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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1556047'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55.7 H67.4 Dy4 F6 N10 O20 P2, 2(Cl), 2(C H4 O), 0.3(H2 O)'
_chemical_formula_sum            'C57.70 H76 Cl2 Dy4 F6 N10 O22.30 P2'
_chemical_formula_weight         2163.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2754(8)
_cell_length_b                   12.9357(8)
_cell_length_c                   14.5715(9)
_cell_angle_alpha                112.8160(10)
_cell_angle_beta                 98.8770(10)
_cell_angle_gamma                108.9790(10)
_cell_volume                     1909.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6923
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0353 after correction.
The Ratio of minimum to maximum transmission is 0.8760.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1053
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12451
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.063
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5542
_reflns_number_total             6718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+1.9331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O3-H3
 0.87 with sigma of 0.01
 O12-H12A = O12-H12B
 0.87 with sigma of 0.02
 C21-H5
 1.915796 with sigma of 0.02
 Dy1-H5
 2.969387 with sigma of 0.02
 C19-H4
 1.909474 with sigma of 0.02
 Dy1-H4
 2.976831 with sigma of 0.02
 Dy2-H3
 2.9126 with sigma of 0.02
 H12A-H12B
 1.38 with sigma of 0.04
 C22-H3
 1.914506 with sigma of 0.02
 Dy2-H12A \\sim Dy2-H12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O12)
4. Others
 Fixed Sof: O3(0.85) H3(0.85) C22(0.85) H22A(0.85) H22B(0.85) H22C(0.85)
 O30(0.15) H30A(0.15) H30B(0.15) O12(0.15) H12A(0.15) H12B(0.15)
5.a Riding coordinates:
 O30(H30A,H30B), O12(H12A,H12B)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C21(H21A,H21B), C18(H18A,H18B), C20(H20A,H20B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3A), C9(H9), C2(H2), C15(H15), C14(H14), C4(H4A), C10(H10),
 C8(H8)
5.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C)
5.e Idealised tetrahedral OH refined as rotating group:
 O11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.25681(2) 0.29366(2) 0.85125(2) 0.01540(6) Uani 1 1 d D . . . .
Dy2 Dy 0.55734(2) 0.51242(2) 0.82115(2) 0.01509(6) Uani 1 1 d D . . . .
P1 P 0.43080(10) 0.60967(10) 1.02685(9) 0.0150(2) Uani 1 1 d . . . . .
O8 O 0.5327(2) 0.6520(2) 1.1282(2) 0.0159(6) Uani 1 1 d . . . . .
O7 O 0.4774(2) 0.6103(2) 0.9371(2) 0.0169(6) Uani 1 1 d . . . . .
O2 O 0.3285(2) 0.3964(3) 0.7546(2) 0.0172(6) Uani 1 1 d . . . . .
O10 O 0.3270(3) 0.2686(3) 1.1001(2) 0.0187(7) Uani 1 1 d . . . . .
O3 O 0.5119(10) 0.3314(16) 0.6642(17) 0.0216(17) Uani 0.85 1 d D . P A 1
H3 H 0.4388(16) 0.273(3) 0.633(3) 0.032 Uiso 0.85 1 d DR . P B 1
O6 O 0.3392(2) 0.4792(2) 1.0009(2) 0.0159(6) Uani 1 1 d . . . . .
O5 O 0.1306(3) 0.2980(3) 0.9615(2) 0.0199(7) Uani 1 1 d D . . . .
H5 H 0.154(3) 0.3605(17) 1.0222(16) 0.030 Uiso 1 1 d DR . . . .
F1 F 0.3000(3) -0.0238(3) 0.9427(3) 0.0567(10) Uani 1 1 d . . . . .
O1 O 0.7578(3) 0.5333(3) 0.8412(2) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.4326(3) 0.5478(3) 0.6899(3) 0.0156(8) Uani 1 1 d . . . . .
O9 O 0.2860(3) 0.1684(3) 0.9245(2) 0.0198(7) Uani 1 1 d . . . . .
N4 N 0.0940(3) 0.3005(3) 0.7236(3) 0.0181(8) Uani 1 1 d . . . . .
O4 O 0.2363(3) 0.1141(3) 0.7102(2) 0.0234(7) Uani 1 1 d D . . . .
H4 H 0.253(3) 0.1075(19) 0.6536(16) 0.035 Uiso 1 1 d DR . . . .
N5 N 0.0308(3) 0.1133(3) 0.7741(3) 0.0194(8) Uani 1 1 d . . . . .
F2 F 0.1712(4) 0.0029(3) 1.0198(4) 0.0771(13) Uani 1 1 d . . . . .
N3 N 0.3073(3) 0.5107(3) 0.6690(3) 0.0160(8) Uani 1 1 d . . . . .
F3 F 0.3553(4) 0.0785(3) 1.1093(3) 0.0841(14) Uani 1 1 d . . . . .
C23 C 0.3023(4) 0.1787(4) 1.0154(4) 0.0197(10) Uani 1 1 d . . . . .
N1 N 0.6569(3) 0.5860(3) 0.7034(3) 0.0151(8) Uani 1 1 d . . . . .
C13 C 0.0510(4) 0.3829(4) 0.6074(3) 0.0197(10) Uani 1 1 d . . . . .
H13 H 0.080442 0.435140 0.577107 0.024 Uiso 1 1 calc R . . . .
C17 C -0.0631(4) 0.1553(4) 0.7490(4) 0.0231(10) Uani 1 1 d . . . . .
H17A H -0.076573 0.203281 0.814560 0.028 Uiso 1 1 calc R . . . .
H17B H -0.140773 0.082439 0.701992 0.028 Uiso 1 1 calc R . . . .
C6 C 0.7737(4) 0.6043(4) 0.7148(3) 0.0182(10) Uani 1 1 d . . . . .
C3 C 1.0111(4) 0.6351(4) 0.7457(4) 0.0250(11) Uani 1 1 d . . . . .
H3A H 1.092842 0.644673 0.756544 0.030 Uiso 1 1 calc R . . . .
C9 C 0.7811(4) 0.6854(4) 0.5916(3) 0.0211(10) Uani 1 1 d . . . . .
H9 H 0.821895 0.717261 0.551646 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2857(5) 0.0592(4) 1.0211(4) 0.0295(12) Uani 1 1 d . . . . .
C11 C 0.2654(4) 0.4320(4) 0.7039(3) 0.0164(9) Uani 1 1 d . . . . .
C7 C 0.6041(4) 0.6202(4) 0.6407(3) 0.0176(9) Uani 1 1 d . . . . .
C21 C 0.0405(4) 0.1922(4) 0.9602(4) 0.0242(11) Uani 1 1 d D . . . .
H21A H -0.034380 0.204407 0.964746 0.029 Uiso 1 1 calc R . . . .
H21B H 0.072011 0.181315 1.020972 0.029 Uiso 1 1 calc R . . . .
C2 C 0.9455(4) 0.5874(4) 0.8017(4) 0.0233(10) Uani 1 1 d . . . . .
H2 H 0.982916 0.565543 0.848892 0.028 Uiso 1 1 calc R . . . .
C1 C 0.8271(4) 0.5723(4) 0.7884(3) 0.0198(10) Uani 1 1 d . . . . .
C12 C 0.1312(4) 0.3725(4) 0.6777(3) 0.0174(9) Uani 1 1 d . . . . .
C25 C 0.3555(4) 0.7132(4) 1.0535(3) 0.0205(10) Uani 1 1 d . . . . .
C15 C -0.1118(4) 0.2388(4) 0.6261(3) 0.0212(10) Uani 1 1 d . . . . .
H15 H -0.196131 0.189866 0.608301 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8417(4) 0.6535(4) 0.6590(3) 0.0186(10) Uani 1 1 d . . . . .
C27 C 0.4435(5) 0.8386(4) 1.0710(4) 0.0360(13) Uani 1 1 d . . . . .
H27A H 0.520818 0.866828 1.124074 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.408702 0.898581 1.095365 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.457796 0.831055 1.004815 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.0226(4) 0.0094(4) 0.6780(4) 0.0269(11) Uani 1 1 d . . . . .
H18A H -0.000469 0.022595 0.616705 0.032 Uiso 1 1 calc R . . . .
H18B H -0.041775 -0.068613 0.666500 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0124(4) 0.0778(4) 0.8574(3) 0.0237(10) Uani 1 1 d . . . . .
H20A H 0.066353 0.038108 0.868225 0.028 Uiso 1 1 calc R . . . .
H20B H -0.072867 0.017326 0.835468 0.028 Uiso 1 1 calc R . . . .
C14 C -0.0727(4) 0.3159(4) 0.5820(3) 0.0225(10) Uani 1 1 d . . . . .
H14 H -0.129738 0.322663 0.535202 0.027 Uiso 1 1 calc R . . . .
C16 C -0.0257(4) 0.2340(4) 0.6968(3) 0.0168(9) Uani 1 1 d . . . . .
C28 C 0.3157(5) 0.7283(5) 1.1497(4) 0.0348(13) Uani 1 1 d . . . . .
H28A H 0.256012 0.648082 1.136818 0.052 Uiso 1 1 calc GR . . . .
H28B H 0.278812 0.787252 1.164013 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.386537 0.759311 1.210423 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.9640(4) 0.6686(4) 0.6766(3) 0.0227(10) Uani 1 1 d . . . . .
H4A H 1.012157 0.701406 0.640970 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4776(4) 0.5947(4) 0.6332(3) 0.0174(9) Uani 1 1 d . . . . .
H10 H 0.429833 0.611851 0.588156 0.021 Uiso 1 1 calc R . . . .
C8 C 0.6640(4) 0.6709(4) 0.5830(3) 0.0198(10) Uani 1 1 d . . . . .
H8 H 0.623762 0.694587 0.538952 0.024 Uiso 1 1 calc R . . . .
C26 C 0.2437(5) 0.6574(5) 0.9571(4) 0.0385(13) Uani 1 1 d . . . . .
H26A H 0.269623 0.649652 0.895372 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.201212 0.711372 0.969669 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.188712 0.575385 0.944694 0.058 Uiso 1 1 calc GR . . . .
C19 C 0.1411(4) -0.0024(4) 0.6859(4) 0.0284(11) Uani 1 1 d D . . . .
H19A H 0.160048 -0.025451 0.741740 0.034 Uiso 1 1 calc R . . . .
H19B H 0.134832 -0.068063 0.618487 0.034 Uiso 1 1 calc R . . . .
C22 C 0.5899(5) 0.2910(5) 0.6091(5) 0.0335(14) Uani 0.85 1 d D . P A 1
H22A H 0.586548 0.309495 0.549860 0.050 Uiso 0.85 1 calc GR . P A 1
H22B H 0.562473 0.201619 0.582834 0.050 Uiso 0.85 1 calc GR . P A 1
H22C H 0.673656 0.334354 0.657141 0.050 Uiso 0.85 1 calc GR . P A 1
Cl1 Cl 0.26745(12) 0.11632(12) 0.51617(10) 0.0419(3) Uani 1 1 d . . . . .
