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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_ErWdma5_3H2O_dma
# Added during the CSD deposition process: Tuesday 28 May 2019 08:09 AM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1914734'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_2_ErWdma5_3H2O_dma  
;
PROBLEM: Atom C9              has ADP max/min Ratio .....        4.5 prolat
RESPONSE: Large ADP max/min Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT213_2_ErWdma5_3H2O_dma_2 
;
PROBLEM: Atom C17             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Large ADP max/min Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT213_2_ErWdma5_3H2O_dma_3 
;
PROBLEM: Atom C20             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Large ADP max/min Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma  
;
PROBLEM: Hirshfeld Test Diff for    O4       --C25      .       20.0 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_2 
;
PROBLEM: Hirshfeld Test Diff for    O6       --C17      .       13.6 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_3 
;
PROBLEM: Hirshfeld Test Diff for    O7       --C21      .        9.8 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_4 
;
PROBLEM: Hirshfeld Test Diff for    N9       --C11      .       15.0 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_5 
;
PROBLEM: Hirshfeld Test Diff for    N13      --C28      .       10.8 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_6 
;
PROBLEM: Hirshfeld Test Diff for    C9       --C10      .       16.6 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_2_ErWdma5_3H2O_dma_7 
;
PROBLEM: Hirshfeld Test Diff for    C21      --C22      .        7.7 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT412_2_ErWdma5_3H2O_dma  
;
PROBLEM: Short Intra XH3 .. XHn     H30A     ..H32B     .       1.71 Ang.
RESPONSE: This is artificial interaction between rotating methyl group of crystallisation dma and methyl group of coordinated dma. 
;

_audit_creation_date             2019-05-14T19:16:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Di(aqua)Pentakis(N,N-dimethylacetamide)erbium(III)octacyanidotungstate(V) N,N-dimethylacetamide and aqua solvated'
_chemical_formula_moiety         'C20 H49 Er N5 O7, C8 N8 W, C4 H9 N O, H2 O'
_chemical_formula_sum            'C32 H60 Er N14 O9 W'
_chemical_formula_weight         1136.04
_chemical_absolute_configuration 'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8904(2)
_cell_length_b                   22.5488(5)
_cell_length_c                   20.4885(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.634(7)
_cell_angle_gamma                90
_cell_volume                     4547.20(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    26015
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.48

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.073
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.0166
_exptl_absorpt_correction_T_max  0.1096
_shelx_estimated_absorpt_T_min   0.259
_shelx_estimated_absorpt_T_max   0.738

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      89.95
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.08
_diffrn_reflns_number            41500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             10326
_reflns_number_gt                8296
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+27.9536P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10326
_refine_ls_number_parameters     550
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.105
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.104
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.205

