# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_LuL1
_database_code_depnum_ccdc_archive 'CCDC 2042633'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_LuL1                
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Shift of solvent water molecules caused the problem and especially protons jumping between positions in subsequent refinement cycles. This is not influencing the overall structure, just the H-bond pattern is not well defined.
;
_vrf_PLAT029_LuL1                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.924 Why?
RESPONSE: We had a point detector instrument and had recrystallization problems for repeated measurement. The structure considered to be correct.
;
_vrf_PLAT031_LuL1                
;
PROBLEM: Refined Extinction Parameter Within Range ......      0.333 Sigma
RESPONSE: In spite of the sizable size of the crystal and very heavy element the crystal diffracted surprisingly weakly.
;
_vrf_PLAT080_LuL1                
;
PROBLEM: Maximum Shift/Error ............................       0.53 Why ?
RESPONSE: Shift of solvent water molecules caused the problem and especially protons jumping between positions in subsequent refinement cycles. This is not influencing the overall structure, just the H-bond pattern is not well defined.
;
_vrf_PLAT082_LuL1                
;
PROBLEM: High R1 Value ..................................       0.34 Report
RESPONSE: Very low quality of crystal caused the problem but the structure considered to be correct.
;
_vrf_PLAT084_LuL1                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.62 Report
RESPONSE: Very low quality of crystal caused the problem but the structure considered to be correct.
;
_vrf_PLAT201_LuL1                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         41 Report
RESPONSE: The quality of the xtal did not allow the anisotropic refinement. However chemical knowledge completely support the structure although anisotropic measurement caused some of the ligand atoms to be non positive definite. 
;
_vrf_PLAT241_LuL1                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N7 Check
RESPONSE: The very heavy atom of lutetium is causing the problem, but this does not influence the correctness of the structure.
;
_vrf_PLAT241_LuL1_2              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C50 Check
RESPONSE: Chemical sense completely support the model.
;
_vrf_PLAT242_LuL1                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        P51 Check
RESPONSE: Chemical sense completely support the model.
;
_vrf_PLAT242_LuL1_2              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N50 Check
RESPONSE: Chemical sense completely support the model.
;
_vrf_PLAT242_LuL1_3              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C6 Check
RESPONSE: Chemical sense completely support the model.
;
_vrf_PLAT245_LuL1                
;
PROBLEM: U(iso) H21       Smaller than U(eq) O2W       by      0.137 Ang**2
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT245_LuL1_2              
;
PROBLEM: U(iso) H22       Smaller than U(eq) O2W       by      0.137 Ang**2
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT245_LuL1_3              
;
PROBLEM: U(iso) H31       Smaller than U(eq) O3W       by      0.147 Ang**2
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT245_LuL1_4              
;
PROBLEM: U(iso) H32       Smaller than U(eq) O3W       by      0.147 Ang**2
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT316_LuL1                
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..        C71 Check
RESPONSE: Chemical sense support the given model.
;
_vrf_PLAT342_LuL1                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.11438 Ang.
RESPONSE: Very low quality crystal.
;
_vrf_PLAT362_LuL1                
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C41      - C42      .       1.21 Ang.
RESPONSE: Chemical sense support the given model.
;
_vrf_PLAT410_LuL1                
;
PROBLEM: Short Intra H...H Contact  H3B      ..H12B     .       1.73 Ang.
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT410_LuL1_2              
;
PROBLEM: Short Intra H...H Contact  H6B      ..H71A     .       1.78 Ang.
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT417_LuL1                
;
PROBLEM: Short Inter D-H..H-D       H1G1     ..H11      .       1.41 Ang.
RESPONSE: Water protons are badly defined.
;
_vrf_PLAT430_LuL1                
;
PROBLEM: Short Inter D...A Contact  O52      ..N50      .       2.44 Ang.
RESPONSE: Water protons are badly defined.
;
_vrf_PLAT601_LuL1                
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        256 Ang**3
RESPONSE: The low quality data did not allow to find sensible atoms there.
;
_vrf_PLAT706_LuL1                
;
PROBLEM: H...A   Calc      3.5(3), Rep      2.4(4), Dev..       3.67 Sigma
RESPONSE: Water protons are badly defined.
;
_vrf_PLAT707_LuL1                
;
PROBLEM: D...A   Calc    3.46(13), Rep      3.0(2), Dev..       3.54 Sigma
RESPONSE: Water protons are badly defined.
;
_vrf_PLAT707_LuL1_2              
;
PROBLEM: D...A   Calc     3.28(8), Rep      3.0(2), Dev..       3.50 Sigma
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT728_LuL1                
;
PROBLEM: D-H..A  Calc      119.00, Rep     138(54) Dev...      19.00 Degree
RESPONSE: Water protons are badly defined.
