#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7032950
loop_
_publ_author_name
'Zare, Davood'
'Suffren, Yan'
'Guénée, Laure'
'Eliseeva, Svetlana V.'
'Nozary, Homayoun'
'Aboshyan-Sorgho, Lilit'
'Petoud, Stéphane'
'Hauser, Andreas'
'Piguet, Claude'
_publ_section_title
;
 Smaller than a nanoparticle with the design of discrete polynuclear
 molecular complexes displaying near-infrared to visible upconversion.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2529
_journal_page_last               2540
_journal_paper_doi               10.1039/c4dt02336f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C108 H90 Cr Er N24, 6(C F3 S O3), 26(C3 H5 N)'
_chemical_formula_sum            'C192 H220 Cr Er F18 N50 O18 S6'
_chemical_formula_weight         4269.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   26.4289(3)
_cell_length_b                   26.4289(3)
_cell_length_c                   36.9113(4)
_cell_measurement_reflns_used    13554
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5860
_cell_measurement_theta_min      1.6320
_cell_volume                     22327.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8231
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            53729
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8864
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.072
_platon_squeeze_details
;
;
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0766P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                6258
_reflns_number_total             8666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02336f2.cif
_cod_data_source_block           17
_cod_depositor_comments
'Adding full bibliography for 7032949--7032950.cif.'
_cod_original_cell_volume        22328.0(5)
_cod_database_code               7032950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.6667 0.3333 0.387006(7) 0.06093(15) Uani 1 3 d S
Cr1 Cr 0.6667 0.3333 0.15121(2) 0.0747(3) Uani 1 3 d S
N1 N 0.72241(15) 0.41860(14) 0.43064(8) 0.0709(9) Uani 1 1 d .
N2 N 0.79762(18) 0.51141(17) 0.42677(9) 0.0816(10) Uani 1 1 d .
N3 N 0.77742(14) 0.37773(15) 0.38635(7) 0.0641(9) Uani 1 1 d .
N4 N 0.70783(15) 0.28930(13) 0.34367(7) 0.0619(8) Uani 1 1 d .
N5 N 0.76921(15) 0.25417(15) 0.33960(8) 0.0715(9) Uani 1 1 d .
N6 N 0.58960(15) 0.29532(15) 0.17943(8) 0.0797(10) Uani 1 1 d .
N7 N 0.50073(17) 0.28157(16) 0.18522(9) 0.0817(10) Uani 1 1 d .
N8 N 0.62041(16) 0.36498(14) 0.12346(8) 0.0776(10) Uani 1 1 d .
C1 C 0.7075(2) 0.4565(2) 0.44868(9) 0.0721(12) Uani 1 1 d .
C2 C 0.6558(2) 0.4408(2) 0.46635(10) 0.0789(12) Uani 1 1 d .
H2 H 0.6243 0.4017 0.4676 0.095 Uiso 1 1 calc R
C3 C 0.6542(3) 0.4889(3) 0.48256(12) 0.1023(16) Uani 1 1 d .
H3 H 0.6212 0.4825 0.4964 0.123 Uiso 1 1 calc R
C4 C 0.7016(3) 0.5459(3) 0.47799(13) 0.1001(16) Uani 1 1 d .
H4 H 0.6988 0.5775 0.4881 0.120 Uiso 1 1 calc R
C5 C 0.7500(3) 0.5577(2) 0.46037(12) 0.0976(15) Uani 1 1 d .
H5 H 0.7812 0.5968 0.4578 0.117 Uiso 1 1 calc R
C6 C 0.7535(2) 0.5135(2) 0.44642(10) 0.0687(11) Uani 1 1 d .
C7 C 0.7782(2) 0.4552(2) 0.41902(10) 0.0689(11) Uani 1 1 d .
C8 C 0.8542(2) 0.56338(17) 0.41642(11) 0.0936(14) Uani 1 1 d .
H8A H 0.8499 0.5981 0.4160 0.140 Uiso 1 1 calc R
H8B H 0.8658 0.5573 0.3923 0.140 Uiso 1 1 calc R
H8C H 0.8843 0.5690 0.4341 0.140 Uiso 1 1 calc R
C9 C 0.8114(2) 0.4306(2) 0.40202(9) 0.0671(11) Uani 1 1 d .