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.87 with sigma of 0.02
 O1-H1A = O1-H1B
 0.87 with sigma of 0.02
 O8-H8A = O8-H8B
 0.87 with sigma of 0.02
 H3A-H3B
 1.38 with sigma of 0.04
 H1A-H1B
 1.38 with sigma of 0.04
 H8A-H8B
 1.38 with sigma of 0.04
 Er1-H3A \\sim Er1-H3B
 with sigma of 0.02
 Er1-H1A \\sim Er1-H1B
 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C22(H22A,H22B,
 H22C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C15(H15A,H15B,H15C), C18(H18A,
 H18B,H18C), C31(H31A,H31B,H31C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C),
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,
 H28C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Er Er -0.2586 4.9576 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.00316(3) 0.48158(2) 0.25998(2) 0.01097(7) Uani 1 1 d . . . . .
Er1 Er 0.55585(3) 0.32754(2) 0.46442(2) 0.01179(8) Uani 1 1 d D . . . .
O1 O 0.7035(5) 0.4066(2) 0.4927(2) 0.0181(11) Uani 1 1 d D . . . .
H1A H 0.742(6) 0.413(3) 0.5314(13) 0.027 Uiso 1 1 d DR . . . .
H1B H 0.746(6) 0.426(3) 0.4648(16) 0.027 Uiso 1 1 d DR . . . .
O2 O 0.5102(5) 0.4009(2) 0.3899(2) 0.0179(10) Uani 1 1 d . . . . .
O4 O 0.5200(5) 0.2311(2) 0.4906(3) 0.0222(12) Uani 1 1 d . . . . .
O3 O 0.3754(5) 0.2937(2) 0.3927(3) 0.0198(11) Uani 1 1 d D . . . .
H3A H 0.319(5) 0.3180(16) 0.371(3) 0.03 Uiso 1 1 d DR . . . .
H3B H 0.337(5) 0.2602(16) 0.397(3) 0.03 Uiso 1 1 d DR . . . .
O6 O 0.7011(5) 0.2946(2) 0.3983(3) 0.0233(12) Uani 1 1 d . . . . .
O5 O 0.6816(6) 0.3100(2) 0.5620(3) 0.0283(13) Uani 1 1 d . . . . .
O7 O 0.3919(5) 0.3606(2) 0.5212(2) 0.0229(11) Uani 1 1 d . . . . .
N1 N 0.1922(6) 0.3752(3) 0.3336(3) 0.0170(13) Uani 1 1 d . . . . .
N3 N 0.1873(6) 0.5510(3) 0.3811(3) 0.0156(12) Uani 1 1 d . . . . .
C8 C -0.1187(7) 0.4027(3) 0.2377(3) 0.0165(15) Uani 1 1 d . . . . .
N8 N -0.1817(6) 0.3609(3) 0.2252(3) 0.0219(13) Uani 1 1 d . . . . .
C6 C -0.1165(7) 0.4964(3) 0.1677(4) 0.0183(15) Uani 1 1 d . . . . .
C3 C 0.1260(7) 0.5267(3) 0.3385(3) 0.0145(14) Uani 1 1 d . . . . .
C7 C 0.1216(7) 0.4404(3) 0.1903(3) 0.0145(14) Uani 1 1 d . . . . .
N6 N -0.1815(7) 0.5038(3) 0.1183(3) 0.0271(15) Uani 1 1 d . . . . .
C4 C -0.1287(8) 0.5561(3) 0.2761(4) 0.0215(16) Uani 1 1 d . . . . .
N2 N -0.1480(6) 0.4513(3) 0.3946(3) 0.0211(14) Uani 1 1 d . . . . .
N4 N -0.2006(6) 0.5952(3) 0.2828(4) 0.0299(16) Uani 1 1 d . . . . .
N7 N 0.1864(6) 0.4169(3) 0.1529(3) 0.0264(15) Uani 1 1 d . . . . .
C2 C -0.0972(7) 0.4613(3) 0.3471(4) 0.0165(15) Uani 1 1 d . . . . .
C1 C 0.1273(6) 0.4125(3) 0.3090(3) 0.0124(13) Uani 1 1 d . . . . .
N5 N 0.1649(7) 0.5912(3) 0.1922(3) 0.0268(15) Uani 1 1 d . . . . .
C5 C 0.1088(7) 0.5540(3) 0.2157(4) 0.0197(16) Uani 1 1 d . . . . .
N10 N 0.7070(7) 0.2780(3) 0.6651(4) 0.0376(18) Uani 1 1 d . . . . .
N9 N 0.5090(7) 0.4767(5) 0.3200(5) 0.064(3) Uani 1 1 d . . . . .
C26 C 0.5893(8) 0.1511(4) 0.4170(4) 0.0288(19) Uani 1 1 d . . . . .
H26A H 0.5206 0.1457 0.3796 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.6389 0.1139 0.4258 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.653 0.1823 0.4067 0.043 Uiso 1 1 calc GR . . . .
C12 C 0.4980(8) 0.5064(4) 0.2571(4) 0.0307(19) Uani 1 1 d . . . . .
H12A H 0.5608 0.4881 0.2289 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.5212 0.5485 0.2635 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.4048 0.5029 0.2364 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.7251(9) 0.2721(4) 0.6036(4) 0.035(2) Uani 1 1 d . . . . .
N12 N 0.1835(7) 0.3525(4) 0.5525(4) 0.044(2) Uani 1 1 d . . . . .
N13 N 0.4731(9) 0.1404(5) 0.5115(5) 0.065(3) Uani 1 1 d . . . . .
C27 C 0.4143(8) 0.1616(4) 0.5735(4) 0.032(2) Uani 1 1 d . . . . .
H27A H 0.4697 0.1942 0.5932 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.4145 0.1287 0.6049 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.3209 0.1753 0.5624 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.2241(9) 0.4373(3) 0.4858(4) 0.0268(18) Uani 1 1 d . . . . .
H22A H 0.2018 0.4678 0.517 0.04 Uiso 1 1 calc GR . . . .
H22B H 0.1444 0.4295 0.4547 0.04 Uiso 1 1 calc GR . . . .
H22C H 0.2993 0.4511 0.4619 0.04 Uiso 1 1 calc GR . . . .
N11 N 0.7876(8) 0.2472(3) 0.3172(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.8069(12) 0.2763(4) 0.3688(5) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.4882(8) 0.3841(4) 0.2708(4) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.5697 0.3874 0.2474 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.4085 0.3964 0.2418 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.4768 0.3429 0.2844 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.8650(8) 0.0480(4) 0.5206(4) 0.0286(18) Uani 1 1 d . . . . .
H32A H 0.9009 0.011 0.5404 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.827 0.0405 0.4754 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.7937 0.0635 0.5459 0.043 Uiso 1 1 calc GR . . . .
N14 N 0.9719(7) 0.0904(3) 0.5207(5) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.6335(9) 0.3329(3) 0.6840(4) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.674 0.3678 0.6651 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.6413 0.3366 0.7319 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.5374 0.3301 0.6673 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.5045(8) 0.4272(5) 0.3360(6) 0.058(4) Uani 1 1 d . . . . .
C18 C 0.9502(8) 0.2892(4) 0.4041(4) 0.0322(19) Uani 1 1 d . . . . .
H18A H 0.9416 0.3148 0.4421 0.048 Uiso 1 1 calc GR . . . .
H18B H 1.006 0.309 0.3737 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.9935 0.2518 0.4189 0.048 Uiso 1 1 calc GR . . . .
C31 C 1.0479(9) 0.1040(4) 0.5912(4) 0.035(2) Uani 1 1 d . . . . .
H31A H 0.982 0.1036 0.6239 0.053 Uiso 1 1 calc GR . . . .
H31B H 1.0911 0.1431 0.5908 0.053 Uiso 1 1 calc GR . . . .
H31C H 1.1173 0.0737 0.6023 0.053 Uiso 1 1 calc GR . . . .
C19 C 0.6548(8) 0.2397(4) 0.2827(4) 0.0302(19) Uani 1 1 d . . . . .
H19A H 0.5854 0.2486 0.3122 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.6442 0.1987 0.2672 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.6446 0.2667 0.2451 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.9544(8) 0.1005(4) 0.4070(4) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.9032 0.0634 0.4081 0.049 Uiso 1 1 calc GR . . . .
H30B H 1.0253 0.0963 0.3771 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.8927 0.1327 0.3916 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.8049(9) 0.2187(4) 0.5839(5) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.8117 0.2197 0.5365 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.7584 0.1823 0.5952 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.8962 0.2196 0.6073 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.5231(10) 0.1683(8) 0.4746(5) 0.084(6) Uani 1 1 d . . . . .
C21 C 0.2665(10) 0.3798(4) 0.5232(4) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.2269(10) 0.2979(4) 0.5899(5) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.1754 0.2638 0.5711 0.066 Uiso 1 1 calc GR . . . .
H23B H 0.2097 0.3028 0.6359 0.066 Uiso 1 1 calc GR . . . .
H23C H 0.3242 0.2912 0.5873 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.0454(8) 0.3753(5) 0.5599(5) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.0411 0.3893 0.6049 0.071 Uiso 1 1 calc GR . . . .
H24B H -0.0212 0.3435 0.5503 0.071 Uiso 1 1 calc GR . . . .
H24C H 0.0248 0.4082 0.5293 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.4580(8) 0.0744(3) 0.4956(4) 0.031(2) Uani 1 1 d . . . . .