;
_vrf_PLAT728_LuL1_2              
;
PROBLEM: D-H..A  Calc      141.00, Rep     113(30) Dev...      28.00 Degree
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT728_LuL1_3              
;
PROBLEM: D-H..A  Calc      123.00, Rep     171(24) Dev...      48.00 Degree
RESPONSE: Water protons are ill-defined.
;
_vrf_PLAT733_LuL1                
;
PROBLEM: Torsion Calc      -3(19), Rep     0.00(2) ......       9.90 s.u.-R
RESPONSE: Bad data and crystal quality.
;
_vrf_PLAT881_LuL1                
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: The absorption correction was severe and finally all equivalent data were merged, because of the bad crystal. The structure considered to be correct.
;
# Added during the CSD deposition process: Thursday 05 November 2020 02:37 PM
# end Validation Reply Form

_publcif_datablock.id            {2114ef52-2350-48d1-a79d-28615b430d62}

_audit_creation_date             2020-07-12T13:38:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_formula_moiety         'C25 H37 Lu N5 O11 P, C H6 N3, 3(H2O)'
_chemical_formula_sum            'C26 H49 Lu N8 O14 P'
_chemical_formula_weight         903.67

#==============================================================================

# CRYSTAL DATA

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_cell_length_a                   10.8930(10)
_cell_length_b                   12.9410(10)
_cell_length_c                   15.2950(10)
_cell_angle_alpha                88.650(10)
_cell_angle_beta                 72.010(10)
_cell_angle_gamma                69.870(10)
_cell_volume                     1917.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      10.61
_cell_measurement_temperature    293(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             918
_exptl_absorpt_coefficient_mu    2.686
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   4
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_absorpt_correction_T_min  0.0706
_exptl_absorpt_correction_T_max  0.9596

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_reflns_number            6511
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         3
_diffrn_standards_interval_count 131
_diffrn_standards_interval_time  43
_diffrn_standards_decay_%        43
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 1 -4
0 -3 -6
0 -4 -5


#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed

#==============================================================================

# REFINEMENT DATA

_reflns_number_total             6511
_reflns_number_gt                2467
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.4287
_refine_ls_R_factor_gt           0.337
_refine_ls_wR_factor_ref         0.619
_refine_ls_goodness_of_fit_ref   2.095
_refine_ls_restrained_S_all      2.106
_refine_ls_number_reflns         6511
_refine_ls_number_parameters     230
_refine_ls_number_restraints     29
_refine_ls_number_constraints    0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0.533
_refine_ls_shift/su_mean         0.069
_refine_diff_density_max         3.566
_refine_diff_density_min         -6.028
_refine_diff_density_rms         0.518
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0004(12)
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 0 '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 0.006 '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'