O11 O 0.7502(4) 0.3126(4) 0.3771(3) 0.0506(10) Uani 1 1 d . . . . .
H11 H 0.738883 0.371232 0.372228 0.076 Uiso 1 1 calc GR . . . .
C29 C 0.6777(6) 0.2027(5) 0.2854(5) 0.0639(19) Uani 1 1 d . . . . .
H29A H 0.664262 0.132597 0.300142 0.096 Uiso 1 1 calc GR . . . .
H29B H 0.718433 0.194995 0.231873 0.096 Uiso 1 1 calc GR . . . .
H29C H 0.599257 0.202986 0.259517 0.096 Uiso 1 1 calc GR . . . .
O30 O 0.617(2) 0.256(3) 0.5100(19) 0.052(7) Uani 0.15 1 d . . P C 2
H30A H 0.628443 0.242206 0.449608 0.077 Uiso 0.15 1 d R . P C 2
H30B H 0.659473 0.225416 0.535938 0.077 Uiso 0.15 1 d R . P C 2
O12 O 0.513(5) 0.318(10) 0.668(10) 0.0216(17) Uani 0.15 1 d D . P A 2
H12A H 0.580222 0.315212 0.654802 0.032 Uiso 0.15 1 d DR . P A 2
H12B H 0.471112 0.311832 0.609872 0.032 Uiso 0.15 1 d DR . 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 O8 2.382(3) 2_667 ?
Dy1 O2 2.366(3) . ?
Dy1 O6 2.285(3) . ?
Dy1 O5 2.396(3) . ?
Dy1 O9 2.344(3) . ?
Dy1 N4 2.560(3) . ?
Dy1 O4 2.333(3) . ?
Dy1 N5 2.683(3) . ?
Dy2 P1 3.1912(10) 2_667 ?
Dy2 O8 2.496(3) 2_667 ?
Dy2 O7 2.255(3) . ?
Dy2 O2 2.524(3) . ?
Dy2 O10 2.391(3) 2_667 ?
Dy2 O3 2.37(2) . ?
Dy2 O6 2.651(3) 2_667 ?
Dy2 O1 2.344(3) . ?
Dy2 N2 2.539(3) . ?
Dy2 N1 2.549(3) . ?
Dy2 O12 2.44(13) . ?
P1 O8 1.550(3) . ?
P1 O7 1.508(3) . ?
P1 O6 1.547(3) . ?
P1 C25 1.820(4) . ?
O2 C11 1.295(5) . ?
O10 C23 1.228(5) . ?
O3 H3 0.868(10) . ?
O3 C22 1.44(2) . ?
O5 H5 0.857(9) . ?
O5 C21 1.444(5) . ?
F1 C24 1.312(5) . ?
O1 C1 1.340(5) . ?
N2 N3 1.397(4) . ?
N2 C10 1.290(5) . ?
O9 C23 1.256(5) . ?
N4 C12 1.351(5) . ?
N4 C16 1.339(5) . ?
O4 H4 0.857(9) . ?
O4 C19 1.441(5) . ?
N5 C17 1.480(5) . ?
N5 C18 1.479(5) . ?
N5 C20 1.477(5) . ?
F2 C24 1.349(6) . ?
N3 C11 1.304(5) . ?
F3 C24 1.311(6) . ?
C23 C24 1.529(6) . ?
N1 C6 1.347(5) . ?
N1 C7 1.329(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(6) . ?
C13 C14 1.385(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.493(5) . ?
C6 C1 1.433(6) . ?
C6 C5 1.424(5) . ?
C3 H3A 0.9500 . ?
C3 C2 1.402(6) . ?
C3 C4 1.362(6) . ?
C9 H9 0.9500 . ?
C9 C5 1.406(6) . ?
C9 C8 1.367(6) . ?
C11 C12 1.485(6) . ?
C7 C10 1.456(6) . ?
C7 C8 1.408(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.530(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(6) . ?
C25 C27 1.523(6) . ?
C25 C28 1.517(6) . ?
C25 C26 1.533(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(6) . ?
C15 C16 1.392(6) . ?
C5 C4 1.418(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.502(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C14 H14 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4A 0.9500 . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O11 H11 0.8400 . ?
O11 C29 1.392(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 H30A 0.8700 . ?
O30 H30B 0.8699 . ?
O12 H12A 0.8865 . ?
O12 H12B 0.8762 . ?

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
O8 Dy1 O5 137.22(10) 2_667 . ?
O8 Dy1 N4 130.29(9) 2_667 . ?
O8 Dy1 N5 147.62(10) 2_667 . ?
O2 Dy1 O8 66.81(9) . 2_667 ?
O2 Dy1 O5 138.56(10) . . ?
O2 Dy1 N4 64.15(10) . . ?
O2 Dy1 N5 120.67(10) . . ?
O6 Dy1 O8 80.30(9) . 2_667 ?
O6 Dy1 O2 90.03(10) . . ?
O6 Dy1 O5 68.69(9) . . ?
O6 Dy1 O9 99.22(10) . . ?
O6 Dy1 N4 107.04(10) . . ?
O6 Dy1 O4 162.00(10) . . ?
O6 Dy1 N5 128.26(10) . . ?
O5 Dy1 N4 87.83(10) . . ?
O5 Dy1 N5 60.81(10) . . ?
O9 Dy1 O8 81.34(9) . 2_667 ?
O9 Dy1 O2 144.84(10) . . ?
O9 Dy1 O5 75.60(10) . . ?
O9 Dy1 N4 141.26(10) . . ?
O9 Dy1 N5 79.24(10) . . ?
N4 Dy1 N5 62.18(10) . . ?
O4 Dy1 O8 82.02(10) . 2_667 ?
O4 Dy1 O2 86.10(10) . . ?
O4 Dy1 O5 124.27(10) . . ?
O4 Dy1 O9 74.69(10) . . ?
O4 Dy1 N4 87.05(11) . . ?
O4 Dy1 N5 68.00(10) . . ?
O8 Dy2 P1 28.42(7) 2_667 2_667 ?
O8 Dy2 O2 62.76(9) 2_667 . ?
O8 Dy2 O6 57.00(9) 2_667 2_667 ?
O8 Dy2 N2 122.97(10) 2_667 . ?
O8 Dy2 N1 151.15(10) 2_667 . ?
O7 Dy2 P1 79.76(7) . 2_667 ?
O7 Dy2 O8 81.35(9) . 2_667 ?
O7 Dy2 O2 70.06(10) . . ?
O7 Dy2 O10 70.06(9) . 2_667 ?
O7 Dy2 O3 144.3(3) . . ?
O7 Dy2 O6 75.46(9) . 2_667 ?
O7 Dy2 O1 130.38(10) . . ?
O7 Dy2 N2 86.22(10) . . ?
O7 Dy2 N1 126.91(10) . . ?
O7 Dy2 O12 144(2) . . ?
O2 Dy2 P1 89.15(6) . 2_667 ?
O2 Dy2 O6 113.43(8) . 2_667 ?
O2 Dy2 N2 60.66(9) . . ?
O2 Dy2 N1 117.11(10) . . ?
O10 Dy2 P1 116.21(7) 2_667 2_667 ?
O10 Dy2 O8 140.06(9) 2_667 2_667 ?
O10 Dy2 O2 126.94(9) 2_667 . ?
O10 Dy2 O6 88.41(9) 2_667 2_667 ?
O10 Dy2 N2 83.23(10) 2_667 . ?
O10 Dy2 N1 65.63(10) 2_667 . ?
O10 Dy2 O12 142(3) 2_667 . ?
O3 Dy2 P1 95.8(4) . 2_667 ?
O3 Dy2 O8 78.9(4) . 2_667 ?
O3 Dy2 O2 74.5(3) . . ?
O3 Dy2 O10 139.3(4) . 2_667 ?
O3 Dy2 O6 116.3(3) . 2_667 ?
O3 Dy2 N2 80.1(2) . . ?
O3 Dy2 N1 73.8(4) . . ?
O6 Dy2 P1 28.86(6) 2_667 2_667 ?
O1 Dy2 P1 82.87(7) . 2_667 ?
O1 Dy2 O8 103.32(9) . 2_667 ?
O1 Dy2 O2 155.52(10) . . ?
O1 Dy2 O10 77.01(10) . 2_667 ?
O1 Dy2 O3 83.3(3) . . ?
O1 Dy2 O6 67.41(9) . 2_667 ?
O1 Dy2 N2 125.90(10) . . ?
O1 Dy2 N1 64.62(10) . . ?
O1 Dy2 O12 82.2(13) . . ?
N2 Dy2 P1 149.63(7) . 2_667 ?
N2 Dy2 O6 161.55(9) . 2_667 ?
N2 Dy2 N1 61.33(10) . . ?
N1 Dy2 P1 146.58(8) . 2_667 ?
N1 Dy2 O6 129.18(10) . 2_667 ?
O12 Dy2 O2 74.9(16) . . ?
O12 Dy2 O6 112.0(18) . 2_667 ?
O12 Dy2 N2 84.1(16) . . ?
O12 Dy2 N1 77(3) . . ?
O8 P1 Dy2 50.01(10) . 2_667 ?
O8 P1 C25 109.57(19) . . ?
O7 P1 Dy2 136.82(12) . 2_667 ?
O7 P1 O8 113.22(16) . . ?
O7 P1 O6 112.51(16) . . ?
O7 P1 C25 107.26(17) . . ?
O6 P1 Dy2 55.80(11) . 2_667 ?
O6 P1 O8 105.14(15) . . ?
O6 P1 C25 109.07(18) . . ?
C25 P1 Dy2 115.85(14) . 2_667 ?
Dy1 O8 Dy2 112.65(10) 2_667 2_667 ?
P1 O8 Dy1 126.58(15) . 2_667 ?
P1 O8 Dy2 101.57(13) . 2_667 ?
P1 O7 Dy2 142.66(16) . . ?
Dy1 O2 Dy2 112.19(11) . . ?
C11 O2 Dy1 124.6(2) . . ?
C11 O2 Dy2 118.3(2) . . ?
C23 O10 Dy2 136.5(3) . 2_667 ?
Dy2 O3 H3 121(2) . . ?
C22 O3 Dy2 130.9(8) . . ?
C22 O3 H3 108(2) . . ?
Dy1 O6 Dy2 117.89(10) . 2_667 ?
P1 O6 Dy1 131.98(15) . . ?
P1 O6 Dy2 95.33(13) . 2_667 ?
Dy1 O5 H5 120.6(15) . . ?
C21 O5 Dy1 126.5(2) . . ?
C21 O5 H5 108.5(14) . . ?
C1 O1 Dy2 125.1(2) . . ?
N3 N2 Dy2 122.0(2) . . ?
C10 N2 Dy2 123.2(3) . . ?
C10 N2 N3 114.7(3) . . ?
C23 O9 Dy1 133.6(3) . . ?
C12 N4 Dy1 118.1(3) . . ?