H28A H 0.5082 0.0512 0.5304 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.4945 0.0663 0.4537 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.3617 0.0635 0.4924 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.5316(9) 0.5178(4) 0.3833(5) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.6143 0.5414 0.3814 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.541 0.4929 0.4228 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.4535 0.5443 0.3849 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.7546(11) 0.2373(4) 0.7168(5) 0.047(3) Uani 1 1 d . . . . .
H16A H 0.7923 0.2019 0.6976 0.071 Uiso 1 1 calc GR . . . .
H16B H 0.6786 0.2258 0.7414 0.071 Uiso 1 1 calc GR . . . .
H16C H 0.8251 0.2565 0.7465 0.071 Uiso 1 1 calc GR . . . .
C29 C 1.0186(11) 0.1146(4) 0.4744(6) 0.049(3) Uani 1 1 d . . . . .
C20 C 0.9093(10) 0.2270(4) 0.2822(5) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.9217 0.2542 0.246 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.8929 0.1868 0.265 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.9912 0.2271 0.3133 0.077 Uiso 1 1 calc GR . . . .
O8 O 0.2375(5) 0.1913(2) 0.3778(3) 0.0226(12) Uani 1 1 d D . . . .
H8A H 0.262(8) 0.162(2) 0.354(3) 0.034 Uiso 1 1 d DR . . . .
H8B H 0.188(7) 0.176(3) 0.406(3) 0.034 Uiso 1 1 d DR . . . .
O9 O 1.1161(6) 0.1552(3) 0.4839(3) 0.0443(17) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C8 2.173(7) . ?
W1 C6 2.156(8) . ?
W1 C3 2.172(7) . ?
W1 C7 2.146(7) . ?
W1 C4 2.172(8) . ?
W1 C2 2.174(7) . ?
W1 C1 2.168(7) . ?
W1 C5 2.183(7) . ?
Er1 O1 2.340(5) . ?
Er1 O2 2.267(5) . ?
Er1 O4 2.275(5) . ?
Er1 O3 2.327(5) . ?
Er1 O6 2.198(5) . ?
Er1 O5 2.284(5) . ?
Er1 O7 2.215(5) . ?
O2 C9 1.250(11) . ?
O4 C25 1.456(18) . ?
O6 C17 1.324(13) . ?
O5 C13 1.252(10) . ?
O7 C21 1.319(11) . ?
N1 C1 1.144(8) . ?
N3 C3 1.151(8) . ?
C8 N8 1.145(9) . ?
C6 N6 1.157(9) . ?
C7 N7 1.171(9) . ?
C4 N4 1.149(9) . ?
N2 C2 1.160(9) . ?
N5 C5 1.138(9) . ?
N10 C13 1.298(11) . ?
N10 C15 1.505(11) . ?
N10 C16 1.445(10) . ?
N9 C12 1.447(10) . ?
N9 C9 1.166(12) . ?
N9 C11 1.592(13) . ?
C26 C25 1.458(13) . ?
C13 C14 1.515(12) . ?
N12 C21 1.228(11) . ?
N12 C23 1.492(12) . ?
N12 C24 1.481(10) . ?
N13 C27 1.524(12) . ?
N13 C25 1.134(15) . ?
N13 C28 1.527(13) . ?
C22 C21 1.544(12) . ?
N11 C17 1.243(12) . ?
N11 C19 1.439(11) . ?
N11 C20 1.529(11) . ?
C17 C18 1.555(13) . ?
C10 C9 1.646(15) . ?
C32 N14 1.425(10) . ?
N14 C31 1.591(12) . ?
N14 C29 1.223(12) . ?
C30 C29 1.497(13) . ?
C29 O9 1.330(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 W1 C2 73.2(3) . . ?
C8 W1 C5 143.5(3) . . ?
C6 W1 C8 72.4(3) . . ?
C6 W1 C3 142.7(3) . . ?
C6 W1 C4 74.2(3) . . ?
C6 W1 C2 119.8(3) . . ?
C6 W1 C1 139.0(2) . . ?
C6 W1 C5 76.3(3) . . ?
C3 W1 C8 143.0(3) . . ?
C3 W1 C4 80.0(3) . . ?
C3 W1 C2 76.0(2) . . ?
C3 W1 C5 72.6(3) . . ?
C7 W1 C8 80.4(3) . . ?
C7 W1 C6 76.8(3) . . ?
C7 W1 C3 113.2(2) . . ?
C7 W1 C4 144.2(3) . . ?
C7 W1 C2 141.1(3) . . ?
C7 W1 C1 71.1(2) . . ?
C7 W1 C5 74.5(3) . . ?
C4 W1 C8 109.7(3) . . ?
C4 W1 C2 73.1(3) . . ?
C4 W1 C5 78.7(3) . . ?
C2 W1 C5 140.7(3) . . ?
C1 W1 C8 77.7(2) . . ?
C1 W1 C3 75.2(2) . . ?
C1 W1 C4 143.8(3) . . ?
C1 W1 C2 75.6(2) . . ?
C1 W1 C5 117.2(2) . . ?
O2 Er1 O1 71.90(17) . . ?
O2 Er1 O4 146.21(18) . . ?
O2 Er1 O3 73.99(16) . . ?
O2 Er1 O5 140.52(17) . . ?
O4 Er1 O1 140.97(18) . . ?
O4 Er1 O3 73.03(17) . . ?
O4 Er1 O5 73.24(18) . . ?
O3 Er1 O1 145.85(17) . . ?
O6 Er1 O1 88.90(18) . . ?
O6 Er1 O2 86.03(18) . . ?
O6 Er1 O4 87.06(19) . . ?
O6 Er1 O3 90.40(19) . . ?
O6 Er1 O5 98.5(2) . . ?
O6 Er1 O7 173.46(19) . . ?
O5 Er1 O1 69.03(17) . . ?
O5 Er1 O3 144.53(18) . . ?
O7 Er1 O1 94.87(18) . . ?
O7 Er1 O2 90.05(18) . . ?
O7 Er1 O4 93.33(19) . . ?
O7 Er1 O3 83.48(18) . . ?
O7 Er1 O5 87.8(2) . . ?
C9 O2 Er1 158.5(7) . . ?
C25 O4 Er1 150.4(6) . . ?
C17 O6 Er1 168.4(6) . . ?
C13 O5 Er1 146.6(5) . . ?
C21 O7 Er1 150.0(5) . . ?
N8 C8 W1 179.0(6) . . ?
N6 C6 W1 179.2(7) . . ?
N3 C3 W1 177.7(6) . . ?
N7 C7 W1 178.7(6) . . ?
N4 C4 W1 177.9(7) . . ?
N2 C2 W1 178.2(6) . . ?
N1 C1 W1 178.4(6) . . ?
N5 C5 W1 179.0(7) . . ?
C13 N10 C15 116.7(7) . . ?
C13 N10 C16 125.5(8) . . ?
C16 N10 C15 117.8(7) . . ?
C12 N9 C11 116.7(9) . . ?
C9 N9 C12 133.8(13) . . ?
C9 N9 C11 109.5(10) . . ?
O5 C13 N10 121.3(9) . . ?
O5 C13 C14 120.9(8) . . ?
N10 C13 C14 117.7(8) . . ?
C21 N12 C23 119.5(9) . . ?
C21 N12 C24 122.9(10) . . ?
C24 N12 C23 117.1(8) . . ?
C27 N13 C28 116.5(8) . . ?
C25 N13 C27 127.6(13) . . ?
C25 N13 C28 115.9(13) . . ?
C17 N11 C19 122.4(9) . . ?
C17 N11 C20 119.6(10) . . ?
C19 N11 C20 117.1(8) . . ?
O6 C17 C18 117.1(8) . . ?
N11 C17 O6 119.3(10) . . ?
N11 C17 C18 123.5(11) . . ?
C32 N14 C31 114.5(8) . . ?
C29 N14 C32 129.4(10) . . ?
C29 N14 C31 115.9(8) . . ?
O2 C9 C10 115.4(9) . . ?
N9 C9 O2 134.6(14) . . ?
N9 C9 C10 110.0(10) . . ?
O4 C25 C26 117.5(11) . . ?
N13 C25 O4 111.6(11) . . ?
N13 C25 C26 130.9(17) . . ?
O7 C21 C22 118.1(8) . . ?
N12 C21 O7 121.8(10) . . ?
N12 C21 C22 120.1(10) . . ?
N14 C29 C30 117.5(10) . . ?
N14 C29 O9 121.2(11) . . ?
O9 C29 C30 121.1(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# END of CIF
_chemical_properties_physical    Moisture-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
####################################################################### 
# 
# 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_3_ErWdma5_6H2O
# Added during the CSD deposition process: Tuesday 28 May 2019 08:09 AM
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 1914736'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-05-28 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_3_ErWdma5_6H2O      
;
PROBLEM: Atom C24             has ADP max/min Ratio .....        4.6 prolat
RESPONSE: Large ADP max/min Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT213_3_ErWdma5_6H2O_2    
;
PROBLEM: Atom C11B            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Large ADP max/min Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT220_3_ErWdma5_6H2O      
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Large Ratio is results of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_3_ErWdma5_6H2O      
;
PROBLEM: Hirshfeld Test Diff for    N11      --C19      .       11.5 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT230_3_ErWdma5_6H2O_2    
;
PROBLEM: Hirshfeld Test Diff for    C17      --C18      .        7.4 s.u.
RESPONSE: Large value of s. u. is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT234_3_ErWdma5_6H2O      
;
PROBLEM: Large Hirshfeld Difference N12      --C23      .       0.29 Ang.
RESPONSE: Difference in angle is result of dynamic disorder on atoms of dma molecule coordinated to lanthanide centre.
;
_vrf_PLAT315_3_ErWdma5_6H2O      
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C31 Check
RESPONSE: Problem related to static disorder on delocalized crystallization dma molecule.
;
_vrf_PLAT315_3_ErWdma5_6H2O_2    
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       C25B Check
RESPONSE: Problem related to static disorder on delocalized crystallization dma molecule.
;
_vrf_PLAT413_3_ErWdma5_6H2O      
;
PROBLEM: Short Inter XH3 .. XHn     H24A     ..H26B     .       1.96 Ang.
RESPONSE: This is artificial interaction between rotating methyl group of crystallisation dma and methyl group of coordinated dma. 
;
_vrf_PLAT417_3_ErWdma5_6H2O      
;
PROBLEM: Short Inter D-H..H-D       H4B      ..H11G     .       2.07 Ang.
RESPONSE: This is artificial interaction between rotating crystallization and coordination  water molecules. 
;
_vrf_PLAT420_3_ErWdma5_6H2O      
;
PROBLEM: D-H Without Acceptor       O11B     --H11G     .     Please Check
RESPONSE: This result determined from electron density map.
;