Lu Lu -0.472 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'MACH3/PC (Enraf Nonius, 1995)'
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1995)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1G 0.128(7) 0.014(5) -0.150(4) 0.061(15) Uiso d 1 . . C
C2 0.518(10) 0.079(8) 0.154(7) 0.14(4) Uiso d 1 . . C
H2A 0.594597 0.072204 0.17601 0.168 Uiso calc 1 . . H
H2B 0.546232 0.040772 0.093415 0.168 Uiso calc 1 . . H
C3 0.393(11) 0.066(9) 0.224(7) 0.17(4) Uiso d 1 . . C
H3A 0.321837 0.114476 0.201006 0.199 Uiso calc 1 . . H
H3B 0.387786 0.110299 0.276577 0.199 Uiso calc 1 . . H
C5 0.235(10) -0.018(7) 0.347(4) 0.18(5) Uiso d 1 . . C
H5A 0.152547 -0.015575 0.334144 0.213 Uiso calc 1 . . H
H5B 0.277215 -0.090378 0.365381 0.213 Uiso calc 1 . . H
C6 0.199(7) 0.070(5) 0.423(4) 0.068(17) Uiso d 1 . . C
H6A 0.284103 0.07532 0.426475 0.082 Uiso calc 1 . . H
H6B 0.154894 0.046211 0.481217 0.082 Uiso calc 1 . . H
C8 0.124(7) 0.276(7) 0.458(5) 0.11(3) Uiso d 1 . . C
H8A 0.040708 0.340687 0.471216 0.135 Uiso calc 1 . . H
H8B 0.140253 0.255111 0.516092 0.135 Uiso calc 1 . . H
C9 0.244(5) 0.301(4) 0.395(3) 0.039(11) Uiso d 1 . . C
H9A 0.279986 0.334154 0.433415 0.047 Uiso calc 1 . . H
H9B 0.315434 0.23201 0.365642 0.047 Uiso calc 1 . . H
C11 0.369(5) 0.344(3) 0.265(3) 0.046(11) Uiso d 1 . . C
H11A 0.408312 0.375825 0.301595 0.055 Uiso calc 1 . . H
H11B 0.369181 0.386409 0.21187 0.055 Uiso calc 1 . . H
C12 0.474(5) 0.231(4) 0.228(4) 0.062(16) Uiso d 1 . . C
H12A 0.560666 0.236804 0.190138 0.075 Uiso calc 1 . . H
H12B 0.48956 0.186825 0.277969 0.075 Uiso calc 1 . . H
C13 0.090(7) 0.465(5) 0.336(5) 0.077(19) Uiso d 1 . . C
H13A 0.091438 0.497529 0.277942 0.092 Uiso calc 1 . . H
H13B 0.081916 0.520806 0.380129 0.092 Uiso calc 1 . . H
C14 -0.045(12) 0.432(9) 0.371(7) 0.13(3) Uiso d 1 . . C
C31 0.400(8) 0.228(5) 0.083(4) 0.08(2) Uiso d 1 . . C
H31A 0.49449 0.203754 0.042288 0.1 Uiso calc 1 . . H
H31B 0.359357 0.181308 0.061296 0.1 Uiso calc 1 . . H
C32 0.344(9) 0.323(6) 0.052(5) 0.09(2) Uiso d 1 . . C
H32A 0.383181 0.380831 0.053514 0.113 Uiso calc 1 . . H
C33 0.317(9) 0.303(7) -0.031(5) 0.10(3) Uiso d 1 . . C
H33A 0.249467 0.266961 -0.017924 0.124 Uiso calc 1 . . H
H33B 0.401622 0.25466 -0.076271 0.124 Uiso calc 1 . . H
C41 0.320(7) -0.062(5) 0.190(4) 0.068(17) Uiso d 1 . . C
H41A 0.247701 -0.090214 0.219772 0.081 Uiso calc 1 . . H
H41B 0.405555 -0.125294 0.168368 0.081 Uiso calc 1 . . H
C42 0.297(10) -0.022(8) 0.122(7) 0.12(3) Uiso d 1 . . C
C50 0.20(3) 0.40(3) -0.138(14) 0.8(3) Uiso d 1 . . C
H50A 0.27417 0.342374 -0.185547 0.922 Uiso calc 1 . . H
H50B 0.185594 0.467618 -0.165071 0.922 Uiso calc 1 . . H
C60 0.320(6) 0.495(5) -0.092(4) 0.058(14) Uiso d 1 . . C
H60A 0.322404 0.533571 -0.038964 0.069 Uiso calc 1 . . H
H60B 0.267897 0.54765 -0.125072 0.069 Uiso calc 1 . . H
C61 0.472(6) 0.422(5) -0.157(4) 0.054(12) Uiso d 1 . . C
C62 0.592(9) 0.377(7) -0.114(6) 0.10(2) Uiso d 1 . . C
H62 0.584252 0.372244 -0.051601 0.121 Uiso calc 1 . . H
C63 0.702(8) 0.348(6) -0.184(5) 0.083(17) Uiso d 1 . . C
H63 0.773642 0.351973 -0.164516 0.1 Uiso calc 1 . . H
C64 0.749(9) 0.318(6) -0.267(5) 0.096(19) Uiso d 1 . . C
H64 0.843236 0.287469 -0.298006 0.115 Uiso calc 1 . . H
C65 0.644(8) 0.336(6) -0.313(5) 0.089(18) Uiso d 1 . . C
H65 0.666176 0.304809 -0.372422 0.107 Uiso calc 1 . . H