C16 N4 Dy1 124.1(3) . . ?
C16 N4 C12 117.8(4) . . ?
Dy1 O4 H4 127.2(16) . . ?
C19 O4 Dy1 118.6(2) . . ?
C19 O4 H4 107.9(16) . . ?
C17 N5 Dy1 112.3(2) . . ?
C18 N5 Dy1 108.0(2) . . ?
C18 N5 C17 109.8(3) . . ?
C20 N5 Dy1 106.5(2) . . ?
C20 N5 C17 108.2(3) . . ?
C20 N5 C18 112.0(3) . . ?
C11 N3 N2 109.5(3) . . ?
O10 C23 O9 130.4(4) . . ?
O10 C23 C24 114.9(4) . . ?
O9 C23 C24 114.6(4) . . ?
C6 N1 Dy2 117.7(3) . . ?
C7 N1 Dy2 123.2(3) . . ?
C7 N1 C6 118.6(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.8(4) . . ?
N5 C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
N5 C17 C16 111.2(3) . . ?
H17A C17 H17B 108.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
N1 C6 C1 115.7(3) . . ?
N1 C6 C5 122.9(4) . . ?
C5 C6 C1 121.4(4) . . ?
C2 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C4 C3 C2 123.5(4) . . ?
C5 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C5 120.6(4) . . ?
F1 C24 F2 105.4(4) . . ?
F1 C24 C23 115.3(4) . . ?
F2 C24 C23 109.4(4) . . ?
F3 C24 F1 108.3(4) . . ?
F3 C24 F2 104.6(4) . . ?
F3 C24 C23 113.0(4) . . ?
O2 C11 N3 126.6(4) . . ?
O2 C11 C12 116.9(3) . . ?
N3 C11 C12 116.4(4) . . ?
N1 C7 C10 114.0(3) . . ?
N1 C7 C8 122.7(4) . . ?
C8 C7 C10 123.3(4) . . ?
O5 C21 H21A 110.1 . . ?
O5 C21 H21B 110.1 . . ?
O5 C21 C20 108.1(3) . . ?
H21A C21 H21B 108.4 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
O1 C1 C6 116.8(4) . . ?
O1 C1 C2 125.2(4) . . ?
C2 C1 C6 118.0(4) . . ?
N4 C12 C13 122.9(4) . . ?
N4 C12 C11 113.6(4) . . ?
C13 C12 C11 123.3(4) . . ?
C27 C25 P1 108.6(3) . . ?
C27 C25 C26 109.8(4) . . ?
C28 C25 P1 111.3(3) . . ?
C28 C25 C27 109.7(4) . . ?
C28 C25 C26 109.5(4) . . ?
C26 C25 P1 107.9(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C9 C5 C6 116.3(4) . . ?
C9 C5 C4 125.3(4) . . ?
C4 C5 C6 118.3(4) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C18 H18A 109.3 . . ?
N5 C18 H18B 109.3 . . ?
N5 C18 C19 111.7(4) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N5 C20 C21 110.2(3) . . ?
N5 C20 H20A 109.6 . . ?
N5 C20 H20B 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N4 C16 C17 116.2(4) . . ?
N4 C16 C15 122.7(4) . . ?
C15 C16 C17 121.2(4) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N2 C10 C7 117.6(4) . . ?
N2 C10 H10 121.2 . . ?
C7 C10 H10 121.2 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C19 C18 109.2(4) . . ?
O4 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 O11 H11 109.5 . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A O30 H30B 104.5 . . ?
Dy2 O12 H12A 111.6 . . ?
Dy2 O12 H12B 112.1 . . ?
H12A O12 H12B 102.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C11 N3 164.2(3) . . . . ?
Dy1 O2 C11 C12 -19.3(5) . . . . ?
Dy1 O5 C21 C20 -16.1(5) . . . . ?
Dy1 O9 C23 O10 -13.0(7) . . . . ?
Dy1 O9 C23 C24 165.4(3) . . . . ?
Dy1 N4 C12 C13 179.9(3) . . . . ?
Dy1 N4 C12 C11 4.0(5) . . . . ?
Dy1 N4 C16 C17 2.1(5) . . . . ?
Dy1 N4 C16 C15 -179.2(3) . . . . ?
Dy1 O4 C19 C18 50.8(4) . . . . ?
Dy1 N5 C17 C16 42.1(4) . . . . ?
Dy1 N5 C18 C19 33.6(4) . . . . ?
Dy1 N5 C20 C21 53.5(4) . . . . ?
Dy2 P1 O8 Dy1 129.9(2) 2_667 . . 2_667 ?
Dy2 P1 O7 Dy2 14.5(4) 2_667 . . . ?
Dy2 P1 O6 Dy1 -135.7(2) 2_667 . . . ?
Dy2 P1 C25 C27 123.7(3) 2_667 . . . ?
Dy2 P1 C25 C28 2.8(4) 2_667 . . . ?
Dy2 P1 C25 C26 -117.3(3) 2_667 . . . ?
Dy2 O2 C11 N3 11.0(5) . . . . ?
Dy2 O2 C11 C12 -172.4(3) . . . . ?
Dy2 O10 C23 O9 -33.4(7) 2_667 . . . ?
Dy2 O10 C23 C24 148.2(3) 2_667 . . . ?
Dy2 O1 C1 C6 0.6(5) . . . . ?
Dy2 O1 C1 C2 178.4(3) . . . . ?
Dy2 N2 N3 C11 -16.1(4) . . . . ?
Dy2 N2 C10 C7 4.2(5) . . . . ?
Dy2 N1 C6 C1 3.9(5) . . . . ?
Dy2 N1 C6 C5 -175.5(3) . . . . ?
Dy2 N1 C7 C10 -8.7(5) . . . . ?
Dy2 N1 C7 C8 174.2(3) . . . . ?
O8 P1 O7 Dy2 70.1(3) . . . . ?
O8 P1 O6 Dy1 -127.1(2) . . . . ?
O8 P1 O6 Dy2 8.60(15) . . . 2_667 ?
O8 P1 C25 C27 69.5(3) . . . . ?
O8 P1 C25 C28 -51.3(4) . . . . ?
O8 P1 C25 C26 -171.5(3) . . . . ?
O7 P1 O8 Dy1 -2.6(2) . . . 2_667 ?
O7 P1 O8 Dy2 -132.51(14) . . . 2_667 ?
O7 P1 O6 Dy1 -3.5(3) . . . . ?
O7 P1 O6 Dy2 132.27(14) . . . 2_667 ?
O7 P1 C25 C27 -53.8(4) . . . . ?
O7 P1 C25 C28 -174.6(3) . . . . ?
O7 P1 C25 C26 65.2(3) . . . . ?
O2 C11 C12 N4 8.6(5) . . . . ?
O2 C11 C12 C13 -167.2(4) . . . . ?
O10 C23 C24 F1 -158.0(4) . . . . ?
O10 C23 C24 F2 83.4(5) . . . . ?
O10 C23 C24 F3 -32.7(6) . . . . ?
O6 P1 O8 Dy1 120.60(18) . . . 2_667 ?
O6 P1 O8 Dy2 -9.29(16) . . . 2_667 ?
O6 P1 O7 Dy2 -49.0(3) . . . . ?
O6 P1 C25 C27 -175.9(3) . . . . ?
O6 P1 C25 C28 63.3(4) . . . . ?
O6 P1 C25 C26 -56.9(3) . . . . ?
O5 C21 C20 N5 -29.0(5) . . . . ?
N2 N3 C11 O2 3.0(6) . . . . ?
N2 N3 C11 C12 -173.5(3) . . . . ?
O9 C23 C24 F1 23.3(6) . . . . ?
O9 C23 C24 F2 -95.3(5) . . . . ?
O9 C23 C24 F3 148.7(4) . . . . ?
N5 C17 C16 N4 -30.4(5) . . . . ?
N5 C17 C16 C15 150.9(4) . . . . ?
N5 C18 C19 O4 -54.9(5) . . . . ?
N3 N2 C10 C7 -172.0(4) . . . . ?
N3 C11 C12 N4 -174.5(4) . . . . ?
N3 C11 C12 C13 9.7(6) . . . . ?
N1 C6 C1 O1 -3.0(6) . . . . ?
N1 C6 C1 C2 179.0(4) . . . . ?
N1 C6 C5 C9 1.4(6) . . . . ?
N1 C6 C5 C4 -179.8(4) . . . . ?
N1 C7 C10 N2 2.8(6) . . . . ?
N1 C7 C8 C9 0.1(7) . . . . ?
C17 N5 C18 C19 156.3(3) . . . . ?
C17 N5 C20 C21 -67.4(4) . . . . ?
C6 N1 C7 C10 179.3(4) . . . . ?
C6 N1 C7 C8 2.2(6) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C3 C2 C1 O1 -176.6(4) . . . . ?
C3 C2 C1 C6 1.2(7) . . . . ?
C9 C5 C4 C3 179.0(4) . . . . ?
C7 N1 C6 C1 176.4(4) . . . . ?
C7 N1 C6 C5 -3.0(6) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C1 C6 C5 C9 -177.9(4) . . . . ?
C1 C6 C5 C4 0.9(6) . . . . ?
C12 N4 C16 C17 179.9(4) . . . . ?
C12 N4 C16 C15 -1.5(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C25 P1 O8 Dy1 -122.3(2) . . . 2_667 ?
C25 P1 O8 Dy2 107.80(16) . . . 2_667 ?
C25 P1 O7 Dy2 -168.9(3) . . . . ?
C25 P1 O6 Dy1 115.4(2) . . . . ?
C25 P1 O6 Dy2 -108.83(17) . . . 2_667 ?
C5 C6 C1 O1 176.3(4) . . . . ?
C5 C6 C1 C2 -1.6(6) . . . . ?
C5 C9 C8 C7 -1.8(6) . . . . ?
C18 N5 C17 C16 -78.1(4) . . . . ?
C18 N5 C20 C21 171.4(4) . . . . ?
C20 N5 C17 C16 159.3(4) . . . . ?
C20 N5 C18 C19 -83.4(4) . . . . ?
C14 C13 C12 N4 -0.6(6) . . . . ?
C14 C13 C12 C11 174.9(4) . . . . ?
C14 C15 C16 N4 -0.5(6) . . . . ?
C14 C15 C16 C17 178.1(4) . . . . ?
C16 N4 C12 C13 2.0(6) . . . . ?
C16 N4 C12 C11 -173.9(4) . . . . ?
C16 C15 C14 C13 1.9(6) . . . . ?
C4 C3 C2 C1 0.0(7) . . . . ?
C10 N2 N3 C11 160.2(4) . . . . ?
C10 C7 C8 C9 -176.7(4) . . . . ?
C8 C9 C5 C6 1.0(6) . . . . ?
C8 C9 C5 C4 -177.7(4) . . . . ?