_audit_creation_date             2019-05-08T16:00:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Tris(aqua)Tetrakis(N,N-dimethylacetamide)erbium(III)octacyanidotungstate(V) N,N-dimethylacetamide and aqua solvated'
_chemical_formula_moiety         'C28 H51.50 Er N13 O11 W'
_chemical_formula_sum            'C28 H51.50 Er N13 O11 W'
_chemical_formula_weight         1097.43
_chemical_absolute_configuration 'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6140(8)
_cell_length_b                   18.1609(12)
_cell_length_c                   25.5697(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.033(7)
_cell_angle_gamma                90
_cell_volume                     4420.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    20613
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.46

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear green'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.147
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             2162
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.554

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_number            42014
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.064
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             10110
_reflns_number_gt                7023
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10110
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.269
_refine_diff_density_min         -1.55
_refine_diff_density_rms         0.176

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(N10A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C13)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(N10B)=Sof(C6B)=FVAR(1)
 Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C11B)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9B)=Sof(N9B)=1-FVAR(2)
 Sof(N9A)=Sof(C9A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C11A)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
 Fixed Sof: O11A(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) N13(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) O10(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
 O11B(0.5) H11G(0.5) H11H(0.5) C32(0.66667) C30(0.33333) C31(0.5) O12(0.5)
 C25(0.5) C29(0.25) N14A(0.25) C25B(0.25) N14B(0.25)
4.a Fixed occupancy and ADP/Uiso:
 O1, O3, O4
4.b Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B), O11B(H11G,H11H)
4.c Rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O4(H4A,H4B)
4.d Idealised Me refined as rotating group:
 C15(H15D,H15E,H15F), C15(H15A,H15B,H15C), C14(H14D,H14E,H14F), C14(H14A,H14B,
 H14C), C16(H16D,H16E,H16F), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C), C12(H12D,H12E,H12F),
 C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C10B(H10A,H10B,H10C), C22(H22A,H22B,
 H22C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C11B(H11A,H11B,H11C),
 C11A(H11D,H11E,H11F), C10A(H10D,H10E,H10F), C26(H26A,H26B,H26C)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Er Er -0.2586 4.9576 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.16844(3) 0.19359(2) 0.11745(2) 0.02031(8) Uani 1 1 d . . . . .
Er1 Er 0.77671(3) 0.22003(2) 0.34226(2) 0.02362(9) Uani 1 1 d . . . . .
O5 O 0.7262(5) 0.2870(3) 0.40931(18) 0.0328(12) Uani 1 1 d . . . . .
O1 O 0.5804(5) 0.2909(2) 0.31011(19) 0.031 Uani 1 1 d . . . . .
H1A H 0.5647 0.2885 0.2753 0.046 Uiso 1 1 d GR . . . .
H1B H 0.5986 0.3379 0.3167 0.046 Uiso 1 1 d GR . . . .
O3 O 0.9355(5) 0.1303(2) 0.32043(19) 0.032 Uani 1 1 d . . . . .
H3A H 0.9974 0.1181 0.3488 0.048 Uiso 1 1 d GR . . . .
H3B H 0.9902 0.149 0.2981 0.048 Uiso 1 1 d GR . . . .
O2 O 0.7355(5) 0.2037(3) 0.25390(18) 0.0341(12) Uani 1 1 d . . . . .
O6 O 0.9275(5) 0.3060(3) 0.32684(19) 0.0371(12) Uani 1 1 d . . . . .
O7 O 0.6316(5) 0.1272(3) 0.3529(2) 0.0416(14) Uani 1 1 d . . . . .
O9 O 1.2594(5) 0.4357(3) 0.40417(18) 0.0330(12) Uani 1 1 d . . . . .
H9A H 1.2014 0.4726 0.3988 0.05 Uiso 1 1 d G . . . .
H9B H 1.249 0.4194 0.4353 0.05 Uiso 1 1 d G . . . .
O8 O 0.4835(5) 0.4142(2) 0.3499(2) 0.0363(12) Uani 1 1 d . . . . .
H8A H 0.4132 0.4239 0.3668 0.054 Uiso 1 1 d G . . . .
H8B H 0.5221 0.4551 0.3416 0.054 Uiso 1 1 d G . . . .
N2 N 0.0469(6) 0.1509(3) 0.2286(2) 0.0332(14) Uani 1 1 d . . . . .
O4 O 0.9167(6) 0.1828(3) 0.4196(2) 0.06 Uani 1 1 d . . . . .
H4A H 0.9131 0.2086 0.4493 0.09 Uiso 1 1 d GR . . . .
H4B H 1.005 0.1892 0.4135 0.09 Uiso 1 1 d GR . . . .
C2 C 0.0879(6) 0.1668(4) 0.1903(3) 0.0252(15) Uani 1 1 d . . . . .
C8 C 0.0870(7) 0.2968(4) 0.1423(3) 0.0311(17) Uani 1 1 d . . . . .
C3 C 0.2955(7) 0.0984(4) 0.1437(3) 0.0263(15) Uani 1 1 d . . . . .
N4 N -0.0597(6) 0.0565(3) 0.0967(2) 0.0317(14) Uani 1 1 d . . . . .
N7 N 0.3612(8) 0.3146(3) 0.0621(3) 0.0474(18) Uani 1 1 d . . . . .
N1 N 0.4081(6) 0.2570(3) 0.2133(2) 0.0331(14) Uani 1 1 d . . . . .
N3 N 0.3596(6) 0.0474(4) 0.1564(3) 0.0438(17) Uani 1 1 d . . . . .
C4 C 0.0192(7) 0.1042(4) 0.1019(3) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.2925(8) 0.2734(4) 0.0804(3) 0.0306(16) Uani 1 1 d . . . . .
N6 N -0.0715(7) 0.2525(4) 0.0219(3) 0.0499(19) Uani 1 1 d . . . . .
C6 C 0.0099(7) 0.2315(4) 0.0543(3) 0.0303(16) Uani 1 1 d . . . . .
C1 C 0.3277(7) 0.2344(4) 0.1795(3) 0.0261(16) Uani 1 1 d . . . . .
N8 N 0.0436(7) 0.3527(4) 0.1541(3) 0.0491(18) Uani 1 1 d . . . . .
C5 C 0.2243(7) 0.1422(4) 0.0466(3) 0.0313(17) Uani 1 1 d . . . . .
N5 N 0.2543(7) 0.1154(4) 0.0096(3) 0.0478(18) Uani 1 1 d . . . . .
C15 C 0.8381(8) 0.4104(4) 0.4436(3) 0.046(2) Uani 1 1 d . . . . .
H15D H 0.9042 0.4214 0.4743 0.068 Uiso 0.67(2) 1 calc GR . P A 2
H15E H 0.8188 0.4544 0.423 0.068 Uiso 0.67(2) 1 calc GR . P A 2
H15F H 0.8768 0.3737 0.4228 0.068 Uiso 0.67(2) 1 calc GR . P A 2
H15A H 0.8294 0.4363 0.4757 0.068 Uiso 0.33(2) 1 calc GR . P A 1
H15B H 0.8202 0.4437 0.4143 0.068 Uiso 0.33(2) 1 calc GR . P A 1
H15C H 0.9315 0.3909 0.4454 0.068 Uiso 0.33(2) 1 calc GR . P A 1
N10A N 0.7032(11) 0.3819(6) 0.4605(3) 0.031(3) Uani 0.67(2) 1 d . . P A 2
C14 C 0.5197(8) 0.2922(4) 0.4586(3) 0.044(2) Uani 1 1 d . . . . .
H14D H 0.4553 0.3326 0.459 0.066 Uiso 0.67(2) 1 calc GR . P A 2
H14E H 0.5399 0.2717 0.4934 0.066 Uiso 0.67(2) 1 calc GR . P A 2
H14F H 0.4784 0.2551 0.4345 0.066 Uiso 0.67(2) 1 calc GR . P A 2
H14A H 0.5669 0.2467 0.4537 0.066 Uiso 0.33(2) 1 calc GR . P A 1
H14B H 0.4523 0.3021 0.428 0.066 Uiso 0.33(2) 1 calc GR . P A 1
H14C H 0.4724 0.2886 0.4891 0.066 Uiso 0.33(2) 1 calc GR . P A 1
C16 C 0.6220(9) 0.4292(4) 0.4934(3) 0.047(2) Uani 1 1 d . . . . .
H16D H 0.6816 0.4436 0.525 0.071 Uiso 0.67(2) 1 calc GR . P A 2
H16E H 0.5432 0.402 0.5025 0.071 Uiso 0.67(2) 1 calc GR . P A 2
H16F H 0.5892 0.4723 0.4737 0.071 Uiso 0.67(2) 1 calc GR . P A 2
H16A H 0.6312 0.4679 0.4685 0.071 Uiso 0.33(2) 1 calc GR . P A 1
H16B H 0.6972 0.4326 0.5222 0.071 Uiso 0.33(2) 1 calc GR . P A 1
H16C H 0.5336 0.434 0.5065 0.071 Uiso 0.33(2) 1 calc GR . P A 1
N9A N 0.6973(10) 0.2157(12) 0.1644(5) 0.038(4) Uani 0.64(3) 1 d . . P B 1
C17 C 1.0306(11) 0.3336(6) 0.3098(3) 0.064(3) Uani 1 1 d . . . . .
C13 C 0.6546(13) 0.3196(7) 0.4408(4) 0.033(4) Uani 0.67(2) 1 d . . P A 2
C18 C 1.1744(9) 0.2892(5) 0.3174(4) 0.073(3) Uani 1 1 d . . . . .
H18A H 1.2486 0.3203 0.3338 0.109 Uiso 1 1 calc GR . . . .
H18B H 1.1955 0.2733 0.2835 0.109 Uiso 1 1 calc GR . . . .
H18C H 1.166 0.247 0.3394 0.109 Uiso 1 1 calc GR . . . .
C9A C 0.7120(12) 0.1770(11) 0.2088(5) 0.033(4) Uani 0.64(3) 1 d . . P B 1
N11 N 1.0361(12) 0.3915(6) 0.2891(3) 0.098(4) Uani 1 1 d . . . . .
C21 C 0.5504(15) 0.0804(6) 0.3303(5) 0.086(4) Uani 1 1 d . . . . .
C19 C 0.8975(13) 0.4380(6) 0.2859(4) 0.099(5) Uani 1 1 d . . . . .
H19A H 0.8586 0.4449 0.2495 0.148 Uiso 1 1 calc GR . . . .
H19B H 0.9182 0.4851 0.3021 0.148 Uiso 1 1 calc GR . . . .
H19C H 0.8309 0.4125 0.304 0.148 Uiso 1 1 calc GR . . . .
C24 C 0.470(2) -0.0424(8) 0.3036(6) 0.223(12) Uani 1 1 d . . . . .
H24A H 0.3779 -0.0371 0.3137 0.334 Uiso 1 1 calc GR . . . .
H24B H 0.5069 -0.09 0.3143 0.334 Uiso 1 1 calc GR . . . .
H24C H 0.464 -0.0377 0.2659 0.334 Uiso 1 1 calc GR . . . .
C12 C 0.6663(9) 0.1855(6) 0.1134(3) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.6535 0.1332 0.1161 0.096 Uiso 0.64(3) 1 calc GR . P B 1
H12B H 0.7424 0.1952 0.0938 0.096 Uiso 0.64(3) 1 calc GR . P B 1
H12C H 0.5817 0.2073 0.0956 0.096 Uiso 0.64(3) 1 calc GR . P B 1
H12D H 0.683 0.2354 0.1037 0.096 Uiso 0.36(3) 1 calc GR . P B 2
H12E H 0.5691 0.1735 0.1031 0.096 Uiso 0.36(3) 1 calc GR . P B 2
H12F H 0.7237 0.1529 0.096 0.096 Uiso 0.36(3) 1 calc GR . P B 2
C23 C 0.7056(16) -0.0110(7) 0.3661(7) 0.163(9) Uani 1 1 d . . . . .
H23A H 0.7721 -0.0279 0.344 0.244 Uiso 1 1 calc GR . . . .
H23B H 0.684 -0.0504 0.3887 0.244 Uiso 1 1 calc GR . . . .
H23C H 0.745 0.0295 0.3873 0.244 Uiso 1 1 calc GR . . . .
C20 C 1.1603(12) 0.4227(7) 0.2686(4) 0.108(5) Uani 1 1 d . . . . .
H20A H 1.2254 0.4413 0.2975 0.162 Uiso 1 1 calc GR . . . .
H20B H 1.1311 0.4621 0.2445 0.162 Uiso 1 1 calc GR . . . .
H20C H 1.2049 0.385 0.2505 0.162 Uiso 1 1 calc GR . . . .
C10B C 0.730(4) 0.3047(16) 0.1960(13) 0.048(8) Uiso 0.36(3) 1 d . . P B 2
H10A H 0.7185 0.3331 0.2268 0.071 Uiso 0.36(3) 1 calc GR . P B 2
H10B H 0.6566 0.3173 0.1678 0.071 Uiso 0.36(3) 1 calc GR . P B 2
H10C H 0.8195 0.3153 0.1853 0.071 Uiso 0.36(3) 1 calc GR . P B 2
C22 C 0.4018(14) 0.1054(9) 0.2999(6) 0.159(8) Uani 1 1 d . . . . .
H22A H 0.3284 0.0792 0.3139 0.239 Uiso 1 1 calc GR . . . .
H22B H 0.3975 0.0947 0.263 0.239 Uiso 1 1 calc GR . . . .
H22C H 0.3898 0.1573 0.3046 0.239 Uiso 1 1 calc GR . . . .
O11A O 1.0583(11) 0.0047(5) 0.3624(5) 0.050(3) Uani 0.5 1 d . . P C 2
C28 C 1.075(3) -0.0725(12) 0.4837(16) 0.175(18) Uani 0.5 1 d . . P D -1
H28A H 1.0726 -0.0733 0.5211 0.263 Uiso 0.5 1 calc GR . P D -1
H28B H 1.1511 -0.1024 0.4754 0.263 Uiso 0.5 1 calc GR . P D -1
H28C H 0.9877 -0.0916 0.4657 0.263 Uiso 0.5 1 calc GR . P D -1
N13 N 1.0945(17) 0.0053(9) 0.4660(8) 0.080(6) Uani 0.5 1 d . . P D -1
C27 C 1.066(2) 0.0617(11) 0.5038(9) 0.081(8) Uani 0.5 1 d . . P D -1
H27A H 0.9755 0.0833 0.4924 0.121 Uiso 0.5 1 calc GR . P D -1
H27B H 1.1369 0.0991 0.5057 0.121 Uiso 0.5 1 calc GR . P D -1
H27C H 1.0664 0.0397 0.5379 0.121 Uiso 0.5 1 calc GR . P D -1
O10 O 1.1217(12) 0.0924(6) 0.4061(4) 0.046(3) Uani 0.5 1 d . . P D -1
C11B C 0.704(3) 0.101(2) 0.1786(16) 0.071(14) Uani 0.36(3) 1 d . . P B 2
H11A H 0.6173 0.0796 0.1622 0.107 Uiso 0.36(3) 1 calc GR . P B 2
H11B H 0.7144 0.092 0.216 0.107 Uiso 0.36(3) 1 calc GR . P B 2
H11C H 0.781 0.0797 0.1641 0.107 Uiso 0.36(3) 1 calc GR . P B 2
C9B C 0.720(2) 0.2185(18) 0.2092(10) 0.030(7) Uiso 0.36(3) 1 d . U P B 2
C11A C 0.7036(18) 0.2924(8) 0.1667(10) 0.057(6) Uani 0.64(3) 1 d . . P B 1
H11D H 0.6161 0.3126 0.1502 0.085 Uiso 0.64(3) 1 calc GR . P B 1
H11E H 0.7784 0.3095 0.1486 0.085 Uiso 0.64(3) 1 calc GR . P B 1
H11F H 0.7206 0.3078 0.203 0.085 Uiso 0.64(3) 1 calc GR . P B 1
N9B N 0.701(2) 0.1773(16) 0.1695(10) 0.029(6) Uiso 0.36(3) 1 d . U P B 2
C10A C 0.699(2) 0.0914(8) 0.2057(9) 0.043(5) Uani 0.64(3) 1 d . . P B 1
H10D H 0.723 0.0709 0.2404 0.064 Uiso 0.64(3) 1 calc GR . P B 1
H10E H 0.7628 0.0726 0.183 0.064 Uiso 0.64(3) 1 calc GR . P B 1
H10F H 0.6049 0.078 0.1918 0.064 Uiso 0.64(3) 1 calc GR . P B 1
C26 C 1.178(2) -0.0297(11) 0.3790(8) 0.071(6) Uani 0.5 1 d . . P D -1
H26A H 1.2392 -0.0646 0.399 0.106 Uiso 0.5 1 calc GR . P D -1
H26B H 1.2278 -0.0061 0.3535 0.106 Uiso 0.5 1 calc GR . P D -1
H26C H 1.0974 -0.0547 0.3612 0.106 Uiso 0.5 1 calc GR . P D -1
O11B O 1.2110(13) 0.1603(8) 0.4423(5) 0.065(4) Uani 0.5 1 d . . P E 2
H11G H 1.2199 0.2037 0.4287 0.098 Uiso 0.5 1 d G . P E 2
H11H H 1.295 0.1495 0.4577 0.098 Uiso 0.5 1 d G . P E 2
N10B N 0.628(2) 0.3554(10) 0.4664(7) 0.023(6) Uiso 0.33(2) 1 d . U P A 1
C6B C 0.734(2) 0.3486(12) 0.4365(9) 0.020(6) Uiso 0.33(2) 1 d . U P A 1
N12 N 0.5635(16) 0.0155(6) 0.3295(5) 0.134(6) Uani 1 1 d . . . . .
C32 C 0.3131(14) 0.0169(7) 0.4251(5) 0.052(3) Uiso 0.6667 1 d . U P . .
C30 C 0.533(3) 0.0533(15) 0.4909(11) 0.029(5) Uiso 0.3333 1 d . U P . .
C31 C 0.304(2) -0.1181(10) 0.4623(7) 0.063(5) Uiso 0.5 1 d . U P . .
O12 O 0.5126(19) -0.0770(10) 0.5348(7) 0.101(6) Uiso 0.5 1 d . U P . .
C25 C 1.1291(18) 0.0312(11) 0.4183(8) 0.058(5) Uani 0.5 1 d . . P D -1
C29 C 0.463(3) -0.0189(16) 0.4918(12) 0.020(6) Uiso 0.25 1 d . U P F -2
N14A N 0.353(4) -0.037(2) 0.4643(15) 0.070(10) Uiso 0.25 1 d . U P F -2
C25B C 0.415(4) 0.009(2) 0.4606(16) 0.057(10) Uiso 0.25 1 d . U P F -3
N14B N 0.399(4) -0.056(2) 0.4931(16) 0.065(10) Uiso 0.25 1 d . U P F -3