C66 0.514(7) 0.398(5) -0.264(4) 0.070(15) Uiso d 1 . . C
H66 0.448909 0.426347 -0.294436 0.085 Uiso calc 1 . . H
C71 -0.010(18) 0.174(13) 0.437(7) 0.31(9) Uiso d 1 . . C
H71A -0.016945 0.123877 0.485473 0.37 Uiso calc 1 . . H
H71B -0.082031 0.24522 0.460453 0.37 Uiso calc 1 . . H
C72 -0.022(7) 0.128(5) 0.352(5) 0.066(16) Uiso d 1 . . C
N1 0.415(6) 0.181(4) 0.171(3) 0.075(15) Uiso d 1 . . N
N1G 0.149(4) -0.096(3) -0.154(3) 0.049(10) Uiso d 1 . . N
H1G1 0.158709 -0.133135 -0.107592 0.059 Uiso calc 1 . . H
H1G2 0.15205 -0.129205 -0.203488 0.059 Uiso calc 1 . . H
N2G 0.094(5) 0.075(4) -0.202(4) 0.069(14) Uiso d 1 . . N
H2G1 0.066716 0.144773 -0.189146 0.082 Uiso calc 1 . . H
H2G2 0.095493 0.049318 -0.254406 0.082 Uiso calc 1 . . H
N3G 0.126(7) 0.054(6) -0.064(5) 0.11(2) Uiso d 1 . . N
H3G1 0.098704 0.124271 -0.050753 0.137 Uiso calc 1 . . H
H3G2 0.151035 0.00895 -0.025861 0.137 Uiso calc 1 . . H
N4 0.334(6) 0.007(4) 0.264(4) 0.072(15) Uiso d 1 . . N
N7 0.106(13) 0.183(5) 0.413(9) 0.29(7) Uiso d 1 . . N
N10 0.219(5) 0.376(6) 0.322(4) 0.16(3) Uiso d 1 . . N
N50 0.267(5) 0.407(4) -0.065(3) 0.055(11) Uiso d 1 . . N
O1 -0.017(4) 0.264(3) 0.162(2) 0.047(8) Uiso d 1 . . O
O1W -0.210(6) 0.249(5) 0.020(4) 0.106(17) Uiso d 1 . . O
O2W -0.294(10) 0.324(7) 0.292(5) 0.22(4) Uiso d 1 . . O
O3W 0.232(10) 0.269(8) -0.363(7) 0.23(4) Uiso d 1 . . O
O11 -0.046(4) 0.362(3) 0.315(3) 0.066(11) Uiso d 1 . . O
O12 -0.134(7) 0.516(5) 0.391(4) 0.12(2) Uiso d 1 . . O
O30 0.208(4) 0.336(3) 0.124(2) 0.059(10) Uiso d 1 . . O
H30 0.136343 0.4015 0.12576 0.07 Uiso calc 1 . . H
O41 0.235(5) 0.078(4) 0.097(3) 0.091(15) Uiso d 1 . . O
O42 0.258(5) -0.053(4) 0.032(3) 0.089(14) Uiso d 1 . . O
O51 0.034(4) 0.302(3) -0.035(3) 0.060(10) Uiso d 1 . . O
O52 -0.094(6) 0.490(5) -0.078(4) 0.110(17) Uiso d 1 . . O
O53 0.049(5) 0.301(4) -0.203(3) 0.095(15) Uiso d 1 . . O
O71 0.031(4) 0.107(3) 0.287(3) 0.059(10) Uiso d 1 . . O
O72 -0.118(6) 0.053(5) 0.389(4) 0.116(19) Uiso d 1 . . O
P51 0.039(2) 0.3634(15) -0.1118(14) 0.090(7) Uani d 1 . . P
LU1 0.1477(4) 0.2148(2) 0.2341(2) 0.0690(11) Uani d 1 . . Lu
H11 -0.23(4) 0.195(18) 0.05(3) 0.083 Uiso d 1 . . H
H12 -0.24(4) 0.310(18) 0.00(2) 0.083 Uiso d 1 . . H
H21 -0.35(3) 0.30(3) 0.337(17) 0.083 Uiso d 1 . . H
H22 -0.22(3) 0.34(2) 0.27(2) 0.083 Uiso d 1 . . H
H31 0.20(3) 0.21(2) -0.35(3) 0.083 Uiso d 1 . . H
H32 0.29(2) 0.31(2) -0.37(3) 0.083 Uiso d 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1G N3G . 1.41(7) ?
C1G N2G . 1.17(7) ?
C1G N1G . 1.36(7) ?
C2 N1 . 1.37(10) ?
C2 C3 . 1.501(10) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 N4 . 1.20(9) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C5 C6 . 1.501(10) ?
C5 N4 . 1.504(10) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C6 N7 . 1.498(10) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C8 C9 . 1.497(10) ?
C8 N7 . 1.500(10) ?
C8 H8A . 0.97 ?
C8 H8B . 0.97 ?
C9 N10 . 1.499(10) ?
C9 H9A . 0.97 ?
C9 H9B . 0.97 ?
C11 N10 . 1.502(10) ?
C11 C12 . 1.504(7) ?
C11 H11A . 0.97 ?
C11 H11B . 0.97 ?
C12 N1 . 1.502(10) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 N10 . 1.43(8) ?
C13 C14 . 1.60(11) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 O12 . 1.16(11) ?
C14 O11 . 1.27(10) ?
C31 C32 . 1.32(9) ?
C31 N1 . 1.502(10) ?
C31 H31A . 0.97 ?
C31 H31B . 0.97 ?
C32 O30 . 1.51(8) ?
C32 C33 . 1.44(9) ?