C8 C7 C10 N2 179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex2_sq
_database_code_depnum_ccdc_archive 'CCDC 1556048'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55.62 H69.24 F6 N10 O20 P2 Tb4, 2(Cl), 0.38(H2 O)'
_chemical_formula_sum            'C55.62 H70 Cl2 F6 N10 O20.38 P2 Tb4'
_chemical_formula_weight         2087.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2855(5)
_cell_length_b                   12.8600(5)
_cell_length_c                   14.6338(6)
_cell_angle_alpha                112.5610(10)
_cell_angle_beta                 99.3550(10)
_cell_angle_gamma                108.9880(10)
_cell_volume                     1906.43(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6034
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.8092.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1015
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29176
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7817
_reflns_number_total             9554
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9554
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.4541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O17-H17
 0.87 with sigma of 0.01
 O3-H3
 0.87 with sigma of 0.01
 C26-H17
 1.916347 with sigma of 0.02
 Tb2-H17
 3.015924 with sigma of 0.02
 C1AA-H3
 1.917636 with sigma of 0.02
 Tb1-H3
 2.869836 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O0AA)
4. Others
 Fixed Sof: O3(0.81) H3(0.81) C1AA(0.81) H1AA(0.81) H1AB(0.81) H1AC(0.81)
 O1AA(0.19) H1AD(0.19) H1AE(0.19) O0AA(0.19) H0AA(0.19) H0AB(0.19)
5.a Riding coordinates:
 O1AA(H1AD,H1AE)
5.b Rotating group:
 O0AA(H0AA,H0AB)
5.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C28(H28A,H28B), C29(H29A,H29B), C26(H26A,H26B), C27(H27A,H27B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C5(H5), C15(H15), C10(H10), C14(H14), C13(H13), C6(H6),
 C24(H24), C23(H23)
5.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C1AA(H1AA,H1AB,
 H1AC)
;
_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
Tb1 Tb 0.55764(2) 1.01151(2) 0.32150(2) 0.01594(5) Uani 1 1 d D . . . .
Tb2 Tb 0.25404(2) 0.79463(2) 0.35092(2) 0.01643(5) Uani 1 1 d D . . . .
P1 P 0.56650(8) 0.88750(9) 0.47240(7) 0.01566(19) Uani 1 1 d . . . . .
Cl1 Cl 0.26657(12) 0.61770(13) 0.01891(9) 0.0502(3) Uani 1 1 d . . . . .
O4 O 0.4649(2) 0.8460(2) 0.37083(19) 0.0171(5) Uani 1 1 d . . . . .
O2 O 0.7592(2) 1.0320(2) 0.3419(2) 0.0203(5) Uani 1 1 d . . . . .
O5 O 0.3402(2) 0.9821(2) 0.50145(19) 0.0175(5) Uani 1 1 d . . . . .
O6 O 0.2793(2) 0.6661(2) 0.4239(2) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.5147(7) 0.8295(10) 0.1679(7) 0.0215(14) Uani 0.81 1 d D . P A 1
H3 H 0.443(2) 0.767(2) 0.140(3) 0.032 Uiso 0.81 1 d DR . P B 1
O1 O 0.4804(2) 1.1121(2) 0.43857(19) 0.0169(5) Uani 1 1 d . . . . .
O9 O 0.3274(2) 0.8982(2) 0.2548(2) 0.0193(5) Uani 1 1 d . . . . .
O15 O 0.3226(2) 0.7666(2) 0.5984(2) 0.0216(6) Uani 1 1 d . . . . .
O11 O 0.1274(2) 0.8016(3) 0.4604(2) 0.0221(6) Uani 1 1 d . . . . .
H11 H 0.157(4) 0.847(4) 0.520(4) 0.033 Uiso 1 1 d R . . . .
N8 N 0.4336(3) 1.0487(3) 0.1892(2) 0.0175(6) Uani 1 1 d . . . . .
F1 F 0.2960(3) 0.4739(2) 0.4443(2) 0.0537(8) Uani 1 1 d . . . . .
N10 N 0.0922(3) 0.8027(3) 0.2217(2) 0.0200(7) Uani 1 1 d . . . . .
C3 C 0.0368(4) 0.6959(4) 0.4584(3) 0.0280(9) Uani 1 1 d . . . . .
H3A H -0.037505 0.709154 0.463025 0.034 Uiso 1 1 calc R . . . .
H3B H 0.068124 0.684454 0.518966 0.034 Uiso 1 1 calc R . . . .
N2 N 0.3088(3) 1.0120(3) 0.1682(2) 0.0194(7) Uani 1 1 d . . . . .
H2 H 0.265531 1.038141 0.136065 0.023 Uiso 1 1 calc R . . . .
N7 N 0.6575(3) 1.0852(3) 0.2040(2) 0.0186(6) Uani 1 1 d . . . . .
C1 C 0.2966(3) 0.6765(4) 0.5145(3) 0.0197(8) Uani 1 1 d . . . . .
C9 C 0.2647(3) 0.9328(3) 0.2031(3) 0.0172(7) Uani 1 1 d . . . . .
C17 C 0.7744(3) 1.1033(3) 0.2157(3) 0.0184(7) Uani 1 1 d . . . . .
C12 C 0.8425(3) 1.1528(3) 0.1604(3) 0.0197(8) Uani 1 1 d . . . . .
C16 C 0.8271(3) 1.0708(4) 0.2897(3) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.1303(3) 0.8742(3) 0.1756(3) 0.0185(7) Uani 1 1 d . . . . .
C7 C -0.1130(3) 0.7403(4) 0.1221(3) 0.0242(8) Uani 1 1 d . . . . .
H7 H -0.197598 0.691827 0.104059 0.029 Uiso 1 1 calc R . . . .
C5 C 0.0511(3) 0.8837(4) 0.1045(3) 0.0211(8) Uani 1 1 d . . . . .
H5 H 0.081331 0.936044 0.074416 0.025 Uiso 1 1 calc R . . . .
C15 C 0.9454(3) 1.0860(4) 0.3034(3) 0.0243(8) Uani 1 1 d . . . . .
H15 H 0.982604 1.064270 0.351050 0.029 Uiso 1 1 calc R . . . .
C10 C 0.4783(3) 1.0950(4) 0.1329(3) 0.0203(8) Uani 1 1 d . . . . .
H10 H 0.430975 1.112729 0.087777 0.024 Uiso 1 1 calc R . . . .
C11 C 0.6050(3) 1.1191(4) 0.1411(3) 0.0198(8) Uani 1 1 d . . . . .
C14 C 0.9643(3) 1.1665(4) 0.1785(3) 0.0229(8) Uani 1 1 d . . . . .
H14 H 1.012101 1.198761 0.142535 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0279(3) 0.7363(4) 0.1935(3) 0.0209(8) Uani 1 1 d . . . . .
C13 C 0.7818(3) 1.1846(4) 0.0923(3) 0.0225(8) Uani 1 1 d . . . . .
H13 H 0.822403 1.216146 0.052286 0.027 Uiso 1 1 calc R . . . .
C6 C -0.0724(3) 0.8166(4) 0.0774(3) 0.0257(9) Uani 1 1 d . . . . .
H6 H -0.128683 0.822442 0.028956 0.031 Uiso 1 1 calc R . . . .
O17 O 0.2299(3) 0.6121(3) 0.2080(2) 0.0323(7) Uani 1 1 d D . . . .
H17 H 0.237(3) 0.6052(19) 0.1472(13) 0.048 Uiso 1 1 d DR . . . .
N1 N 0.0267(3) 0.6156(3) 0.2742(2) 0.0225(7) Uani 1 1 d . . . . .
C18 C 0.6394(3) 0.7821(4) 0.4464(3) 0.0217(8) Uani 1 1 d . . . . .
F3 F 0.1580(3) 0.4967(3) 0.5105(3) 0.0678(10) Uani 1 1 d . . . . .
F2 F 0.3393(4) 0.5717(3) 0.6093(2) 0.0688(11) Uani 1 1 d . . . . .
C24 C 1.0129(4) 1.1335(4) 0.2475(3) 0.0267(9) Uani 1 1 d . . . . .
H24 H 1.094577 1.142699 0.258438 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6649(3) 1.1702(4) 0.0836(3) 0.0223(8) Uani 1 1 d . . . . .
H23 H 0.624518 1.194127 0.039625 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6791(4) 0.7660(5) 0.3503(4) 0.0373(11) Uani 1 1 d . . . . .
H19A H 0.608043 0.734325 0.289344 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.715948 0.706785 0.336856 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.738971 0.846443 0.362797 0.056 Uiso 1 1 calc GR . . . .
C28 C -0.0666(3) 0.6574(4) 0.2464(3) 0.0256(9) Uani 1 1 d . . . . .
H28A H -0.080863 0.706024 0.310724 0.031 Uiso 1 1 calc R . . . .
H28B H -0.144302 0.583882 0.199052 0.031 Uiso 1 1 calc R . . . .
C22 C 0.2748(4) 0.5541(4) 0.5193(3) 0.0305(9) Uani 1 1 d . . . . .
C21 C 0.5489(4) 0.6560(4) 0.4284(4) 0.0316(10) Uani 1 1 d . . . . .
H21A H 0.529072 0.665288 0.492507 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.585348 0.596568 0.410208 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.474371 0.625335 0.371047 0.047 Uiso 1 1 calc GR . . . .
C29 C 0.0068(4) 0.5810(4) 0.3564(3) 0.0273(9) Uani 1 1 d . . . . .
H29A H 0.058942 0.539370 0.367590 0.033 Uiso 1 1 calc R . . . .
H29B H -0.079338 0.521641 0.334209 0.033 Uiso 1 1 calc R . . . .
C20 C 0.7500(4) 0.8348(4) 0.5424(4) 0.0368(11) Uani 1 1 d . . . . .
H20A H 0.809333 0.914578 0.553276 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.787543 0.776312 0.531375 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.724164 0.847231 0.604248 0.055 Uiso 1 1 calc GR . . . .
C26 C 0.1343(4) 0.4959(4) 0.1855(4) 0.0387(11) Uani 1 1 d D . . . .
H26A H 0.154397 0.473347 0.241495 0.046 Uiso 1 1 calc R . . . .
H26B H 0.125994 0.428978 0.118245 0.046 Uiso 1 1 calc R . . . .
C27 C 0.0176(4) 0.5098(4) 0.1790(4) 0.0333(10) Uani 1 1 d . . . . .
H27A H -0.006475 0.522164 0.117418 0.040 Uiso 1 1 calc R . . . .
H27B H -0.047105 0.432029 0.168451 0.040 Uiso 1 1 calc R . . . .