#----------------------------------------------------------------------------#
#                   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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C2 2.170(7) . ?
W1 C8 2.160(7) . ?
W1 C3 2.168(7) . ?
W1 C4 2.167(7) . ?
W1 C7 2.176(8) . ?
W1 C6 2.172(7) . ?
W1 C1 2.176(7) . ?
W1 C5 2.171(7) . ?
Er1 O5 2.210(4) . ?
Er1 O1 2.337(4) . ?
Er1 O3 2.352(4) . ?
Er1 O2 2.258(5) . ?
Er1 O6 2.202(5) . ?
Er1 O7 2.230(5) . ?
Er1 O4 2.331(5) . ?
O5 C13 1.277(13) . ?
O5 C6B 1.31(2) . ?
O2 C9A 1.241(14) . ?
O2 C9B 1.16(3) . ?
O6 C17 1.243(10) . ?
O7 C21 1.240(13) . ?
N2 C2 1.143(8) . ?
C8 N8 1.155(8) . ?
C3 N3 1.134(8) . ?
N4 C4 1.147(8) . ?
N7 C7 1.141(9) . ?
N1 C1 1.150(8) . ?
N6 C6 1.124(8) . ?
C5 N5 1.135(8) . ?
C15 N10A 1.514(13) . ?
C15 C6B 1.50(2) . ?
N10A C16 1.496(12) . ?
N10A C13 1.298(19) . ?
C14 C13 1.517(14) . ?
C14 N10B 1.55(2) . ?
C16 N10B 1.51(2) . ?
N9A C9A 1.33(3) . ?
N9A C12 1.406(14) . ?
N9A C11A 1.39(3) . ?
C17 C18 1.589(14) . ?
C17 N11 1.182(12) . ?
C9A C10A 1.56(3) . ?
N11 C19 1.570(14) . ?
N11 C20 1.482(12) . ?
C21 C22 1.593(17) . ?
C21 N12 1.187(13) . ?
C24 N12 1.479(16) . ?
C12 N9B 1.43(3) . ?
C23 N12 1.617(19) . ?
C10B C9B 1.61(4) . ?
C28 N13 1.50(2) . ?
N13 C27 1.46(2) . ?
N13 C25 1.39(2) . ?
O10 C25 1.15(2) . ?
C11B N9B 1.40(6) . ?
C9B N9B 1.25(4) . ?
C26 C25 1.61(2) . ?
N10B C6B 1.36(4) . ?
C32 N14A 1.42(4) . ?
C32 C25B 1.24(4) . ?
C30 O12 0.85(3) 3_656 ?
C30 C29 1.48(4) . ?
C30 C25B 1.51(5) . ?
C31 N14A 1.54(4) . ?
C31 N14B 1.59(4) . ?
O12 C30 0.85(3) 3_656 ?
O12 C29 1.55(4) . ?
O12 N14B 1.47(5) . ?
C29 N14A 1.23(4) . ?
C25B N14B 1.47(6) . ?