C32 H32A . 0.98 ?
C33 N50 . 1.43(8) ?
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
C41 N4 . 1.54(7) ?
C41 C42 . 1.21(10) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 O42 . 1.66(10) ?
C42 O41 . 1.34(10) ?
C50 N50 . 1.501(11) ?
C50 P51 . 1.9(2) ?
C50 H50A . 0.97 ?
C50 H50B . 0.97 ?
C60 N50 . 1.44(6) ?
C60 C61 . 1.61(8) ?
C60 H60A . 0.97 ?
C60 H60B . 0.97 ?
C61 C62 . 1.58(9) ?
C61 C66 . 1.57(8) ?
C62 C63 . 1.28(9) ?
C62 H62 . 0.93 ?
C63 C64 . 1.23(9) ?
C63 H63 . 0.93 ?
C64 C65 . 1.48(9) ?
C64 H64 . 0.93 ?
C65 C66 . 1.33(9) ?
C65 H65 . 0.93 ?
C66 H66 . 0.93 ?
C71 C72 . 1.501(12) ?
C71 N7 . 1.25(18) ?
C71 H71A . 0.97 ?
C71 H71B . 0.97 ?
C72 O71 . 0.98(6) ?
C72 O72 . 1.65(7) ?
C72 LU1 . 2.68(6) ?
N1 LU1 . 2.65(6) ?
N1G H1G1 . 0.86 ?
N1G H1G2 . 0.86 ?
N2G H2G1 . 0.86 ?
N2G H2G2 . 0.86 ?
N3G H3G1 . 0.86 ?
N3G H3G2 . 0.86 ?
N4 LU1 . 2.89(6) ?
N7 LU1 . 2.68(13) ?
N10 LU1 . 2.94(8) ?
O1 LU1 . 2.29(4) ?
O1W H11 . 0.89(8) ?
O1W H12 . 0.88(5) ?
O2W H21 . 0.87(9) ?
O2W H22 . 0.86(10) ?
O3W H31 . 0.90(12) ?
O11 LU1 . 2.31(4) ?
O30 LU1 . 2.37(4) ?
O30 H30 . 0.93 ?
O41 LU1 . 2.49(5) ?
O51 P51 . 1.40(4) ?
O52 P51 . 1.73(6) ?
O53 P51 . 1.59(5) ?
O71 LU1 . 2.18(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3G C1G N2G 120(6) . . ?
N3G C1G N1G 113(6) . . ?
N2G C1G N1G 126(6) . . ?
N1 C2 C3 74(7) . . ?
N1 C2 H2A 116.5 . . ?
C3 C2 H2A 116.6 . . ?
N1 C2 H2B 115.9 . . ?
C3 C2 H2B 115.6 . . ?
H2A C2 H2B 113.1 . . ?
C2 C3 N4 149(10) . . ?
C2 C3 H3A 99.9 . . ?
N4 C3 H3A 99.9 . . ?
C2 C3 H3B 99 . . ?
N4 C3 H3B 98.9 . . ?
H3A C3 H3B 104.1 . . ?
C6 C5 N4 106(5) . . ?
C6 C5 H5A 110.1 . . ?
N4 C5 H5A 110.2 . . ?
C6 C5 H5B 111.1 . . ?
N4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6 N7 116(7) . . ?
C5 C6 H6A 108.4 . . ?
N7 C6 H6A 109 . . ?
C5 C6 H6B 108 . . ?
N7 C6 H6B 108 . . ?
H6A C6 H6B 107.5 . . ?
C9 C8 N7 109(8) . . ?
C9 C8 H8A 109.8 . . ?
N7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.9 . . ?
N7 C8 H8B 110 . . ?
H8A C8 H8B 108.2 . . ?
N10 C9 C8 118(5) . . ?
N10 C9 H9A 107.1 . . ?
C8 C9 H9A 107.9 . . ?
N10 C9 H9B 108 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
N10 C11 C12 129(5) . . ?
N10 C11 H11A 104.3 . . ?
C12 C11 H11A 105.3 . . ?
N10 C11 H11B 105.1 . . ?
C12 C11 H11B 105.4 . . ?
H11A C11 H11B 106 . . ?
N1 C12 C11 106(4) . . ?
N1 C12 H12A 110.8 . . ?
C11 C12 H12A 110.2 . . ?
N1 C12 H12B 110.6 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N10 C13 C14 116(7) . . ?
N10 C13 H13A 108.4 . . ?
C14 C13 H13A 108.5 . . ?
N10 C13 H13B 107.7 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.6 . . ?
O12 C14 O11 118(10) . . ?
O12 C14 C13 104(9) . . ?
O11 C14 C13 112(8) . . ?