C1AA C 0.5902(4) 0.7879(5) 0.1106(4) 0.0268(11) Uani 0.81 1 d D . P A 1
H1AA H 0.593462 0.816423 0.057484 0.040 Uiso 0.81 1 calc GR . P A 1
H1AB H 0.555651 0.696804 0.076354 0.040 Uiso 0.81 1 calc GR . P A 1
H1AC H 0.672688 0.822216 0.159090 0.040 Uiso 0.81 1 calc GR . P A 1
O1AA O 0.602(2) 0.746(2) 0.0127(19) 0.081(7) Uani 0.19 1 d . . P C 2
H1AD H 0.570444 0.730123 -0.051497 0.121 Uiso 0.19 1 d R . P C 2
H1AE H 0.603984 0.676993 0.007193 0.121 Uiso 0.19 1 d R . P C 2
O0AA O 0.492(4) 0.817(5) 0.150(4) 0.0215(14) Uani 0.19 1 d . . P A 2
H0AA H 0.553217 0.814509 0.125393 0.032 Uiso 0.19 1 d GR . P A 2
H0AB H 0.437888 0.814150 0.099642 0.032 Uiso 0.19 1 d GR . 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
Tb1 O4 2.494(2) . ?
Tb1 O2 2.359(2) . ?
Tb1 O5 2.647(2) 2_676 ?
Tb1 O3 2.363(10) . ?
Tb1 O1 2.266(2) . ?
Tb1 O9 2.530(2) . ?
Tb1 O15 2.413(3) 2_676 ?
Tb1 N8 2.554(3) . ?
Tb1 N7 2.557(3) . ?
Tb1 O0AA 2.53(5) . ?
Tb2 O4 2.393(2) . ?
Tb2 O5 2.300(3) . ?
Tb2 O6 2.356(2) . ?
Tb2 O9 2.374(2) . ?
Tb2 O11 2.405(3) . ?
Tb2 N10 2.570(3) . ?
Tb2 O17 2.356(3) . ?
Tb2 N1 2.679(3) . ?
P1 O4 1.551(3) . ?
P1 O5 1.545(3) 2_676 ?
P1 O1 1.507(3) 2_676 ?
P1 C18 1.814(4) . ?
O2 C16 1.326(4) . ?
O6 C1 1.254(4) . ?
O3 H3 0.869(9) . ?
O3 C1AA 1.442(13) . ?
O9 C9 1.287(4) . ?
O15 C1 1.222(5) . ?
O11 H11 0.77(5) . ?
O11 C3 1.436(4) . ?
N8 N2 1.389(4) . ?
N8 C10 1.284(4) . ?
F1 C22 1.318(5) . ?
N10 C4 1.347(5) . ?
N10 C8 1.338(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C29 1.524(6) . ?
N2 H2 0.8800 . ?
N2 C9 1.312(5) . ?
N7 C17 1.348(5) . ?
N7 C11 1.324(5) . ?
C1 C22 1.541(5) . ?
C9 C4 1.483(5) . ?
C17 C12 1.426(5) . ?
C17 C16 1.435(5) . ?
C12 C14 1.415(5) . ?
C12 C13 1.408(5) . ?
C16 C15 1.372(5) . ?
C4 C5 1.375(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C7 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C15 H15 0.9500 . ?
C15 C24 1.416(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.459(5) . ?
C11 C23 1.411(5) . ?
C14 H14 0.9500 . ?
C14 C24 1.361(5) . ?
C8 C28 1.504(5) . ?
C13 H13 0.9500 . ?
C13 C23 1.365(5) . ?
C6 H6 0.9500 . ?
O17 H17 0.883(9) . ?
O17 C26 1.440(5) . ?
N1 C28 1.479(5) . ?
N1 C29 1.462(5) . ?
N1 C27 1.483(5) . ?
C18 C19 1.525(5) . ?
C18 C21 1.529(5) . ?
C18 C20 1.526(6) . ?
F3 C22 1.341(5) . ?
F2 C22 1.315(5) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.494(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
O1AA H1AD 0.8700 . ?
O1AA H1AE 0.8699 . ?
O0AA H0AA 0.8948 . ?
O0AA H0AB 0.8928 . ?

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 Tb1 O5 57.05(8) . 2_676 ?
O4 Tb1 O9 62.87(8) . . ?
O4 Tb1 N8 122.79(9) . . ?
O4 Tb1 N7 151.14(9) . . ?
O4 Tb1 O0AA 78.7(13) . . ?
O2 Tb1 O4 103.95(8) . . ?
O2 Tb1 O5 67.85(8) . 2_676 ?
O2 Tb1 O3 82.1(2) . . ?
O2 Tb1 O9 156.28(9) . . ?
O2 Tb1 O15 76.48(9) . 2_676 ?
O2 Tb1 N8 125.36(9) . . ?
O2 Tb1 N7 64.44(9) . . ?
O2 Tb1 O0AA 87.5(11) . . ?
O3 Tb1 O4 78.4(3) . . ?
O3 Tb1 O5 114.8(2) . 2_676 ?
O3 Tb1 O9 76.0(2) . . ?
O3 Tb1 O15 139.4(3) . 2_676 ?
O3 Tb1 N8 81.4(2) . . ?
O3 Tb1 N7 74.0(3) . . ?
O1 Tb1 O4 81.29(8) . . ?
O1 Tb1 O2 129.82(9) . . ?
O1 Tb1 O5 74.92(8) . 2_676 ?
O1 Tb1 O3 145.7(2) . . ?
O1 Tb1 O9 70.18(9) . . ?
O1 Tb1 O15 69.91(9) . 2_676 ?
O1 Tb1 N8 86.93(9) . . ?
O1 Tb1 N7 126.95(9) . . ?
O1 Tb1 O0AA 141.1(12) . . ?
O9 Tb1 O5 113.39(8) . 2_676 ?
O9 Tb1 N8 60.46(9) . . ?
O9 Tb1 N7 116.82(9) . . ?
O9 Tb1 O0AA 71.1(11) . . ?
O15 Tb1 O4 140.11(8) 2_676 . ?
O15 Tb1 O5 88.38(8) 2_676 2_676 ?
O15 Tb1 O9 126.65(9) 2_676 . ?
O15 Tb1 N8 83.51(9) 2_676 . ?
O15 Tb1 N7 65.73(9) 2_676 . ?
O15 Tb1 O0AA 140.3(13) 2_676 . ?
N8 Tb1 O5 161.74(9) . 2_676 ?
N8 Tb1 N7 60.97(9) . . ?
N7 Tb1 O5 129.55(9) . 2_676 ?
O0AA Tb1 N8 76.7(12) . . ?
O0AA Tb1 N7 74.6(13) . . ?
O4 Tb2 O11 137.77(9) . . ?
O4 Tb2 N10 129.79(9) . . ?
O4 Tb2 N1 147.33(9) . . ?
O5 Tb2 O4 80.47(8) . . ?
O5 Tb2 O6 99.16(9) . . ?
O5 Tb2 O9 90.07(9) . . ?
O5 Tb2 O11 68.68(9) . . ?
O5 Tb2 N10 107.70(9) . . ?
O5 Tb2 O17 162.02(10) . . ?
O5 Tb2 N1 128.29(9) . . ?
O6 Tb2 O4 81.85(8) . . ?
O6 Tb2 O9 145.30(9) . . ?
O6 Tb2 O11 75.64(9) . . ?
O6 Tb2 N10 140.78(9) . . ?
O6 Tb2 O17 75.13(10) . . ?
O6 Tb2 N1 78.63(9) . . ?
O9 Tb2 O4 66.70(8) . . ?
O9 Tb2 O11 138.13(9) . . ?
O9 Tb2 N10 63.91(9) . . ?
O9 Tb2 N1 120.88(9) . . ?
O11 Tb2 N10 87.94(9) . . ?
O11 Tb2 N1 60.69(10) . . ?
N10 Tb2 N1 62.36(10) . . ?
O17 Tb2 O4 81.83(9) . . ?
O17 Tb2 O9 85.83(10) . . ?
O17 Tb2 O11 124.56(10) . . ?
O17 Tb2 N10 86.17(11) . . ?
O17 Tb2 N1 68.00(10) . . ?
O4 P1 C18 109.43(16) . . ?
O5 P1 O4 105.13(14) 2_676 . ?
O5 P1 C18 109.10(16) 2_676 . ?
O1 P1 O4 113.26(14) 2_676 . ?
O1 P1 O5 112.40(15) 2_676 2_676 ?
O1 P1 C18 107.47(15) 2_676 . ?
Tb2 O4 Tb1 112.70(9) . . ?
P1 O4 Tb1 101.50(12) . . ?
P1 O4 Tb2 125.96(13) . . ?
C16 O2 Tb1 124.7(2) . . ?
Tb2 O5 Tb1 118.02(10) . 2_676 ?
P1 O5 Tb1 95.43(11) 2_676 2_676 ?
P1 O5 Tb2 131.94(14) 2_676 . ?
C1 O6 Tb2 133.7(2) . . ?
Tb1 O3 H3 120.1(16) . . ?
C1AA O3 Tb1 132.8(5) . . ?
C1AA O3 H3 106.6(15) . . ?
P1 O1 Tb1 143.37(15) 2_676 . ?
Tb2 O9 Tb1 112.05(9) . . ?
C9 O9 Tb1 119.2(2) . . ?
C9 O9 Tb2 124.4(2) . . ?
C1 O15 Tb1 136.6(2) . 2_676 ?
Tb2 O11 H11 119(4) . . ?
C3 O11 Tb2 126.0(2) . . ?
C3 O11 H11 102(4) . . ?
N2 N8 Tb1 121.5(2) . . ?
C10 N8 Tb1 123.6(2) . . ?
C10 N8 N2 114.7(3) . . ?
C4 N10 Tb2 118.2(2) . . ?
C8 N10 Tb2 124.2(2) . . ?
C8 N10 C4 117.5(3) . . ?
O11 C3 H3A 110.0 . . ?
O11 C3 H3B 110.0 . . ?
O11 C3 C29 108.6(3) . . ?
H3A C3 H3B 108.4 . . ?
C29 C3 H3A 110.0 . . ?
C29 C3 H3B 110.0 . . ?
N8 N2 H2 124.8 . . ?
C9 N2 N8 110.4(3) . . ?
C9 N2 H2 124.8 . . ?
C17 N7 Tb1 117.8(2) . . ?
C11 N7 Tb1 123.2(2) . . ?
C11 N7 C17 118.5(3) . . ?
O6 C1 C22 114.4(3) . . ?
O15 C1 O6 130.5(4) . . ?
O15 C1 C22 115.0(3) . . ?
O9 C9 N2 125.7(3) . . ?
O9 C9 C4 117.7(3) . . ?
N2 C9 C4 116.5(3) . . ?
N7 C17 C12 123.0(3) . . ?
N7 C17 C16 115.3(3) . . ?
C12 C17 C16 121.8(3) . . ?
C14 C12 C17 117.9(3) . . ?
C13 C12 C17 116.4(3) . . ?
C13 C12 C14 125.7(3) . . ?
O2 C16 C17 117.6(3) . . ?
O2 C16 C15 124.9(3) . . ?
C15 C16 C17 117.5(3) . . ?
N10 C4 C9 113.3(3) . . ?
N10 C4 C5 122.7(3) . . ?
C5 C4 C9 123.8(3) . . ?
C8 C7 H7 120.7 . . ?
C8 C7 C6 118.7(4) . . ?