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
C2 W1 C7 143.7(2) . . ?
C2 W1 C6 114.3(3) . . ?
C2 W1 C1 75.5(2) . . ?
C2 W1 C5 141.2(3) . . ?
C8 W1 C2 75.8(3) . . ?
C8 W1 C3 144.3(3) . . ?
C8 W1 C4 116.5(2) . . ?
C8 W1 C7 78.1(3) . . ?
C8 W1 C6 72.4(3) . . ?
C8 W1 C1 74.7(2) . . ?
C8 W1 C5 139.5(3) . . ?
C3 W1 C2 79.0(2) . . ?
C3 W1 C7 110.2(2) . . ?
C3 W1 C6 142.1(2) . . ?
C3 W1 C1 74.8(2) . . ?
C3 W1 C5 73.8(3) . . ?
C4 W1 C2 71.5(2) . . ?
C4 W1 C3 77.9(2) . . ?
C4 W1 C7 144.0(3) . . ?
C4 W1 C6 73.9(2) . . ?
C4 W1 C1 140.3(2) . . ?
C4 W1 C5 76.1(2) . . ?
C7 W1 C1 73.6(2) . . ?
C6 W1 C7 80.6(3) . . ?
C6 W1 C1 141.6(2) . . ?
C5 W1 C7 73.0(2) . . ?
C5 W1 C6 75.2(3) . . ?
C5 W1 C1 121.6(2) . . ?
O5 Er1 O1 73.50(17) . . ?
O5 Er1 O3 141.73(17) . . ?
O5 Er1 O2 145.24(17) . . ?
O5 Er1 O7 96.44(19) . . ?
O5 Er1 O4 70.40(18) . . ?
O1 Er1 O3 144.77(17) . . ?
O2 Er1 O1 72.56(16) . . ?
O2 Er1 O3 72.56(16) . . ?
O2 Er1 O4 144.14(18) . . ?
O6 Er1 O5 88.32(18) . . ?
O6 Er1 O1 93.81(17) . . ?
O6 Er1 O3 89.03(17) . . ?
O6 Er1 O2 86.66(18) . . ?
O6 Er1 O7 175.17(18) . . ?
O6 Er1 O4 92.3(2) . . ?
O7 Er1 O1 88.34(18) . . ?
O7 Er1 O3 86.73(17) . . ?
O7 Er1 O2 89.86(19) . . ?
O7 Er1 O4 88.5(2) . . ?
O4 Er1 O1 143.13(17) . . ?
O4 Er1 O3 71.58(18) . . ?
C13 O5 Er1 160.3(6) . . ?
C6B O5 Er1 151.2(11) . . ?
C9A O2 Er1 164.6(10) . . ?
C9B O2 Er1 158.9(16) . . ?
C17 O6 Er1 157.8(6) . . ?
C21 O7 Er1 145.5(6) . . ?
N2 C2 W1 178.3(6) . . ?
N8 C8 W1 178.0(7) . . ?
N3 C3 W1 178.0(7) . . ?
N4 C4 W1 176.1(6) . . ?
N7 C7 W1 177.9(7) . . ?
N6 C6 W1 178.7(6) . . ?
N1 C1 W1 177.5(6) . . ?
N5 C5 W1 179.6(7) . . ?
C16 N10A C15 119.9(9) . . ?
C13 N10A C15 117.7(10) . . ?
C13 N10A C16 122.0(11) . . ?
C9A N9A C12 125(2) . . ?
C9A N9A C11A 119(2) . . ?
C11A N9A C12 115.6(12) . . ?
O6 C17 C18 118.3(9) . . ?
N11 C17 O6 127.2(12) . . ?
N11 C17 C18 114.5(10) . . ?
O5 C13 N10A 116.9(12) . . ?
O5 C13 C14 126.5(11) . . ?
N10A C13 C14 116.6(10) . . ?
O2 C9A N9A 125(2) . . ?
O2 C9A C10A 116.0(12) . . ?
N9A C9A C10A 119.0(19) . . ?
C17 N11 C19 114.3(10) . . ?
C17 N11 C20 126.0(13) . . ?
C20 N11 C19 119.7(10) . . ?
O7 C21 C22 119.7(11) . . ?
N12 C21 O7 128.8(16) . . ?
N12 C21 C22 111.4(14) . . ?
C27 N13 C28 115(2) . . ?
C25 N13 C28 130(2) . . ?
C25 N13 C27 115.7(16) . . ?
O2 C9B C10B 115(2) . . ?
O2 C9B N9B 130(4) . . ?
N9B C9B C10B 115(3) . . ?
C11B N9B C12 105(2) . . ?
C9B N9B C12 137(3) . . ?
C9B N9B C11B 117(4) . . ?
C16 N10B C14 130.3(16) . . ?
C6B N10B C14 113.8(17) . . ?
C6B N10B C16 114.7(18) . . ?
O5 C6B C15 133.7(19) . . ?
O5 C6B N10B 112.5(19) . . ?
N10B C6B C15 113.7(19) . . ?
C21 N12 C24 130.8(18) . . ?
C21 N12 C23 111.7(14) . . ?
C24 N12 C23 117.4(13) . . ?
O12 C30 C29 106(3) 3_656 . ?
O12 C30 C25B 67(3) 3_656 . ?
C30 O12 C29 16(2) 3_656 . ?
C30 O12 N14B 20(3) 3_656 . ?
N13 C25 C26 116.2(18) . . ?
O10 C25 N13 123.4(19) . . ?
O10 C25 C26 120.4(17) . . ?
C30 C29 O12 121(2) . . ?
N14A C29 C30 126(4) . . ?
N14A C29 O12 112(3) . . ?
C32 N14A C31 126(3) . . ?
C29 N14A C32 110(3) . . ?
C29 N14A C31 121(4) . . ?
C32 C25B C30 141(4) . . ?
C32 C25B N14B 112(4) . . ?
N14B C25B C30 105(4) . . ?
O12 N14B C31 119(3) . . ?
C25B N14B C31 113(4) . . ?
C25B N14B O12 120(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Magnetic properties'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_ErWdma5
_database_code_depnum_ccdc_archive 'CCDC 1914735'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_date             2019-05-08T13:07:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
Pentakis(N,N-dimethylacetamide)erbium(III)octacyanidotungstate(V)
_chemical_formula_moiety         'C28 H45 Er N13 O5 W'
_chemical_formula_sum            'C28 H45 Er N13 O5 W'
_chemical_formula_weight         994.88
_chemical_absolute_configuration rmad
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7633(4)
_cell_length_b                   19.5696(8)
_cell_length_c                   10.4110(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.168(8)
_cell_angle_gamma                90
_cell_volume                     1878.89(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    16082
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.47

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.088
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_special_details           
;
A crystal was mounted with Paratone oil on a 100 um Cryoloop.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.0149
_exptl_absorpt_correction_T_max  0.0905
_shelx_estimated_absorpt_T_min   0.175
_shelx_estimated_absorpt_T_max   0.651

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      89.95
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_number            17974
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.035
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.943
_reflns_number_total             8389
_reflns_number_gt                8008
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8389
_refine_ls_number_parameters     528
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(11)
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#

_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(11)
 0.050(11)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(N12A) \\sim Ueq, Uanis(N12B) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C15B) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C21B) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C23B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(N12B)=Sof(C21B)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(N12A)=Sof(C21A)=Sof(C23A)=Sof(H23D)=
 Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C15B)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14B)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C13B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C13A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16A)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C26(H26A,H26B,
 H26C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C27(H27A,
 H27B,H27C), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C28(H28A,H28B,H28C),
 C15A(H15A,H15B,H15C), C16A(H16A,H16B,H16C), C14A(H14A,H14B,H14C), C23B(H23A,
 H23B,H23C), C23A(H23D,H23E,H23F), C15B(H15D,H15E,H15F), C14B(H14D,H14E,H14F),
 C16B(H16D,H16E,H16F), C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F)
;