C10 C 0.8706(2) 0.45432(19) 0.40513(10) 0.0748(11) Uani 1 1 d .
H10 H 0.8934 0.4897 0.4181 0.090 Uiso 1 1 calc R
C11 C 0.8965(2) 0.4258(2) 0.38908(11) 0.0863(13) Uani 1 1 d .
H11 H 0.9377 0.4425 0.3899 0.104 Uiso 1 1 calc R
C12 C 0.8622(2) 0.3724(2) 0.37171(10) 0.0773(12) Uani 1 1 d .
H12 H 0.8795 0.3526 0.3603 0.093 Uiso 1 1 calc R
C13 C 0.8017(2) 0.34887(19) 0.37154(9) 0.0654(11) Uani 1 1 d .
C14 C 0.75973(19) 0.29641(19) 0.35240(9) 0.0625(10) Uani 1 1 d .
C15 C 0.71847(19) 0.21649(18) 0.31860(10) 0.0652(11) Uani 1 1 d .
C16 C 0.7050(2) 0.16684(19) 0.29866(11) 0.0798(12) Uani 1 1 d .
H16 H 0.7310 0.1519 0.2967 0.096 Uiso 1 1 calc R
C17 C 0.6529(2) 0.14158(19) 0.28237(11) 0.0783(12) Uani 1 1 d .
H17 H 0.6417 0.1066 0.2692 0.094 Uiso 1 1 calc R
C18 C 0.6128(2) 0.16279(17) 0.28312(9) 0.0708(11) Uani 1 1 d .
C19 C 0.6288(2) 0.21192(17) 0.30289(9) 0.0732(12) Uani 1 1 d .
H19 H 0.6037 0.2280 0.3044 0.088 Uiso 1 1 calc R
C20 C 0.68301(18) 0.23894(17) 0.32123(10) 0.0607(10) Uani 1 1 d .
C21 C 0.81724(19) 0.2411(2) 0.34510(12) 0.1020(15) Uani 1 1 d .
H21A H 0.8034 0.2002 0.3388 0.153 Uiso 1 1 calc R
H21B H 0.8295 0.2478 0.3705 0.153 Uiso 1 1 calc R
H21C H 0.8504 0.2667 0.3296 0.153 Uiso 1 1 calc R
C22 C 0.55481(18) 0.13234(17) 0.26401(10) 0.0756(11) Uani 1 1 d .
H22A H 0.5557 0.1054 0.2457 0.091 Uiso 1 1 calc R
H22B H 0.5241 0.1084 0.2819 0.091 Uiso 1 1 calc R
C23 C 0.5388(2) 0.17174(18) 0.24598(10) 0.0725(11) Uani 1 1 d .
C24 C 0.4827(2) 0.1644(2) 0.24982(11) 0.0862(13) Uani 1 1 d .
H24 H 0.4555 0.1337 0.2649 0.103 Uiso 1 1 calc R
C25 C 0.4651(2) 0.19908(19) 0.23288(12) 0.0852(13) Uani 1 1 d .
H25 H 0.4279 0.1952 0.2373 0.102 Uiso 1 1 calc R
C26 C 0.5066(2) 0.2423(2) 0.20777(10) 0.0815(13) Uani 1 1 d .
C27 C 0.5516(2) 0.3113(2) 0.16727(11) 0.0784(12) Uani 1 1 d .
C28 C 0.5613(2) 0.25100(19) 0.20451(10) 0.0742(12) Uani 1 1 d .
C29 C 0.57956(18) 0.21704(18) 0.22309(10) 0.0686(11) Uani 1 1 d .
H29 H 0.6183 0.2240 0.2205 0.082 Uiso 1 1 calc R
C30 C 0.4474(2) 0.2853(2) 0.18037(13) 0.1135(16) Uani 1 1 d .