C6 C7 H7 120.7 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 H5 120.4 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C24 121.0(4) . . ?
C24 C15 H15 119.5 . . ?
N8 C10 H10 121.5 . . ?
N8 C10 C11 117.1(3) . . ?
C11 C10 H10 121.5 . . ?
N7 C11 C10 114.5(3) . . ?
N7 C11 C23 122.8(3) . . ?
C23 C11 C10 122.6(3) . . ?
C12 C14 H14 120.0 . . ?
C24 C14 C12 120.0(3) . . ?
C24 C14 H14 120.0 . . ?
N10 C8 C7 123.0(3) . . ?
N10 C8 C28 115.8(3) . . ?
C7 C8 C28 121.1(3) . . ?
C12 C13 H13 119.8 . . ?
C23 C13 C12 120.3(3) . . ?
C23 C13 H13 119.8 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 H6 120.6 . . ?
Tb2 O17 H17 125.9(16) . . ?
C26 O17 Tb2 118.0(2) . . ?
C26 O17 H17 106.3(15) . . ?
C28 N1 Tb2 112.7(2) . . ?
C28 N1 C27 109.1(3) . . ?
C29 N1 Tb2 107.0(2) . . ?
C29 N1 C28 108.4(3) . . ?
C29 N1 C27 111.9(3) . . ?
C27 N1 Tb2 107.9(2) . . ?
C19 C18 P1 111.2(3) . . ?
C19 C18 C21 109.6(4) . . ?
C19 C18 C20 109.9(3) . . ?
C21 C18 P1 108.5(3) . . ?
C20 C18 P1 108.4(3) . . ?
C20 C18 C21 109.1(3) . . ?
C15 C24 H24 119.0 . . ?
C14 C24 C15 122.0(4) . . ?
C14 C24 H24 119.0 . . ?
C11 C23 H23 120.6 . . ?
C13 C23 C11 118.8(3) . . ?
C13 C23 H23 120.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C28 H28A 109.3 . . ?
C8 C28 H28B 109.3 . . ?
N1 C28 C8 111.5(3) . . ?
N1 C28 H28A 109.3 . . ?
N1 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
F1 C22 C1 114.3(3) . . ?
F1 C22 F3 106.5(4) . . ?
F3 C22 C1 109.5(3) . . ?
F2 C22 F1 107.6(4) . . ?
F2 C22 C1 112.9(4) . . ?
F2 C22 F3 105.4(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C29 H29A 109.6 . . ?
C3 C29 H29B 109.6 . . ?
N1 C29 C3 110.5(3) . . ?
N1 C29 H29A 109.6 . . ?
N1 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O17 C26 H26A 109.9 . . ?
O17 C26 H26B 109.9 . . ?
O17 C26 C27 108.8(4) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
N1 C27 C26 112.8(4) . . ?
N1 C27 H27A 109.0 . . ?
N1 C27 H27B 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O3 C1AA H1AA 109.5 . . ?
O3 C1AA H1AB 109.5 . . ?
O3 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AD O1AA H1AE 104.5 . . ?
Tb1 O0AA H0AA 112.4 . . ?
Tb1 O0AA H0AB 111.2 . . ?
H0AA O0AA H0AB 103.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O11 H11 O2 0.77(5) 1.86(5) 2.625(4) 174(5) 2_676 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O2 C16 C17 0.3(5) . . . . ?
Tb1 O2 C16 C15 178.2(3) . . . . ?
Tb1 O9 C9 N2 10.0(5) . . . . ?
Tb1 O9 C9 C4 -173.2(2) . . . . ?
Tb1 O15 C1 O6 -34.2(6) 2_676 . . . ?
Tb1 O15 C1 C22 149.5(3) 2_676 . . . ?
Tb1 N8 N2 C9 -15.8(4) . . . . ?
Tb1 N8 C10 C11 4.2(5) . . . . ?
Tb1 N7 C17 C12 -175.3(3) . . . . ?
Tb1 N7 C17 C16 3.8(4) . . . . ?
Tb1 N7 C11 C10 -8.1(5) . . . . ?
Tb1 N7 C11 C23 174.2(3) . . . . ?
Tb2 O6 C1 O15 -11.4(6) . . . . ?
Tb2 O6 C1 C22 165.0(2) . . . . ?
Tb2 O9 C9 N2 164.6(3) . . . . ?
Tb2 O9 C9 C4 -18.6(4) . . . . ?
Tb2 O11 C3 C29 -16.7(4) . . . . ?
Tb2 N10 C4 C9 3.6(4) . . . . ?
Tb2 N10 C4 C5 179.3(3) . . . . ?
Tb2 N10 C8 C7 -178.6(3) . . . . ?
Tb2 N10 C8 C28 2.8(5) . . . . ?
Tb2 O17 C26 C27 51.3(4) . . . . ?
Tb2 N1 C28 C8 41.3(4) . . . . ?
Tb2 N1 C29 C3 52.9(3) . . . . ?
Tb2 N1 C27 C26 32.7(4) . . . . ?
O4 P1 C18 C19 51.2(3) . . . . ?
O4 P1 C18 C21 -69.5(3) . . . . ?
O4 P1 C18 C20 172.1(3) . . . . ?
O2 C16 C15 C24 -177.0(4) . . . . ?
O5 P1 O4 Tb1 8.95(15) 2_676 . . . ?
O5 P1 O4 Tb2 -120.41(16) 2_676 . . . ?
O5 P1 C18 C19 -63.3(3) 2_676 . . . ?
O5 P1 C18 C21 176.0(3) 2_676 . . . ?
O5 P1 C18 C20 57.6(3) 2_676 . . . ?
O6 C1 C22 F1 29.3(5) . . . . ?
O6 C1 C22 F3 -90.1(4) . . . . ?
O6 C1 C22 F2 152.8(4) . . . . ?
O1 P1 O4 Tb1 132.04(13) 2_676 . . . ?
O1 P1 O4 Tb2 2.7(2) 2_676 . . . ?
O1 P1 C18 C19 174.5(3) 2_676 . . . ?
O1 P1 C18 C21 53.9(3) 2_676 . . . ?
O1 P1 C18 C20 -64.5(3) 2_676 . . . ?
O9 C9 C4 N10 8.5(5) . . . . ?
O9 C9 C4 C5 -167.0(4) . . . . ?
O15 C1 C22 F1 -153.7(4) . . . . ?
O15 C1 C22 F3 86.9(4) . . . . ?
O15 C1 C22 F2 -30.3(5) . . . . ?
O11 C3 C29 N1 -28.1(4) . . . . ?
N8 N2 C9 O9 3.7(5) . . . . ?
N8 N2 C9 C4 -173.2(3) . . . . ?
N8 C10 C11 N7 2.5(5) . . . . ?
N8 C10 C11 C23 -179.8(4) . . . . ?
N10 C4 C5 C6 -1.0(6) . . . . ?
N10 C8 C28 N1 -30.1(5) . . . . ?
N2 N8 C10 C11 -171.7(3) . . . . ?
N2 C9 C4 N10 -174.4(3) . . . . ?
N2 C9 C4 C5 10.1(5) . . . . ?
N7 C17 C12 C14 -179.5(3) . . . . ?
N7 C17 C12 C13 0.9(6) . . . . ?
N7 C17 C16 O2 -2.8(5) . . . . ?
N7 C17 C16 C15 179.2(3) . . . . ?
N7 C11 C23 C13 0.5(6) . . . . ?
C9 C4 C5 C6 174.2(4) . . . . ?
C17 N7 C11 C10 179.5(3) . . . . ?
C17 N7 C11 C23 1.8(6) . . . . ?
C17 C12 C14 C24 -0.4(6) . . . . ?
C17 C12 C13 C23 1.5(6) . . . . ?
C17 C16 C15 C24 0.8(6) . . . . ?
C12 C17 C16 O2 176.3(3) . . . . ?
C12 C17 C16 C15 -1.8(6) . . . . ?
C12 C14 C24 C15 -0.5(6) . . . . ?
C12 C13 C23 C11 -2.2(6) . . . . ?
C16 C17 C12 C14 1.5(5) . . . . ?
C16 C17 C12 C13 -178.1(3) . . . . ?
C16 C15 C24 C14 0.2(6) . . . . ?
C4 N10 C8 C7 -1.6(6) . . . . ?
C4 N10 C8 C28 179.8(3) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C7 C8 C28 N1 151.2(4) . . . . ?
C10 N8 N2 C9 160.3(3) . . . . ?
C10 C11 C23 C13 -177.0(4) . . . . ?
C11 N7 C17 C12 -2.5(6) . . . . ?
C11 N7 C17 C16 176.6(3) . . . . ?
C14 C12 C13 C23 -178.2(4) . . . . ?
C8 N10 C4 C9 -173.5(3) . . . . ?
C8 N10 C4 C5 2.1(6) . . . . ?
C8 C7 C6 C5 1.1(6) . . . . ?
C13 C12 C14 C24 179.2(4) . . . . ?
C6 C7 C8 N10 0.1(6) . . . . ?
C6 C7 C8 C28 178.6(4) . . . . ?
O17 C26 C27 N1 -54.9(5) . . . . ?
C18 P1 O4 Tb1 -108.09(15) . . . . ?
C18 P1 O4 Tb2 122.54(18) . . . . ?
C28 N1 C29 C3 -68.8(4) . . . . ?
C28 N1 C27 C26 155.4(4) . . . . ?
C29 N1 C28 C8 159.5(3) . . . . ?
C29 N1 C27 C26 -84.7(4) . . . . ?
C27 N1 C28 C8 -78.5(4) . . . . ?
C27 N1 C29 C3 170.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_complex3_sq
_database_code_depnum_ccdc_archive 'CCDC 1556049'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KALITA'
;Tata Institute of Fundamental Research Hyderabad
India
;
_audit_update_record             
;
2019-03-29 deposited with the CCDC.	2019-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H34 F3 Gd2 N5 O10 P, Cl, C H4 O'
_chemical_formula_sum            'C29 H38 Cl F3 Gd2 N5 O11 P'
_chemical_formula_weight         1070.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.294(5)
_cell_length_b                   12.897(5)
_cell_length_c                   14.668(5)
_cell_angle_alpha                112.258(5)
_cell_angle_beta                 99.430(5)
_cell_angle_gamma                108.876(5)
_cell_volume                     1924.7(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0623 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23430
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         4.120
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5670
_reflns_number_total             6780
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H13 of O13, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H19 of O19, H12 of O12, H26 of O26
2. Restrained distances
 O19-H19
 0.87 with sigma of 0.01
 C29-H19
 1.909152 with sigma of 0.02
 Gd1-H19
 2.930386 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C9(H9), C20(H20), C11(H11), C14(H14), C17(H17), C10(H10), C21(H21),
 C16(H16)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C)
3.d Idealised tetrahedral OH refined as rotating group:
 O26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Gd1 Gd 0.44145(2) 0.48700(2) 0.67766(2) 0.01828(7) Uani 1 1 d D . . . .