C32 C31 N1 140(7) . . ?
C32 C31 H31A 102.1 . . ?
N1 C31 H31A 102 . . ?
C32 C31 H31B 102.1 . . ?
N1 C31 H31B 102.1 . . ?
H31A C31 H31B 104.8 . . ?
O30 C32 C33 101(6) . . ?
O30 C32 C31 89(6) . . ?
C33 C32 C31 109(7) . . ?
O30 C32 H32A 117.7 . . ?
C33 C32 H32A 117.7 . . ?
C31 C32 H32A 117.9 . . ?
C32 C33 N50 107(6) . . ?
C32 C33 H33A 110.2 . . ?
N50 C33 H33A 110.4 . . ?
C32 C33 H33B 110.3 . . ?
N50 C33 H33B 110.2 . . ?
H33A C33 H33B 108.6 . . ?
N4 C41 C42 121(7) . . ?
N4 C41 H41A 107 . . ?
C42 C41 H41A 107.5 . . ?
N4 C41 H41B 106.9 . . ?
C42 C41 H41B 106.9 . . ?
H41A C41 H41B 106.8 . . ?
O42 C42 O41 77(6) . . ?
O42 C42 C41 140(8) . . ?
O41 C42 C41 138(9) . . ?
N50 C50 P51 123(10) . . ?
N50 C50 H50A 106.7 . . ?
P51 C50 H50A 106.6 . . ?
N50 C50 H50B 106.6 . . ?
P51 C50 H50B 106.3 . . ?
H50A C50 H50B 106.4 . . ?
N50 C60 C61 98(4) . . ?
N50 C60 H60A 111.9 . . ?
C61 C60 H60A 111.9 . . ?
N50 C60 H60B 112.4 . . ?
C61 C60 H60B 112.2 . . ?
H60A C60 H60B 109.7 . . ?
C62 C61 C66 116(6) . . ?
C62 C61 C60 119(5) . . ?
C66 C61 C60 125(5) . . ?
C61 C62 C63 104(7) . . ?
C61 C62 H62 128 . . ?
C63 C62 H62 128.2 . . ?
C62 C63 C64 144(9) . . ?
C62 C63 H63 108 . . ?
C64 C63 H63 108 . . ?
C63 C64 C65 114(9) . . ?
C63 C64 H64 122.9 . . ?
C65 C64 H64 122.7 . . ?
C66 C65 C64 117(7) . . ?
C66 C65 H65 121.6 . . ?
C64 C65 H65 121.6 . . ?
C65 C66 C61 120(7) . . ?
C65 C66 H66 120 . . ?
C61 C66 H66 120 . . ?
C72 C71 N7 105(10) . . ?
C72 C71 H71A 111.9 . . ?
N7 C71 H71A 112.9 . . ?
C72 C71 H71B 109 . . ?
N7 C71 H71B 108.7 . . ?
H71A C71 H71B 108.9 . . ?
O71 C72 O72 110(6) . . ?
O71 C72 C71 140(10) . . ?
O72 C72 C71 105(8) . . ?
O71 C72 LU1 50(4) . . ?
O72 C72 LU1 159(4) . . ?
C71 C72 LU1 95(7) . . ?
C2 N1 C12 95(5) . . ?
C2 N1 C31 112(6) . . ?
C12 N1 C31 119(5) . . ?
C2 N1 LU1 125(5) . . ?
C12 N1 LU1 118(3) . . ?
C31 N1 LU1 90(4) . . ?
C1G N1G H1G1 119.9 . . ?
C1G N1G H1G2 120.1 . . ?
H1G1 N1G H1G2 120 . . ?
C1G N2G H2G1 120 . . ?
C1G N2G H2G2 120 . . ?
H2G1 N2G H2G2 120 . . ?
C1G N3G H3G1 120.3 . . ?
C1G N3G H3G2 119.7 . . ?
H3G1 N3G H3G2 120 . . ?
C5 N4 C41 99(4) . . ?
C5 N4 C3 152(8) . . ?
C41 N4 C3 106(7) . . ?
C5 N4 LU1 98(5) . . ?
C41 N4 LU1 95(4) . . ?
C3 N4 LU1 67(6) . . ?
C6 N7 C8 114(7) . . ?
C6 N7 C71 103(10) . . ?
C8 N7 C71 118(10) . . ?
C6 N7 LU1 110(7) . . ?
C8 N7 LU1 108(7) . . ?
C71 N7 LU1 102(7) . . ?
C13 N10 C11 140(5) . . ?
C13 N10 C9 121(5) . . ?
C11 N10 C9 95(4) . . ?
C13 N10 LU1 95(4) . . ?
C11 N10 LU1 99(4) . . ?