H30A H 0.4193 0.2629 0.1995 0.170 Uiso 1 1 calc R
H30B H 0.4301 0.2692 0.1567 0.170 Uiso 1 1 calc R
H30C H 0.4572 0.3263 0.1817 0.170 Uiso 1 1 calc R
C31 C 0.5694(2) 0.3543(2) 0.13890(11) 0.0816(13) Uani 1 1 d .
C32 C 0.5392(2) 0.3817(2) 0.12771(12) 0.1007(15) Uani 1 1 d .
H32 H 0.5044 0.3745 0.1397 0.121 Uiso 1 1 calc R
C33 C 0.5608(3) 0.4200(2) 0.09854(15) 0.1165(18) Uani 1 1 d .
H33 H 0.5410 0.4396 0.0906 0.140 Uiso 1 1 calc R
C34 C 0.6074(3) 0.4288(2) 0.08222(12) 0.1138(18) Uani 1 1 d .
C35 C 0.6412(2) 0.4026(2) 0.09515(11) 0.0972(14) Uani 1 1 d .
H35 H 0.6771 0.4116 0.0839 0.117 Uiso 1 1 calc R
C36 C 0.6398(2) 0.4699(2) 0.04821(13) 0.139(2) Uani 1 1 d .
H36A H 0.6123 0.4590 0.0280 0.209 Uiso 1 1 calc R
H36B H 0.6728 0.4650 0.0410 0.209 Uiso 1 1 calc R
H36C H 0.6541 0.5107 0.0548 0.209 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3620 0.8100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.3880 6.5110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1560 0.1660 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0240 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Er1 N4 84.07(10) . 3_665
N4 Er1 N4 84.07(10) . 2_655
N4 Er1 N4 84.07(10) 3_665 2_655
N4 Er1 N3 63.00(11) . .
N4 Er1 N3 139.79(9) 3_665 .
N4 Er1 N3 70.87(9) 2_655 .
N4 Er1 N3 70.87(9) . 3_665
N4 Er1 N3 63.00(11) 3_665 3_665
N4 Er1 N3 139.79(9) 2_655 3_665
N3 Er1 N3 119.993(2) . 3_665
N4 Er1 N3 139.79(9) . 2_655
N4 Er1 N3 70.87(9) 3_665 2_655
N4 Er1 N3 63.00(11) 2_655 2_655
N3 Er1 N3 119.990(3) . 2_655
N3 Er1 N3 119.991(2) 3_665 2_655
N4 Er1 N1 141.00(11) . 2_655
N4 Er1 N1 78.88(10) 3_665 2_655
N4 Er1 N1 127.98(12) 2_655 2_655
N3 Er1 N1 141.31(9) . 2_655
N3 Er1 N1 70.13(10) 3_665 2_655
N3 Er1 N1 64.99(11) 2_655 2_655
N4 Er1 N1 127.98(12) . .
N4 Er1 N1 141.00(11) 3_665 .
N4 Er1 N1 78.88(10) 2_655 .
N3 Er1 N1 64.99(11) . .
N3 Er1 N1 141.31(9) 3_665 .
N3 Er1 N1 70.13(10) 2_655 .
N1 Er1 N1 84.46(10) 2_655 .
N4 Er1 N1 78.88(10) . 3_665
N4 Er1 N1 127.98(12) 3_665 3_665
N4 Er1 N1 141.00(11) 2_655 3_665
N3 Er1 N1 70.13(10) . 3_665
N3 Er1 N1 64.99(11) 3_665 3_665
N3 Er1 N1 141.31(9) 2_655 3_665
N1 Er1 N1 84.46(10) 2_655 3_665
N1 Er1 N1 84.46(10) . 3_665
N6 Cr1 N6 96.45(12) . 2_655
N6 Cr1 N6 96.45(12) . 3_665
N6 Cr1 N6 96.45(12) 2_655 3_665
N6 Cr1 N8 87.45(13) . 2_655
N6 Cr1 N8 78.82(14) 2_655 2_655
N6 Cr1 N8 174.21(14) 3_665 2_655
N6 Cr1 N8 174.21(14) . 3_665
N6 Cr1 N8 87.45(13) 2_655 3_665
N6 Cr1 N8 78.82(14) 3_665 3_665
N8 Cr1 N8 97.53(13) 2_655 3_665
N6 Cr1 N8 78.81(14) . .