Gd2 Gd 0.74474(2) 0.70567(2) 0.64875(2) 0.01855(7) Uani 1 1 d . . . . .
P003 P 0.56810(10) 0.38808(10) 0.47246(9) 0.0184(2) Uani 1 1 d . . . . .
Cl1 Cl 0.73225(12) 0.88147(13) 0.97989(10) 0.0494(4) Uani 1 1 d . . . . .
O16 O 0.4665(2) 0.3462(3) 0.3713(2) 0.0198(6) Uani 1 1 d . . . . .
O18 O 0.5213(2) 0.3879(3) 0.5610(2) 0.0207(7) Uani 1 1 d . . . . .
O17 O 0.6592(2) 0.5177(3) 0.4970(2) 0.0205(7) Uani 1 1 d . . . . .
O12 O 0.8727(3) 0.7006(3) 0.5397(2) 0.0250(7) Uani 1 1 d . . . . .
H12 H 0.843(5) 0.645(5) 0.489(4) 0.037 Uiso 1 1 d R . . . .
O15 O 0.2379(2) 0.4644(3) 0.6569(2) 0.0230(7) Uani 1 1 d . . . . .
O14 O 0.6718(2) 0.6015(3) 0.7457(2) 0.0204(7) Uani 1 1 d . . . . .
O19 O 0.4868(3) 0.6709(3) 0.8340(2) 0.0274(7) Uani 1 1 d D . . . .
H19 H 0.5594(14) 0.730(2) 0.863(3) 0.041 Uiso 1 1 d DR . . . .
O20 O 0.6754(3) 0.7344(3) 0.4015(2) 0.0267(7) Uani 1 1 d . . . . .
O13 O 0.7685(3) 0.8894(3) 0.7900(3) 0.0312(8) Uani 1 1 d . . . . .
H13 H 0.762(5) 0.897(5) 0.847(4) 0.037 Uiso 1 1 d R . . . .
O21 O 0.7181(3) 0.8344(3) 0.5752(2) 0.0252(7) Uani 1 1 d . . . . .
N2 N 0.9071(3) 0.6971(3) 0.7786(3) 0.0217(8) Uani 1 1 d . . . . .
N3 N 0.6919(3) 0.4884(3) 0.8330(3) 0.0223(8) Uani 1 1 d . . . . .
F00H F 0.7013(4) 1.0250(3) 0.5536(3) 0.0711(11) Uani 1 1 d . . . . .
C25 C 0.6430(4) 0.2847(4) 0.4472(4) 0.0264(10) Uani 1 1 d . . . . .
N4 N 0.5664(3) 0.4516(3) 0.8118(3) 0.0205(8) Uani 1 1 d . . . . .
N5 N 0.3410(3) 0.4116(3) 0.7957(3) 0.0217(8) Uani 1 1 d . . . . .
C26 C 0.5536(5) 0.1584(5) 0.4277(4) 0.0408(13) Uani 1 1 d . . . . .
H26A H 0.533771 0.165395 0.491175 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.590438 0.099744 0.408244 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.479094 0.129038 0.370988 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.9724(3) 0.8837(3) 0.7257(3) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.0529(4) 0.4101(5) 0.6967(4) 0.0299(11) Uani 1 1 d . . . . .
H22 H 0.015130 0.431665 0.649178 0.036 Uiso 1 1 calc R . . . .
C27 C 0.6851(5) 0.2720(5) 0.3530(4) 0.0397(13) Uani 1 1 d . . . . .
H27A H 0.614679 0.238467 0.291304 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.725361 0.216043 0.341287 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.742392 0.353343 0.365873 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.7528(5) 0.3382(5) 0.5446(4) 0.0448(14) Uani 1 1 d . . . . .
H24A H 0.810918 0.418508 0.556227 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.792139 0.281489 0.534336 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.725364 0.348568 0.605216 0.067 Uiso 1 1 calc GR . . . .
C9 C 1.1115(4) 0.7577(4) 0.8771(3) 0.0274(11) Uani 1 1 d . . . . .
H9 H 1.195965 0.806220 0.895493 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8693(4) 0.6265(4) 0.8252(3) 0.0193(9) Uani 1 1 d . . . . .
F00T F 0.6591(5) 0.9276(4) 0.3894(3) 0.0949(16) Uani 1 1 d . . . . .
C30 C 0.7019(4) 0.8240(4) 0.4852(4) 0.0223(10) Uani 1 1 d . . . . .
C23 C 0.1704(4) 0.4251(4) 0.7098(3) 0.0230(10) Uani 1 1 d . . . . .
C20 C 0.0360(4) 0.3304(4) 0.8221(4) 0.0289(11) Uani 1 1 d . . . . .
H20 H -0.011335 0.298217 0.858171 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7344(4) 0.5671(4) 0.7974(3) 0.0202(10) Uani 1 1 d . . . . .
C11 C 0.9483(4) 0.6153(4) 0.8954(3) 0.0238(10) Uani 1 1 d . . . . .
H11 H 0.918402 0.562807 0.925229 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1568(4) 0.3448(4) 0.8396(3) 0.0239(10) Uani 1 1 d . . . . .
C29 C 0.4094(4) 0.7098(5) 0.8887(4) 0.0410(13) Uani 1 1 d D . . . .
H29A H 0.325364 0.666362 0.841275 0.061 Uiso 1 1 calc GR . . . .
H29B H 0.436161 0.799073 0.915015 0.061 Uiso 1 1 calc GR . . . .
H29C H 0.413783 0.690436 0.947371 0.061 Uiso 1 1 calc GR . . . .
F011 F 0.8385(4) 1.0032(4) 0.4882(4) 0.0922(15) Uani 1 1 d . . . . .
C14 C 0.5226(4) 0.4055(4) 0.8681(3) 0.0236(10) Uani 1 1 d . . . . .
H14 H 0.570908 0.389082 0.913649 0.028 Uiso 1 1 calc R . . . .
C8 C 1.0268(4) 0.7627(4) 0.8049(3) 0.0236(10) Uani 1 1 d . . . . .
C19 C 0.2245(4) 0.3937(4) 0.7837(3) 0.0228(10) Uani 1 1 d . . . . .
C15 C 0.3947(4) 0.3789(4) 0.8595(3) 0.0230(10) Uani 1 1 d . . . . .
C3 C 0.9641(4) 0.8058(4) 0.5429(4) 0.0301(11) Uani 1 1 d . . . . .
H3A H 0.934550 0.817661 0.482304 0.036 Uiso 1 1 calc R . . . .
H3B H 1.038637 0.792543 0.539848 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2187(4) 0.3139(4) 0.9076(3) 0.0273(11) Uani 1 1 d . . . . .
H17 H 0.178897 0.282864 0.948151 0.033 Uiso 1 1 calc R . . . .
C10 C 1.0718(4) 0.6820(4) 0.9215(4) 0.0300(11) Uani 1 1 d . . . . .
H10 H 1.128416 0.675722 0.969288 0.036 Uiso 1 1 calc R . . . .
C21 C -0.0131(4) 0.3630(5) 0.7528(4) 0.0314(11) Uani 1 1 d . . . . .
H21 H -0.094795 0.353658 0.742007 0.038 Uiso 1 1 calc R . . . .
C5 C 1.0645(4) 0.8407(5) 0.7525(4) 0.0299(11) Uani 1 1 d . . . . .
H5A H 1.142309 0.913146 0.799223 0.036 Uiso 1 1 calc R . . . .
H5B H 1.078035 0.792362 0.688208 0.036 Uiso 1 1 calc R . . . .
C6 C 0.8658(5) 1.0034(4) 0.8137(4) 0.0368(12) Uani 1 1 d . . . . .
H6A H 0.873624 1.069578 0.880489 0.044 Uiso 1 1 calc R . . . .
H6B H 0.847941 1.027471 0.758311 0.044 Uiso 1 1 calc R . . . .
C28 C 0.7217(5) 0.9453(5) 0.4793(4) 0.0377(13) Uani 1 1 d . . . . .
C7 C 0.9826(4) 0.9886(4) 0.8214(4) 0.0360(12) Uani 1 1 d . . . . .
H7A H 1.048228 1.065843 0.832923 0.043 Uiso 1 1 calc R . . . .
H7B H 1.004864 0.974425 0.882249 0.043 Uiso 1 1 calc R . . . .
C4 C 0.9927(4) 0.9209(4) 0.6449(4) 0.0325(12) Uani 1 1 d . . . . .
H4A H 1.078321 0.980752 0.667489 0.039 Uiso 1 1 calc R . . . .
H4B H 0.939524 0.961425 0.633436 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3356(4) 0.3283(4) 0.9157(3) 0.0266(11) Uani 1 1 d . . . . .
H16 H 0.376012 0.303956 0.959332 0.032 Uiso 1 1 calc R . . . .
O26 O 1.2514(4) 0.6918(4) 1.1260(3) 0.0581(11) Uani 1 1 d . . . . .
H26 H 1.264934 0.633516 1.130010 0.087 Uiso 1 1 calc GR . . . .
C31 C 1.3224(6) 0.8008(6) 1.2177(6) 0.074(2) Uani 1 1 d . . . . .
H31A H 1.322086 0.871295 1.207168 0.111 Uiso 1 1 calc GR . . . .
H31B H 1.406009 0.808786 1.236862 0.111 Uiso 1 1 calc GR . . . .
H31C H 1.289122 0.798954 1.273684 0.111 Uiso 1 1 calc GR . . . .


_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 P003 3.1911(14) 2_666 ?
Gd1 O16 2.508(3) 2_666 ?
Gd1 O18 2.287(3) . ?
Gd1 O17 2.625(3) 2_666 ?
Gd1 O15 2.377(3) . ?
Gd1 O14 2.540(3) . ?
Gd1 O19 2.408(3) . ?
Gd1 O20 2.419(3) 2_666 ?
Gd1 N4 2.566(4) . ?
Gd1 N5 2.582(4) . ?
Gd2 O16 2.399(3) 2_666 ?
Gd2 O17 2.331(3) . ?
Gd2 O12 2.418(3) . ?
Gd2 O14 2.391(3) . ?
Gd2 O13 2.372(3) . ?
Gd2 O21 2.371(3) . ?
Gd2 N2 2.585(4) . ?
Gd2 N1 2.688(4) . ?
P003 O16 1.550(3) . ?
P003 O18 1.505(3) . ?
P003 O17 1.542(3) . ?
P003 C25 1.814(4) . ?
O12 H12 0.74(5) . ?
O12 C3 1.433(5) . ?
O15 C23 1.336(5) . ?
O14 C13 1.284(5) . ?
O19 H19 0.864(9) . ?
O19 C29 1.434(6) . ?
O20 C30 1.225(5) . ?
O13 H13 0.83(5) . ?
O13 C6 1.433(6) . ?
O21 C30 1.250(5) . ?
N2 C12 1.347(5) . ?
N2 C8 1.338(5) . ?
N3 N4 1.400(5) . ?
N3 C13 1.313(5) . ?
F00H C28 1.309(6) . ?