C9 N10 LU1 91(4) . . ?
C60 N50 C50 104(10) . . ?
C60 N50 C33 134(6) . . ?
C50 N50 C33 111(10) . . ?
H11 O1W H12 149(10) . . ?
H21 O2W H22 152(10) . . ?
C14 O11 LU1 124(6) . . ?
C32 O30 LU1 130(4) . . ?
C32 O30 H30 114.9 . . ?
LU1 O30 H30 114.8 . . ?
C42 O41 LU1 108(5) . . ?
C72 O71 LU1 110(4) . . ?
O52 P51 O53 115(3) . . ?
O52 P51 O51 108(3) . . ?
O53 P51 O51 115(3) . . ?
O52 P51 C50 105(10) . . ?
O53 P51 C50 107(6) . . ?
O51 P51 C50 106(8) . . ?
O41 LU1 O11 141.1(16) . . ?
O41 LU1 O71 79.5(15) . . ?
O11 LU1 O71 88.1(14) . . ?
O41 LU1 O30 84.6(14) . . ?
O11 LU1 O30 88.6(14) . . ?
O71 LU1 O30 150.0(14) . . ?
O41 LU1 N4 69.3(16) . . ?
O11 LU1 N4 140.4(15) . . ?
O71 LU1 N4 71.3(16) . . ?
O30 LU1 N4 125.8(15) . . ?
O41 LU1 O1 73.7(15) . . ?
O11 LU1 O1 67.7(13) . . ?
O71 LU1 O1 77.2(13) . . ?
O30 LU1 O1 74.0(12) . . ?
N4 LU1 O1 134.7(13) . . ?
O41 LU1 N1 76.4(15) . . ?
O11 LU1 N1 134.1(14) . . ?
O71 LU1 N1 133.0(16) . . ?
O30 LU1 N1 65.6(15) . . ?
N4 LU1 N1 62.6(15) . . ?
O1 LU1 N1 131.3(13) . . ?
O41 LU1 N7 129.8(18) . . ?
O11 LU1 N7 74(2) . . ?
O71 LU1 N7 65(2) . . ?
O30 LU1 N7 142(2) . . ?
N4 LU1 N7 67(2) . . ?
O1 LU1 N7 126(3) . . ?
N1 LU1 N7 103(3) . . ?
O41 LU1 N10 142.6(15) . . ?
O11 LU1 N10 68.0(14) . . ?
O71 LU1 N10 133.9(14) . . ?
O30 LU1 N10 71.1(12) . . ?
N4 LU1 N10 102.2(14) . . ?
O1 LU1 N10 123.1(12) . . ?
N1 LU1 N10 67.9(13) . . ?
N7 LU1 N10 71(2) . . ?
O41 LU1 C72 99.4(17) . . ?
O11 LU1 C72 73.5(17) . . ?
O71 LU1 C72 20.0(14) . . ?
O30 LU1 C72 156.2(17) . . ?
N4 LU1 C72 76.8(18) . . ?
O1 LU1 C72 84.6(16) . . ?
N1 LU1 C72 138.2(19) . . ?
N7 LU1 C72 48(3) . . ?
N10 LU1 C72 114.4(16) . . ?

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
N1 C2 C3 N4 16E1(2) . . . . ?
N4 C5 C6 N7 73(11) . . . . ?
N7 C8 C9 N10 84(8) . . . . ?
N10 C11 C12 N1 56(7) . . . . ?
N10 C13 C14 O12 170(8) . . . . ?
N10 C13 C14 O11 -61(11) . . . . ?
N1 C31 C32 O30 -54(12) . . . . ?
N1 C31 C32 C33 -156(9) . . . . ?
O30 C32 C33 N50 92(7) . . . . ?
C31 C32 C33 N50 -176(7) . . . . ?
N4 C41 C42 O42 -172(9) . . . . ?
N4 C41 C42 O41 -27(18) . . . . ?
N50 C60 C61 C62 -91(6) . . . . ?
N50 C60 C61 C66 93(6) . . . . ?
C66 C61 C62 C63 12(8) . . . . ?
C60 C61 C62 C63 -164(5) . . . . ?
C61 C62 C63 C64 -25(15) . . . . ?
C62 C63 C64 C65 15(17) . . . . ?
C63 C64 C65 C66 11(10) . . . . ?
C64 C65 C66 C61 -16(9) . . . . ?
C62 C61 C66 C65 4(8) . . . . ?
C60 C61 C66 C65 180(5) . . . . ?
N7 C71 C72 O71 -0E1(2) . . . . ?
N7 C71 C72 O72 148(10) . . . . ?
N7 C71 C72 LU1 -28(12) . . . . ?