N6 Cr1 N8 174.21(14) 2_655 .
N6 Cr1 N8 87.45(13) 3_665 .
N8 Cr1 N8 97.53(13) 2_655 .
N8 Cr1 N8 97.53(13) 3_665 .
C7 N1 C1 103.4(4) . .
C7 N1 Er1 111.6(3) . .
C1 N1 Er1 132.9(3) . .
C7 N2 C6 107.0(4) . .
C7 N2 C8 128.3(4) . .
C6 N2 C8 124.7(4) . .
C13 N3 C9 120.2(4) . .
C13 N3 Er1 120.7(3) . .
C9 N3 Er1 119.1(3) . .
C14 N4 C20 103.6(3) . .
C14 N4 Er1 115.7(2) . .
C20 N4 Er1 134.3(3) . .
C14 N5 C15 105.6(3) . .
C14 N5 C21 132.8(4) . .
C15 N5 C21 121.5(4) . .
C27 N6 C28 108.4(4) . .
C27 N6 Cr1 113.0(3) . .
C28 N6 Cr1 137.8(4) . .
C27 N7 C26 106.1(4) . .
C27 N7 C30 127.7(4) . .
C26 N7 C30 126.0(4) . .
C35 N8 C31 118.2(4) . .
C35 N8 Cr1 125.1(3) . .
C31 N8 Cr1 115.8(3) . .
C2 C1 C6 123.6(4) . .
C2 C1 N1 126.6(5) . .
C6 C1 N1 109.8(4) . .
C1 C2 C3 113.4(4) . .
C1 C2 H2 123.3 . .
C3 C2 H2 123.3 . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 123.3(5) . .
C5 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
C6 C5 C4 118.0(5) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C5 C6 C1 121.8(5) . .
C5 C6 N2 131.8(5) . .
C1 C6 N2 106.4(4) . .
N2 C7 N1 113.4(4) . .
N2 C7 C9 126.9(5) . .
N1 C7 C9 119.6(4) . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N3 C9 C10 121.5(4) . .
N3 C9 C7 113.8(4) . .
C10 C9 C7 124.1(4) . .
C9 C10 C11 118.7(4) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C10 C11 C12 120.1(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 118.3(4) . .
C11 C12 H12 120.9 . .
C13 C12 H12 120.9 . .
N3 C13 C12 121.0(4) . .
N3 C13 C14 112.8(4) . .
C12 C13 C14 125.8(4) . .
N4 C14 N5 113.9(4) . .
N4 C14 C13 119.7(4) . .
N5 C14 C13 126.3(4) . .
C20 C15 C16 123.5(4) . .
C20 C15 N5 105.8(4) . .
C16 C15 N5 130.7(4) . .
C17 C16 C15 115.1(4) . .
C17 C16 H16 122.5 . .
C15 C16 H16 122.5 . .
C16 C17 C18 125.4(4) . .
C16 C17 H17 117.3 . .
C18 C17 H17 117.3 . .
C19 C18 C17 116.6(4) . .
C19 C18 C22 120.7(4) . .
C17 C18 C22 122.7(4) . .
C18 C19 C20 119.5(4) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C15 C20 C19 119.9(4) . .
C15 C20 N4 111.1(4) . .
C19 C20 N4 129.0(4) . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C18 114.3(3) . .
C23 C22 H22A 108.7 . .
C18 C22 H22A 108.7 . .
C23 C22 H22B 108.7 . .
C18 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C29 118.7(4) . .
C24 C23 C22 121.0(4) . .
C29 C23 C22 120.2(4) . .
C25 C24 C23 123.4(4) . .
C25 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
C24 C25 C26 116.2(4) . .
C24 C25 H25 121.9 . .
C26 C25 H25 121.9 . .
C28 C26 N7 109.1(4) . .
C28 C26 C25 120.9(5) . .
N7 C26 C25 129.9(5) . .
N7 C27 N6 109.7(4) . .
