1 calc R . . . .
C00E C 0.44572(13) 0.38805(6) 0.33840(9) 0.0217(2) Uani 1 1 d . . . . .
C00F C 0.36831(14) 0.34420(6) 0.43407(9) 0.0242(2) Uani 1 1 d . . . . .
N00G N 0.45068(18) 0.98829(6) 0.30289(13) 0.0493(3) Uani 1 1 d . . . . .
C00H C 0.35504(14) 0.62405(6) 0.30449(11) 0.0275(2) Uani 1 1 d . . . . .
H00H H 0.2700 0.5942 0.3306 0.033 Uiso 1 1 calc R . . . .
C00I C 0.60944(14) 0.63372(6) 0.21800(10) 0.0268(2) Uani 1 1 d . . . . .
H00I H 0.7003 0.6104 0.1873 0.032 Uiso 1 1 calc R . . . .
C00J C 0.46908(14) 0.74717(6) 0.27154(10) 0.0261(2) Uani 1 1 d . . . . .
C00K C 0.60167(15) 0.71121(6) 0.22191(11) 0.0296(3) Uani 1 1 d . . . . .
H00K H 0.6851 0.7400 0.1913 0.036 Uiso 1 1 calc R . . . .
C00L C 0.46159(15) 0.83056(6) 0.28127(11) 0.0286(3) Uani 1 1 d . . . . .
C00M C 0.34544(15) 0.70125(6) 0.31335(11) 0.0297(3) Uani 1 1 d . . . . .
H00M H 0.2557 0.7232 0.3475 0.036 Uiso 1 1 calc R . . . .
C00N C 0.39588(18) 0.86475(7) 0.37630(12) 0.0367(3) Uani 1 1 d . . . . .
H00N H 0.3540 0.8356 0.4344 0.044 Uiso 1 1 calc R . . . .
C00O C 0.52094(18) 0.87722(7) 0.19690(13) 0.0370(3) Uani 1 1 d . . . . .
H00O H 0.5656 0.8568 0.1319 0.044 Uiso 1 1 calc R . . . .
C00P C 0.3941(2) 0.94302(8) 0.38268(14) 0.0450(4) Uani 1 1 d . . . . .
H00P H 0.3505 0.9652 0.4468 0.054 Uiso 1 1 calc R . . . .
C00Q C 0.5122(2) 0.95526(8) 0.21173(16) 0.0473(4) Uani 1 1 d . . . . .
H00Q H 0.5517 0.9861 0.1547 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00F 1.2365(14) . ?
O002 H002 0.8200 . ?
O002 C00A 1.3018(13) . ?
O003 C00F 1.2704(14) . ?
O004 C00A 1.2154(14) . ?
N005 C008 1.4498(13) . ?
N005 C00H 1.3494(14) . ?
N005 C00I 1.3515(14) . ?
O006 H00A 0.8500 . ?
O006 H00B 0.8499 . ?
O007 H00E 0.8501 . ?
O007 H00F 0.8500 . ?
C008 C009 1.3882(14) . ?
C008 C00D 1.3894(14) . ?
C009 H009 0.9300 . ?
C009 C00B 1.3945(14) . ?
C00A C00B 1.5048(14) . ?
C00B C00C 1.3965(14) . ?
C00C H00C 0.9300 . ?
C00C C00E 1.3930(14) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.3934(14) . ?
C00E C00F 1.5203(14) . ?
N00G C00P 1.327(2) . ?
N00G C00Q 1.332(2) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.3709(15) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.3720(15) . ?
C00J C00K 1.3966(17) . ?
C00J C00L 1.4799(15) . ?
C00J C00M 1.3946(17) . ?
C00K H00K 0.9300 . ?
C00L C00N 1.3923(18) . ?
C00L C00O 1.3888(19) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.3855(17) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.3924(18) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O002 H002 109.5 . . ?
C00H N005 C008 120.00(9) . . ?
C00H N005 C00I 120.25(9) . . ?
C00I N005 C008 119.74(9) . . ?
H00A O006 H00B 109.5 . . ?
H00E O007 H00F 104.5 . . ?
C009 C008 N005 119.75(9) . . ?
C009 C008 C00D 121.27(10) . . ?
C00D C008 N005 118.98(9) . . ?
C008 C009 H009 120.5 . . ?
C008 C009 C00B 118.96(9) . . ?
C00B C009 H009 120.5 . . ?
O002 C00A C00B 113.10(9) . . ?
O004 C00A O002 124.98(10) . . ?
O004 C00A C00B 121.89(10) . . ?
C009 C00B C00A 117.82(9) . . ?
C009 C00B C00C 120.21(9) . . ?
C00C C00B C00A 121.97(9) . . ?
C00B C00C H00C 119.9 . . ?
C00E C00C C00B 120.17(10) . . ?
C00E C00C H00C 119.9 . . ?
C008 C00D H00D 120.2 . . ?
C008 C00D C00E 119.60(9) . . ?
C00E C00D H00D 120.2 . . ?
C00C C00E C00D 119.69(9) . . ?
C00C C00E C00F 122.71(9) . . ?
C00D C00E C00F 117.56(9) . . ?
O001 C00F O003 125.53(10) . . ?
O001 C00F C00E 117.74(10) . . ?
O003 C00F C00E 116.70(9) . . ?
C00P N00G C00Q 116.92(12) . . ?
N005 C00H H00H 119.6 . . ?
N005 C00H C00M 120.71(10) . . ?
C00M C00H H00H 119.6 . . ?
N005 C00I H00I 119.6 . . ?
N005 C00I C00K 120.76(10) . . ?
C00K C00I H00I 119.6 . . ?
C00K C00J C00L 121.36(11) . . ?
C00M C00J C00K 117.30(10) . . ?
C00M C00J C00L 121.33(10) . . ?
C00I C00K C00J 120.36(11) . . ?
C00I C00K H00K 119.8 . . ?
C00J C00K H00K 119.8 . . ?
C00N C00L C00J 120.82(12) . . ?
C00O C00L C00J 121.34(12) . . ?
C00O C00L C00N 117.84(11) . . ?
C00H C00M C00J 120.56(11) . . ?
C00H C00M H00M 119.7 . . ?
C00J C00M H00M 119.7 . . ?
C00L C00N H00N 120.6 . . ?
C00P C00N C00L 118.80(14) . . ?
C00P C00N H00N 120.6 . . ?
C00L C00O H00O 120.7 . . ?
C00L C00O C00Q 118.59(14) . . ?
C00Q C00O H00O 120.7 . . ?
N00G C00P C00N 124.01(14) . . ?
N00G C00P H00P 118.0 . . ?
C00N C00P H00P 118.0 . . ?
N00G C00Q C00O 123.83(15) . . ?
N00G C00Q H00Q 118.1 . . ?
C00O C00Q H00Q 118.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_full_min 0.922