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Er Er -0.2586 4.9576 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.29730(3) 0.42447(2) 0.52479(3) 0.00829(8) Uani 1 1 d . . . . .
Er1 Er 0.32195(3) 0.54933(2) 0.03262(4) 0.01005(10) Uani 1 1 d . . . . .
O2 O 0.5334(6) 0.4924(4) 0.1007(8) 0.0261(18) Uani 1 1 d . . . . .
N1 N 0.3169(7) 0.4907(4) 0.8230(8) 0.0151(18) Uani 1 1 d . . . . .
O4 O 0.3045(7) 0.6341(3) 0.1683(7) 0.0256(15) Uani 1 1 d . U . . .
O5 O 0.1519(7) 0.6133(3) -0.1190(7) 0.0277(17) Uani 1 1 d . . . . .
N3 N 0.3428(7) 0.4947(4) 0.2524(8) 0.0151(17) Uani 1 1 d . . . . .
C6 C 0.4342(9) 0.3567(4) 0.6801(10) 0.018(2) Uani 1 1 d . . . . .
O6 O 0.4762(7) 0.6243(3) -0.0126(7) 0.0249(17) Uani 1 1 d . . . . .
C5 C 0.1478(9) 0.3633(4) 0.5870(10) 0.017(2) Uani 1 1 d . . . . .
C1 C 0.3123(8) 0.4669(4) 0.7219(10) 0.0098(19) Uani 1 1 d . . . . .
N8 N 0.0093(7) 0.3929(4) 0.2551(8) 0.0215(18) Uani 1 1 d . . . . .
N10 N -0.0082(7) 0.6635(3) -0.2979(8) 0.0206(17) Uani 1 1 d . . . . .
N6 N 0.5073(8) 0.3200(3) 0.7596(9) 0.0245(19) Uani 1 1 d . . . . .
C2 C 0.5069(9) 0.4736(4) 0.5878(10) 0.014(2) Uani 1 1 d . . . . .
N13 N 0.2376(7) 0.6981(3) 0.3139(8) 0.0159(16) Uani 1 1 d . . . . .
C3 C 0.3297(8) 0.4696(5) 0.3479(10) 0.0110(19) Uani 1 1 d . . . . .
C4 C 0.1848(9) 0.5220(4) 0.4946(9) 0.019(2) Uani 1 1 d . . . . .
C17 C 0.5470(10) 0.6510(4) -0.0777(12) 0.025(2) Uani 1 1 d . . . . .
N7 N 0.3981(7) 0.2943(3) 0.3739(8) 0.0192(16) Uani 1 1 d . . . . .
C7 C 0.3631(8) 0.3396(4) 0.4263(9) 0.0123(18) Uani 1 1 d . . . . .
N2 N 0.6189(8) 0.4997(4) 0.6212(9) 0.0266(19) Uani 1 1 d . . . . .
N5 N 0.0661(8) 0.3309(4) 0.6213(9) 0.0263(19) Uani 1 1 d . . . . .
C25 C 0.3370(9) 0.6621(4) 0.2848(9) 0.019(2) Uani 1 1 d . . . . .
C13A C 0.1054(15) 0.6658(7) -0.1914(17) 0.024(4) Uani 0.656(12) 1 d . . P A 1
C8 C 0.1082(8) 0.4047(4) 0.3485(10) 0.016(2) Uani 1 1 d . . . . .
N4 N 0.1243(9) 0.5729(4) 0.4736(9) 0.026(2) Uani 1 1 d . . . . .
N11 N 0.6589(7) 0.6897(4) -0.0141(8) 0.0217(18) Uani 1 1 d . . . . .
N9 N 0.6730(8) 0.4379(4) 0.2829(9) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.7205(10) 0.3775(4) 0.3728(11) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.6549 0.3391 0.3358 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.7187 0.3886 0.464 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.8193 0.3649 0.378 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.5751(9) 0.4357(5) 0.1680(11) 0.030(2) Uani 1 1 d . U . . .
C20 C 0.7637(9) 0.7180(5) -0.0769(11) 0.029(3) Uani 1 1 d . . . . .
H20A H 0.8555 0.693 -0.0429 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.7807 0.7665 -0.0533 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.7238 0.7132 -0.176 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.5034(9) 0.3683(4) 0.1084(11) 0.024(2) Uani 1 1 d . . . . .
H10A H 0.4304 0.3561 0.1504 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.577 0.3323 0.1266 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.4566 0.3733 0.01 0.035 Uiso 1 1 calc GR . . . .
C26 C 0.4833(9) 0.6552(4) 0.3825(10) 0.027(2) Uani 1 1 d . . . . .
H26A H 0.4794 0.629 0.4614 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.5234 0.7007 0.4121 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.5452 0.6314 0.3394 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.6919(11) 0.7021(5) 0.1320(12) 0.037(3) Uani 1 1 d . . . . .
H19A H 0.6024 0.6994 0.1549 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.7348 0.7477 0.1548 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.7607 0.6676 0.1837 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.7448(9) 0.5039(4) 0.3380(11) 0.025(2) Uani 1 1 d . . . . .
H11A H 0.7181 0.5172 0.4174 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.7133 0.5393 0.268 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.8503 0.4984 0.3649 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.5123(11) 0.6391(5) -0.2274(11) 0.034(3) Uani 1 1 d . . . . .
H18A H 0.5816 0.6063 -0.2422 0.051 Uiso 1 1 calc GR . . . .
H18B H 0.5189 0.6823 -0.2723 0.051 Uiso 1 1 calc GR . . . .
H18C H 0.4138 0.6207 -0.2654 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.0880(9) 0.6994(4) 0.2230(11) 0.031(2) Uani 1 1 d . . . . .
H27A H 0.0866 0.7042 0.1288 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.0373 0.7382 0.2464 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.0395 0.6568 0.2325 0.047 Uiso 1 1 calc GR . . . .
O7 O 0.1244(6) 0.4859(3) 0.0024(7) 0.0222(15) Uani 1 1 d . . . . .
C24 C -0.2386(8) 0.4261(6) -0.0576(10) 0.041(3) Uani 1 1 d . . . . .
H24A H -0.2594 0.4059 -0.1481 0.062 Uiso 0.72(2) 1 calc GR . P B 1
H24B H -0.3219 0.4534 -0.0552 0.062 Uiso 0.72(2) 1 calc GR . P B 1
H24C H -0.2202 0.3897 0.0106 0.062 Uiso 0.72(2) 1 calc GR . P B 1
H24D H -0.2906 0.3944 -0.1301 0.062 Uiso 0.28(2) 1 calc GR . P B 2
H24E H -0.2925 0.4692 -0.0683 0.062 Uiso 0.28(2) 1 calc GR . P B 2
H24F H -0.2294 0.4059 0.031 0.062 Uiso 0.28(2) 1 calc GR . P B 2
N12A N -0.1092(10) 0.4706(5) -0.0277(11) 0.015(3) Uani 0.72(2) 1 d . U P B 1
C28 C 0.2625(10) 0.7304(5) 0.4448(11) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.2522 0.6965 0.5103 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.1914 0.7671 0.4357 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.3606 0.7497 0.4771 0.047 Uiso 1 1 calc GR . . . .
C21A C 0.0149(12) 0.4504(6) -0.0338(14) 0.015(3) Uani 0.72(2) 1 d . U P B 1
C15A C -0.0901(14) 0.5955(7) -0.3261(17) 0.028(4) Uani 0.656(12) 1 d . . P A 1
H15A H -0.0688 0.5715 -0.4 0.041 Uiso 0.656(12) 1 calc GR . P A 1
H15B H -0.1946 0.6041 -0.3523 0.041 Uiso 0.656(12) 1 calc GR . P A 1
H15C H -0.0594 0.5672 -0.2439 0.041 Uiso 0.656(12) 1 calc GR . P A 1
C16A C -0.0605(15) 0.7123(7) -0.4036(16) 0.025(4) Uani 0.656(12) 1 d . . P A 1
H16A H -0.0076 0.7554 -0.3765 0.037 Uiso 0.656(12) 1 calc GR . P A 1
H16B H -0.1641 0.7201 -0.4208 0.037 Uiso 0.656(12) 1 calc GR . P A 1
H16C H -0.0458 0.6952 -0.4866 0.037 Uiso 0.656(12) 1 calc GR . P A 1
C14A C 0.1894(15) 0.7319(6) -0.1649(18) 0.029(4) Uani 0.656(12) 1 d . . P A 1
H14A H 0.2592 0.7315 -0.0725 0.043 Uiso 0.656(12) 1 calc GR . P A 1
H14B H 0.1222 0.7703 -0.1745 0.043 Uiso 0.656(12) 1 calc GR . P A 1
H14C H 0.2412 0.737 -0.2306 0.043 Uiso 0.656(12) 1 calc GR . P A 1
C23B C -0.056(6) 0.390(2) -0.155(6) 0.051(14) Uani 0.28(2) 1 d . U P B 2
H23A H 0.0372 0.3689 -0.1034 0.076 Uiso 0.28(2) 1 calc GR . P B 2
H23B H -0.0476 0.4137 -0.2339 0.076 Uiso 0.28(2) 1 calc GR . P B 2
H23C H -0.1299 0.3536 -0.1847 0.076 Uiso 0.28(2) 1 calc GR . P B 2
C23A C -0.115(2) 0.5342(7) 0.041(2) 0.043(5) Uani 0.72(2) 1 d . . P B 1
H23D H -0.2154 0.5512 0.011 0.065 Uiso 0.72(2) 1 calc GR . P B 1
H23E H -0.0524 0.568 0.0192 0.065 Uiso 0.72(2) 1 calc GR . P B 1
H23F H -0.0829 0.5266 0.1395 0.065 Uiso 0.72(2) 1 calc GR . P B 1
C15B C 0.067(3) 0.7315(16) -0.251(4) 0.042(9) Uani 0.344(12) 1 d . U P A 2
H15D H -0.0014 0.7629 -0.2295 0.063 Uiso 0.344(12) 1 calc GR . P A 2
H15E H 0.0982 0.7511 -0.3227 0.063 Uiso 0.344(12) 1 calc GR . P A 2
H15F H 0.1509 0.7243 -0.1689 0.063 Uiso 0.344(12) 1 calc GR . P A 2
C14B C -0.026(2) 0.5441(12) -0.302(2) 0.012(5) Uani 0.344(12) 1 d . . P A 2
H14D H 0.0239 0.505 -0.248 0.017 Uiso 0.344(12) 1 calc GR . P A 2
H14E H -0.0222 0.5404 -0.3946 0.017 Uiso 0.344(12) 1 calc GR . P A 2
H14F H -0.1274 0.5447 -0.305 0.017 Uiso 0.344(12) 1 calc GR . P A 2
C13B C 0.050(2) 0.6118(11) -0.235(3) 0.011(6) Uani 0.344(12) 1 d . U P A 2
C16B C -0.131(4) 0.6730(19) -0.425(4) 0.051(10) Uani 0.344(12) 1 d . . P A 2
H16D H -0.1754 0.7178 -0.4238 0.077 Uiso 0.344(12) 1 calc GR . P A 2
H16E H -0.2031 0.6371 -0.4328 0.077 Uiso 0.344(12) 1 calc GR . P A 2
H16F H -0.0958 0.6705 -0.5029 0.077 Uiso 0.344(12) 1 calc GR . P A 2
N12B N -0.100(2) 0.4388(14) -0.065(3) 0.013(7) Uani 0.28(2) 1 d . U P B 2
C21B C -0.003(3) 0.4850(15) 0.001(3) 0.011(8) Uani 0.28(2) 1 d . U P B 2
C22A C 0.032(3) 0.3794(8) -0.086(2) 0.059(7) Uani 0.72(2) 1 d . . P B 1
H22A H 0.0706 0.383 -0.1608 0.088 Uiso 0.72(2) 1 calc GR . P B 1
H22B H -0.0631 0.3568 -0.1174 0.088 Uiso 0.72(2) 1 calc GR . P B 1
H22C H 0.0983 0.3526 -0.0118 0.088 Uiso 0.72(2) 1 calc GR . P B 1
C22B C -0.034(4) 0.5376(19) 0.087(4) 0.024(9) Uani 0.28(2) 1 d . U P B 2
H22D H 0.0566 0.5602 0.1403 0.036 Uiso 0.28(2) 1 calc GR . P B 2
H22E H -0.0784 0.5164 0.1493 0.036 Uiso 0.28(2) 1 calc GR . P B 2
H22F H -0.1006 0.5713 0.0304 0.036 Uiso 0.28(2) 1 calc GR . P B 2