C3 C2 N1 C12 106(6) . . . . ?
C3 C2 N1 C31 -130(7) . . . . ?
C3 C2 N1 LU1 -24(8) . . . . ?
C11 C12 N1 C2 -174(6) . . . . ?
C11 C12 N1 C31 68(7) . . . . ?
C11 C12 N1 LU1 -40(5) . . . . ?
C32 C31 N1 C2 -163(11) . . . . ?
C32 C31 N1 C12 -53(13) . . . . ?
C32 C31 N1 LU1 69(11) . . . . ?
C6 C5 N4 C41 -162(7) . . . . ?
C6 C5 N4 C3 -1E1(2) . . . . ?
C6 C5 N4 LU1 -66(8) . . . . ?
C42 C41 N4 C5 129(9) . . . . ?
C42 C41 N4 C3 -38(12) . . . . ?
C42 C41 N4 LU1 30(9) . . . . ?
C2 C3 N4 C5 151(17) . . . . ?
C2 C3 N4 C41 -6E1(2) . . . . ?
C2 C3 N4 LU1 -15E1(2) . . . . ?
C5 C6 N7 C8 -153(8) . . . . ?
C5 C6 N7 C71 78(10) . . . . ?
C5 C6 N7 LU1 -31(9) . . . . ?
C9 C8 N7 C6 83(12) . . . . ?
C9 C8 N7 C71 -156(11) . . . . ?
C9 C8 N7 LU1 -41(8) . . . . ?
C72 C71 N7 C6 -86(12) . . . . ?
C72 C71 N7 C8 147(9) . . . . ?
C72 C71 N7 LU1 28(11) . . . . ?
C14 C13 N10 C11 154(9) . . . . ?
C14 C13 N10 C9 -52(10) . . . . ?
C14 C13 N10 LU1 42(7) . . . . ?
C12 C11 N10 C13 -148(9) . . . . ?
C12 C11 N10 C9 54(7) . . . . ?
C12 C11 N10 LU1 -37(6) . . . . ?
C8 C9 N10 C13 33(10) . . . . ?
C8 C9 N10 C11 -163(5) . . . . ?
C8 C9 N10 LU1 -63(5) . . . . ?
C61 C60 N50 C50 -90(13) . . . . ?
C61 C60 N50 C33 49(8) . . . . ?
P51 C50 N50 C60 -144(19) . . . . ?
P51 C50 N50 C33 7E1(2) . . . . ?
C32 C33 N50 C60 57(10) . . . . ?
C32 C33 N50 C50 -166(13) . . . . ?
O12 C14 O11 LU1 161(7) . . . . ?
C13 C14 O11 LU1 40(11) . . . . ?
C33 C32 O30 LU1 107(6) . . . . ?
C31 C32 O30 LU1 -2(7) . . . . ?
O42 C42 O41 LU1 158(3) . . . . ?
C41 C42 O41 LU1 0(15) . . . . ?
O72 C72 O71 LU1 176(4) . . . . ?
C71 C72 O71 LU1 -35(16) . . . . ?
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
C2 H2B O41 0.97 2.66 3.0(2) 100.5 .
C6 H6B O72_$1 0.97 2.31 3.0(2) 123.7 2_556
C8 H8A O11 0.97 2.60 3.12(19) 113.9 .
C8 H8B O3W_$2 0.97 2.56 3.4(2) 147.8 1_556
C31 H31A O42_$3 0.97 2.69 3.27(11) 118.8 2_655
C31 H31B O41 0.97 2.61 3.02(8) 106.0 .
C33 H33A O51 0.97 2.66 3.31(13) 124.9 .
C71 H71B O11 0.97 2.14 2.71(16) 115.9 .
N1G H1G1 O1W_$4 0.86 1.97 2.80(15) 159.7 2
N1G H1G2 O71_$4 0.86 2.52 3.18(12) 134.6 2
N2G H2G1 O53 0.86 2.21 2.85(12) 130.0 .
N2G H2G2 O72_$4 0.86 2.49 3.34(18) 173.0 2
N3G H3G1 O51 0.86 2.21 2.99(11) 151.3 .
N3G H3G2 O42 0.86 1.64 2.49(13) 169.8 .
O30 H30 O52_$5 0.93 1.64 2.43(14) 140.9 2_565
O1W H11 O42_$4 0.83(8) 2.1(4) 2.80(10) 138(54) 2
O2W H22 O11 1.4(5) 1.9(2) 2.83(14) 113(30) .
O2W H22 O12 1.4(5) 2.4(4) 3.84(19) 171(24) .
O3W H32 O12_$5 1.2(4) 2.0(3) 2.93(19) 128(48) 2_565


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