C25 C26 1.526(7) . ?
C25 C27 1.524(6) . ?
C25 C24 1.535(7) . ?
N4 C14 1.278(5) . ?
N5 C19 1.345(5) . ?
N5 C15 1.328(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 C5 1.473(6) . ?
N1 C7 1.488(6) . ?
N1 C4 1.465(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(6) . ?
C22 C21 1.408(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.394(6) . ?
C9 C10 1.376(6) . ?
C12 C13 1.491(6) . ?
C12 C11 1.378(6) . ?
F00T C28 1.307(6) . ?
C30 C28 1.541(7) . ?
C23 C19 1.432(6) . ?
C20 H20 0.9500 . ?
C20 C18 1.403(6) . ?
C20 C21 1.364(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(6) . ?
C18 C19 1.428(6) . ?
C18 C17 1.407(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F011 C28 1.345(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.469(6) . ?
C8 C5 1.489(6) . ?
C15 C16 1.390(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.541(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(6) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.500(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 H16 0.9500 . ?
O26 H26 0.8400 . ?
O26 C31 1.391(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Gd1 P003 28.47(7) 2_666 2_666 ?
O16 Gd1 O17 56.91(9) 2_666 2_666 ?
O16 Gd1 O14 63.00(9) 2_666 . ?
O16 Gd1 N4 122.66(10) 2_666 . ?
O16 Gd1 N5 150.96(10) 2_666 . ?
O18 Gd1 P003 79.49(8) . 2_666 ?
O18 Gd1 O16 81.43(10) . 2_666 ?
O18 Gd1 O17 75.16(10) . 2_666 ?
O18 Gd1 O15 129.98(10) . . ?
O18 Gd1 O14 70.26(10) . . ?
O18 Gd1 O19 144.70(10) . . ?
O18 Gd1 O20 69.82(10) . 2_666 ?
O18 Gd1 N4 87.31(11) . . ?
O18 Gd1 N5 126.94(11) . . ?
O17 Gd1 P003 28.70(7) 2_666 2_666 ?
O15 Gd1 P003 83.77(7) . 2_666 ?
O15 Gd1 O16 104.19(9) . 2_666 ?
O15 Gd1 O17 68.10(9) . 2_666 ?
O15 Gd1 O14 156.32(10) . . ?
O15 Gd1 O19 83.17(10) . . ?
O15 Gd1 O20 76.62(10) . 2_666 ?
O15 Gd1 N4 124.87(10) . . ?
O15 Gd1 N5 64.23(11) . . ?
O14 Gd1 P003 89.34(7) . 2_666 ?
O14 Gd1 O17 113.48(9) . 2_666 ?
O14 Gd1 N4 60.28(10) . . ?
O14 Gd1 N5 116.52(10) . . ?
O19 Gd1 P003 95.00(9) . 2_666 ?
O19 Gd1 O16 78.08(10) . 2_666 ?
O19 Gd1 O17 115.22(10) . 2_666 ?
O19 Gd1 O14 74.87(10) . . ?
O19 Gd1 O20 139.78(10) . 2_666 ?
O19 Gd1 N4 80.10(11) . . ?
O19 Gd1 N5 74.21(11) . . ?
O20 Gd1 P003 116.53(8) 2_666 2_666 ?
O20 Gd1 O16 140.40(10) 2_666 2_666 ?
O20 Gd1 O17 88.94(10) 2_666 2_666 ?
O20 Gd1 O14 126.34(10) 2_666 . ?
O20 Gd1 N4 83.52(11) 2_666 . ?
O20 Gd1 N5 65.74(11) 2_666 . ?
N4 Gd1 P003 149.53(8) . 2_666 ?
N4 Gd1 O17 162.41(10) . 2_666 ?
N4 Gd1 N5 60.70(11) . . ?
N5 Gd1 P003 146.97(8) . 2_666 ?
N5 Gd1 O17 129.73(10) . 2_666 ?
O16 Gd2 O12 137.89(10) 2_666 . ?
O16 Gd2 N2 129.64(10) 2_666 . ?
O16 Gd2 N1 147.62(11) 2_666 . ?
O17 Gd2 O16 80.63(10) . 2_666 ?
O17 Gd2 O12 68.68(10) . . ?
O17 Gd2 O14 90.36(10) . . ?
O17 Gd2 O13 162.18(11) . . ?
O17 Gd2 O21 99.02(10) . . ?
O17 Gd2 N2 107.68(11) . . ?
O17 Gd2 N1 128.01(11) . . ?
O12 Gd2 N2 88.02(11) . . ?
O12 Gd2 N1 60.49(11) . . ?
O14 Gd2 O16 66.83(9) . 2_666 ?
O14 Gd2 O12 138.20(11) . . ?
O14 Gd2 N2 63.61(10) . . ?
O14 Gd2 N1 120.44(11) . . ?
O13 Gd2 O16 82.06(10) . 2_666 ?
O13 Gd2 O12 123.66(11) . . ?
O13 Gd2 O14 86.67(11) . . ?
O13 Gd2 N2 86.69(12) . . ?
O13 Gd2 N1 67.75(11) . . ?
O21 Gd2 O16 81.71(10) . 2_666 ?
O21 Gd2 O12 75.67(11) . . ?
O21 Gd2 O14 145.24(10) . . ?
O21 Gd2 O13 74.26(12) . . ?
O21 Gd2 N2 141.04(11) . . ?
O21 Gd2 N1 79.14(11) . . ?
N2 Gd2 N1 62.13(11) . . ?
O16 P003 Gd1 50.47(11) . 2_666 ?
O16 P003 C25 109.41(19) . . ?
O18 P003 Gd1 136.34(12) . 2_666 ?
O18 P003 O16 113.19(16) . . ?
O18 P003 O17 112.69(17) . . ?
O18 P003 C25 107.69(19) . . ?
O17 P003 Gd1 54.83(11) . 2_666 ?
O17 P003 O16 104.69(16) . . ?
O17 P003 C25 109.10(19) . . ?
C25 P003 Gd1 115.93(15) . 2_666 ?
Gd2 O16 Gd1 112.55(11) 2_666 2_666 ?
P003 O16 Gd1 101.07(14) . 2_666 ?
P003 O16 Gd2 126.10(16) . 2_666 ?
P003 O18 Gd1 143.43(17) . . ?
Gd2 O17 Gd1 117.89(12) . 2_666 ?
P003 O17 Gd1 96.47(13) . 2_666 ?
P003 O17 Gd2 131.31(16) . . ?
Gd2 O12 H12 112(4) . . ?
C3 O12 Gd2 126.1(3) . . ?
C3 O12 H12 116(4) . . ?
C23 O15 Gd1 124.6(3) . . ?
Gd2 O14 Gd1 111.71(10) . . ?
C13 O14 Gd1 119.1(2) . . ?
C13 O14 Gd2 124.7(2) . . ?
Gd1 O19 H19 119.7(13) . . ?
C29 O19 Gd1 131.0(3) . . ?
C29 O19 H19 109.0(14) . . ?
C30 O20 Gd1 137.0(3) . 2_666 ?
Gd2 O13 H13 126(4) . . ?
C6 O13 Gd2 118.3(3) . . ?
C6 O13 H13 105(4) . . ?
C30 O21 Gd2 133.2(3) . . ?
C12 N2 Gd2 118.3(3) . . ?
C8 N2 Gd2 123.4(3) . . ?
C8 N2 C12 118.2(4) . . ?
C13 N3 N4 109.7(3) . . ?
C26 C25 P003 108.5(3) . . ?
C26 C25 C24 109.5(4) . . ?
C27 C25 P003 111.2(3) . . ?
C27 C25 C26 109.7(4) . . ?
C27 C25 C24 109.9(4) . . ?
C24 C25 P003 107.9(3) . . ?
N3 N4 Gd1 121.6(2) . . ?
C14 N4 Gd1 124.1(3) . . ?
C14 N4 N3 114.3(3) . . ?
C19 N5 Gd1 117.5(3) . . ?
C15 N5 Gd1 123.2(3) . . ?
C15 N5 C19 119.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 N1 Gd2 112.3(3) . . ?
C5 N1 C7 108.7(4) . . ?
C7 N1 Gd2 108.3(3) . . ?
C4 N1 Gd2 107.2(3) . . ?
C4 N1 C5 108.9(4) . . ?
C4 N1 C7 111.4(4) . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.5(4) . . ?
N2 C12 C13 113.4(4) . . ?
N2 C12 C11 122.9(4) . . ?
C11 C12 C13 123.6(4) . . ?
O20 C30 O21 130.8(4) . . ?
O20 C30 C28 114.8(4) . . ?
O21 C30 C28 114.3(4) . . ?
O15 C23 C22 124.7(4) . . ?
O15 C23 C19 117.5(4) . . ?
C22 C23 C19 117.8(4) . . ?
C18 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C18 119.5(4) . . ?
O14 C13 N3 126.4(4) . . ?
O14 C13 C12 117.5(4) . . ?
N3 C13 C12 116.0(4) . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C10 C11 H11 120.6 . . ?
C20 C18 C19 118.3(4) . . ?
C20 C18 C17 125.7(4) . . ?
C17 C18 C19 116.0(4) . . ?
O19 C29 H29A 109.5 . . ?
O19 C29 H29B 109.5 . . ?
O19 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C14 H14 121.3 . . ?
N4 C14 C15 117.4(4) . . ?
C15 C14 H14 121.3 . . ?
N2 C8 C9 121.7(4) . . ?
N2 C8 C5 116.4(4) . . ?
C9 C8 C5 121.9(4) . . ?
N5 C19 C23 116.1(4) . . ?
N5 C19 C18 122.6(4) . . ?
C18 C19 C23 121.2(4) . . ?
N5 C15 C14 114.1(4) . . ?
N5 C15 C16 122.5(4) . . ?
C16 C15 C14 123.3(4) . . ?
O12 C3 H3A 109.9 . . ?
O12 C3 H3B 109.9 . . ?
O12 C3 C4 108.8(4) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C22 C21 H21 118.8 . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
N1 C5 C8 112.0(4) . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C8 C5 H5A 109.2 . . ?
C8 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O13 C6 H6A 109.7 . . ?
O13 C6 H6B 109.7 . . ?
O13 C6 C7 109.7(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
F00H C28 C30 114.6(4) . . ?
F00H C28 F011 105.7(5) . . ?
F00T C28 F00H 108.8(5) . . ?
F00T C28 C30 113.1(4) . . ?
F00T C28 F011 104.6(5) . . ?
F011 C28 C30 109.2(4) . . ?
N1 C7 C6 111.8(4) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N1 C4 C3 109.3(4) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
C31 O26 H26 109.5 . . ?
O26 C31 H31A 109.5 . . ?
O26 C31 H31B 109.5 . . ?
O26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O15 0.74(5) 1.91(5) 2.624(4) 164(6) 2_666 yes
O26 H26 N3 0.84 2.03 2.866(5) 170.0 2_767 yes

_olex2_submission_special_instructions 'No special instructions were received'