#----------------------------------------------------------------------------#
#                   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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C6 2.177(9) . ?
W1 C5 2.145(8) . ?
W1 C1 2.173(9) . ?
W1 C2 2.159(8) . ?
W1 C3 2.157(10) . ?
W1 C4 2.173(9) . ?
W1 C7 2.157(8) . ?
W1 C8 2.168(9) . ?
Er1 O2 2.246(6) . ?
Er1 N1 2.452(8) 1_554 ?
Er1 O4 2.221(6) . ?
Er1 O5 2.257(6) . ?
Er1 N3 2.472(8) . ?
Er1 O6 2.260(6) . ?
Er1 O7 2.227(5) . ?
O2 C9 1.305(11) . ?
N1 Er1 2.452(8) 1_556 ?
N1 C1 1.139(11) . ?
O4 C25 1.273(10) . ?
O5 C13A 1.267(15) . ?
O5 C13B 1.29(3) . ?
N3 C3 1.154(11) . ?
C6 N6 1.150(11) . ?
O6 C17 1.232(10) . ?
C5 N5 1.163(10) . ?
N8 C8 1.147(11) . ?
N10 C13A 1.286(17) . ?
N10 C15A 1.531(14) . ?
N10 C16A 1.420(15) . ?
N10 C15B 1.52(3) . ?
N10 C13B 1.24(2) . ?
N10 C16B 1.48(4) . ?
C2 N2 1.152(10) . ?
N13 C25 1.312(10) . ?
N13 C27 1.456(10) . ?
N13 C28 1.450(11) . ?
C4 N4 1.142(10) . ?
C17 N11 1.316(11) . ?
C17 C18 1.500(14) . ?
N7 C7 1.150(10) . ?
C25 C26 1.463(12) . ?
C13A C14A 1.509(17) . ?
N11 C20 1.491(10) . ?
N11 C19 1.468(13) . ?
N9 C12 1.485(11) . ?
N9 C9 1.263(13) . ?
N9 C11 1.491(11) . ?
C9 C10 1.526(12) . ?
O7 C21A 1.226(12) . ?
O7 C21B 1.24(3) . ?
C24 N12A 1.480(12) . ?
C24 N12B 1.40(2) . ?
N12A C21A 1.296(17) . ?
N12A C23A 1.448(19) . ?
C21A C22A 1.517(18) . ?
C23B N12B 1.49(6) . ?
C14B C13B 1.57(3) . ?
N12B C21B 1.33(4) . ?
C21B C22B 1.46(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 W1 C6 75.5(3) . . ?
C5 W1 C1 76.7(3) . . ?
C5 W1 C2 145.9(4) . . ?
C5 W1 C3 142.3(3) . . ?
C5 W1 C4 99.9(3) . . ?
C5 W1 C7 93.0(3) . . ?
C5 W1 C8 71.4(3) . . ?
C1 W1 C6 72.4(3) . . ?
C2 W1 C6 75.9(3) . . ?
C2 W1 C1 77.3(3) . . ?
C2 W1 C4 92.1(3) . . ?
C2 W1 C8 142.7(3) . . ?
C3 W1 C6 131.1(3) . . ?
C3 W1 C1 131.8(4) . . ?
C3 W1 C2 71.8(3) . . ?
C3 W1 C4 74.1(3) . . ?
C3 W1 C8 70.9(3) . . ?
C4 W1 C6 143.1(3) . . ?
C4 W1 C1 71.0(3) . . ?
C7 W1 C6 71.2(3) . . ?
C7 W1 C1 143.6(3) . . ?
C7 W1 C2 95.0(3) . . ?
C7 W1 C3 76.1(3) . . ?
C7 W1 C4 145.4(3) . . ?
C7 W1 C8 76.4(3) . . ?
C8 W1 C6 131.7(3) . . ?
C8 W1 C1 129.9(3) . . ?
C8 W1 C4 77.6(3) . . ?
O2 Er1 N1 78.3(3) . 1_554 ?
O2 Er1 O5 152.2(3) . . ?
O2 Er1 N3 72.9(2) . . ?
O2 Er1 O6 77.3(2) . . ?
N1 Er1 N3 126.4(3) 1_554 . ?
O4 Er1 O2 115.1(3) . . ?
O4 Er1 N1 158.8(3) . 1_554 ?
O4 Er1 O5 80.7(2) . . ?
O4 Er1 N3 74.6(2) . . ?
O4 Er1 O6 81.0(2) . . ?
O4 Er1 O7 105.2(2) . . ?
O5 Er1 N1 80.9(2) . 1_554 ?
O5 Er1 N3 134.9(2) . . ?
O5 Er1 O6 83.2(2) . . ?
O6 Er1 N1 86.5(2) . 1_554 ?
O6 Er1 N3 128.0(2) . . ?
O7 Er1 O2 115.6(2) . . ?
O7 Er1 N1 81.4(2) . 1_554 ?
O7 Er1 O5 78.8(2) . . ?
O7 Er1 N3 72.2(2) . . ?
O7 Er1 O6 159.7(2) . . ?
C9 O2 Er1 133.2(5) . . ?
C1 N1 Er1 176.1(7) . 1_556 ?
C25 O4 Er1 151.7(6) . . ?
C13A O5 Er1 154.6(8) . . ?
C13B O5 Er1 143.8(11) . . ?
C3 N3 Er1 169.5(6) . . ?
N6 C6 W1 178.3(8) . . ?
C17 O6 Er1 157.3(7) . . ?
N5 C5 W1 179.1(7) . . ?
N1 C1 W1 177.8(8) . . ?
C13A N10 C15A 116.3(10) . . ?
C13A N10 C16A 129.3(11) . . ?
C16A N10 C15A 113.8(10) . . ?
C13B N10 C15B 117.1(18) . . ?
C13B N10 C16B 132(2) . . ?
C16B N10 C15B 110(2) . . ?
N2 C2 W1 179.8(9) . . ?
C25 N13 C27 121.3(8) . . ?
C25 N13 C28 122.9(7) . . ?
C28 N13 C27 115.2(7) . . ?
N3 C3 W1 177.8(7) . . ?
N4 C4 W1 177.4(8) . . ?
O6 C17 N11 119.4(10) . . ?
O6 C17 C18 122.0(9) . . ?
N11 C17 C18 118.6(8) . . ?
N7 C7 W1 179.9(7) . . ?
O4 C25 N13 118.6(8) . . ?
O4 C25 C26 120.3(8) . . ?
N13 C25 C26 121.1(8) . . ?
O5 C13A N10 121.6(12) . . ?
O5 C13A C14A 121.3(13) . . ?
N10 C13A C14A 116.8(13) . . ?
N8 C8 W1 178.5(7) . . ?
C17 N11 C20 124.7(9) . . ?
C17 N11 C19 118.7(8) . . ?
C19 N11 C20 116.4(7) . . ?
C12 N9 C11 115.9(8) . . ?
C9 N9 C12 123.5(9) . . ?
C9 N9 C11 120.6(9) . . ?
O2 C9 C10 119.7(9) . . ?
N9 C9 O2 119.0(9) . . ?
N9 C9 C10 121.2(9) . . ?
C21A O7 Er1 170.6(8) . . ?
C21B O7 Er1 145.9(15) . . ?
C21A N12A C24 123.9(11) . . ?
C21A N12A C23A 118.6(13) . . ?
C23A N12A C24 115.9(10) . . ?
O7 C21A N12A 123.2(12) . . ?
O7 C21A C22A 116.3(12) . . ?
N12A C21A C22A 120.5(13) . . ?
O5 C13B C14B 122.8(19) . . ?
N10 C13B O5 123.8(19) . . ?
N10 C13B C14B 113(2) . . ?
C24 N12B C23B 113(2) . . ?
C21B N12B C24 129(3) . . ?
C21B N12B C23B 118(3) . . ?
O7 C21B N12B 124(3) . . ?
O7 C21B C22B 113(3) . . ?
N12B C21B C22B 123(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# END of CIF
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       
'Second Harmonic Generation,Magnetic properties'