N7 C27 C31 131.1(5) . .
N6 C27 C31 119.3(5) . .
C26 C28 N6 106.5(4) . .
C26 C28 C29 122.2(4) . .
N6 C28 C29 131.2(5) . .
C28 C29 C23 118.3(4) . .
C28 C29 H29 120.8 . .
C23 C29 H29 120.8 . .
N7 C30 H30A 109.5 . .
N7 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N7 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N8 C31 C32 122.7(4) . .
N8 C31 C27 111.6(4) . .
C32 C31 C27 125.7(5) . .
C31 C32 C33 118.5(5) . .
C31 C32 H32 120.7 . .
C33 C32 H32 120.7 . .
C34 C33 C32 120.3(5) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 121.3(5) . .
C33 C34 C36 129.2(6) . .
C35 C34 C36 109.4(5) . .
N8 C35 C34 118.8(5) . .
N8 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 N4 2.523(3) .
Er1 N4 2.523(3) 3_665
Er1 N4 2.523(3) 2_655
Er1 N3 2.552(3) .
Er1 N3 2.552(3) 3_665
Er1 N3 2.552(3) 2_655
Er1 N1 2.554(3) 2_655
Er1 N1 2.554(3) .
Er1 N1 2.554(3) 3_665
Cr1 N6 2.048(3) .
Cr1 N6 2.048(3) 2_655
Cr1 N6 2.048(3) 3_665
Cr1 N8 2.065(3) 2_655
Cr1 N8 2.065(3) 3_665
Cr1 N8 2.065(3) .
N1 C7 1.367(5) .
N1 C1 1.413(5) .
N2 C7 1.338(5) .
N2 C6 1.398(5) .
N2 C8 1.489(5) .
N3 C13 1.336(4) .
N3 C9 1.357(5) .
N4 C14 1.328(4) .
N4 C20 1.419(5) .
N5 C14 1.346(4) .
N5 C15 1.434(5) .
N5 C21 1.487(5) .
N6 C27 1.347(5) .
N6 C28 1.383(5) .
N7 C27 1.344(5) .
N7 C26 1.399(5) .
N7 C30 1.474(5) .
N8 C35 1.355(5) .
N8 C31 1.357(5) .
C1 C2 1.378(6) .
C1 C6 1.387(6) .
C2 C3 1.424(6) .
C2 H2 0.9500 .
C3 C4 1.408(7) .
C3 H3 0.9500 .
C4 C5 1.324(6) .
C4 H4 0.9500 .
C5 C6 1.321(6) .
C5 H5 0.9500 .
C7 C9 1.466(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.368(5) .
C10 C11 1.381(6) .
C10 H10 0.9500 .
C11 C12 1.394(5) .
C11 H11 0.9500 .
C12 C13 1.395(5) .
C12 H12 0.9500 .
C13 C14 1.454(5) .
C15 C20 1.340(5) .
C15 C16 1.387(5) .
C16 C17 1.336(5) .
C16 H16 0.9500 .
C17 C18 1.427(5) .
C17 H17 0.9500 .
C18 C19 1.359(5) .
C18 C22 1.503(5) .
C19 C20 1.414(5) .
C19 H19 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.465(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.402(6) .
C23 C29 1.420(5) .
C24 C25 1.370(5) .
C24 H24 0.9500 .
C25 C26 1.454(6) .
C25 H25 0.9500 .
C26 C28 1.349(5) .
C27 C31 1.440(6) .
C28 C29 1.394(5) .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.382(6) .
C32 C33 1.390(6) .
C32 H32 0.9500 .
C33 C34 1.283(6) .
C33 H33 0.9500 .
C34 C35 1.457(7) .
C34 C36 1.599(7) .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.004 -0.002 14883 4930 ' '
2 0.667 0.333 0.500 16 1 ' '
3 0.667 0.333 0.267 15 1 ' '
4 0.667 0.333 0.733 15 1 ' '
5 0.333 0.667 0.267 15 1 ' '
6 0.333 0.667 0.500 16 1 ' '
7 0.333 0.667 0.733 15 1 ' '
