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

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

data_acmacrocycle_a
_database_code_depnum_ccdc_archive 'CCDC 1891995'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H150 N6 O6 Te6, 4(C7 H8)'
_chemical_formula_sum            'C136 H182 N6 O6 Te6'
_chemical_formula_weight         2762.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.067(2)
_cell_length_b                   20.129(2)
_cell_length_c                   16.9559(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.272(3)
_cell_angle_gamma                90
_cell_volume                     6480.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.504
_cell_measurement_theta_min      2.291
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0500 before and 0.0439 after correction. The Ratio of minimum to maximum transmission is 0.9341. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            190828
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11027
_reflns_number_total             13244
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         13244
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+17.0378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C0AA(0.5) H0AB(0.5) H0AC(0.5) H0AD(0.5) C1AA(0.5) H1AB(0.5)
 H1AC(0.5) H1AD(0.5) C2AA(0.5) H2AB(0.5) H2AC(0.5) H2AD(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C5A(0.5) H5AA(0.5)
 H5AB(0.5) H5AC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C2(H2), C00I(H00I), C6(H6), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C10(H10), C01B(H01J), C01N(H4AA),
 C01P(H6AA), C01R(H9AA), C01S(H0BA), C01U(H2BA), C01V(H3BA), C01W(H4BA),
 C01Y(H5BA), C01Z(H1BA), C020(H020)
4.b Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00D), C011(H01A,H01B,H01C), C016(H01D,H01E,H01F), C4(H4A,H4B,
 H4C), C018(H01G,H01H,H01I), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C01D(H01K,
 H01L,H01M), C01E(H01N,H01O,H01P), C01F(H01Q,H01R,H01S), C01G(H01T,H01U,H01V),
 C01H(H01W,H01X,H01Y), C01I(H01Z,H,HA), C01K(H01,HB,HC), C01L(H0AA,HD,HE),
 C01M(H1AA,HF,HG), C01Q(H2AA,HH,HI), C01T(H3AA,HJ,HK), C021(H02D,H02E,H02F),
 C022(H02A,H02B,H02C), C0AA(H0AB,H0AC,H0AD), C1AA(H1AB,H1AC,H1AD), C2AA(H2AB,
 H2AC,H2AD), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te 0.56562(2) 0.41833(2) 0.68511(2) 0.01766(5) Uani 1 1 d . U . . .
Te1 Te 0.37061(2) 0.42737(2) 0.61472(2) 0.01773(5) Uani 1 1 d . U . . .
Te3 Te 0.68605(2) 0.53769(2) 0.60088(2) 0.01755(5) Uani 1 1 d . U . . .
O1 O 0.50351(10) 0.32952(11) 0.65277(13) 0.0215(5) Uani 1 1 d . U . . .
O2 O 0.65497(11) 0.55552(10) 0.71962(13) 0.0209(5) Uani 1 1 d . U . . .
O3 O 0.71399(11) 0.50084(11) 0.41819(12) 0.0212(5) Uani 1 1 d . U . . .
N1 N 0.43204(13) 0.33651(12) 0.64883(15) 0.0176(5) Uani 1 1 d . U . . .
N3 N 0.73806(13) 0.49871(12) 0.49612(15) 0.0186(5) Uani 1 1 d . U . . .
N2 N 0.62491(13) 0.50078(12) 0.75151(16) 0.0188(5) Uani 1 1 d . U . . .
C1 C 0.29302(15) 0.35617(15) 0.63050(17) 0.0162(6) Uani 1 1 d . U . . .
C00B C 0.52133(15) 0.33522(15) 0.83056(17) 0.0175(6) Uani 1 1 d . U . . .
C00C C 0.45029(15) 0.33931(15) 0.84390(17) 0.0173(6) Uani 1 1 d . U . . .
H00C H 0.4256 0.3783 0.8315 0.021 Uiso 1 1 calc R . . . .
C00D C 0.41572(16) 0.28574(15) 0.87548(18) 0.0185(6) Uani 1 1 d . U . . .
C5 C 0.55808(16) 0.39566(15) 0.80463(18) 0.0190(6) Uani 1 1 d . U . . .
C9 C 0.77800(16) 0.49138(14) 0.65209(19) 0.0193(6) Uani 1 1 d . U . . .
C00G C 0.17811(16) 0.36059(14) 0.54710(18) 0.0177(6) Uani 1 1 d . U . . .
H00G H 0.2018 0.3487 0.5037 0.021 Uiso 1 1 calc R . . . .
C2 C 0.31939(16) 0.29560(15) 0.65040(17) 0.0182(6) Uani 1 1 d . U . . .
H2 H 0.2887 0.2607 0.6579 0.022 Uiso 1 1 calc R . . . .
C00I C 0.55790(16) 0.27632(15) 0.84706(19) 0.0209(6) Uani 1 1 d . U . . .
H00I H 0.6052 0.2738 0.8379 0.025 Uiso 1 1 calc R . . . .
C00J C 0.00309(17) 0.30676(16) 0.4682(2) 0.0252(7) Uani 1 1 d . U . . .
H00A H 0.0236 0.2649 0.4847 0.038 Uiso 1 1 calc GR . . . .
H00B H -0.0249 0.3013 0.4186 0.038 Uiso 1 1 calc GR . . . .
H00D H -0.0262 0.3224 0.5075 0.038 Uiso 1 1 calc GR . . . .
C00K C 0.21602(15) 0.37030(15) 0.62061(18) 0.0178(6) Uani 1 1 d . U . . .
C00L C 0.82513(17) 0.37760(17) 0.9175(2) 0.0267(7) Uani 1 1 d . U . . .
C00M C 0.10551(15) 0.36854(14) 0.53814(17) 0.0163(6) Uani 1 1 d . U . . .
C00N C 0.82495(16) 0.44074(16) 0.86611(19) 0.0216(7) Uani 1 1 d . U . . .
C3 C 0.39450(16) 0.28397(14) 0.66018(17) 0.0167(6) Uani 1 1 d . U . . .
C7 C 0.62671(15) 0.49647(15) 0.82800(19) 0.0188(6) Uani 1 1 d . U . . .
C00Q C 0.06166(16) 0.35735(16) 0.45833(19) 0.0220(7) Uani 1 1 d . U . . .
C6 C 0.59087(16) 0.43919(15) 0.8560(2) 0.0204(6) Uani 1 1 d . U . . .
H6 H 0.5904 0.4322 0.9102 0.024 Uiso 1 1 calc R . . . .
C00S C 0.18068(16) 0.38837(16) 0.68545(18) 0.0216(7) Uani 1 1 d . U . . .
H00S H 0.2061 0.3949 0.7343 0.026 Uiso 1 1 calc R . . . .
C00T C 0.10734(16) 0.39694(15) 0.67867(19) 0.0210(6) Uani 1 1 d . U . . .
C00U C 0.45436(16) 0.22745(16) 0.89104(19) 0.0218(7) Uani 1 1 d . U . . .
H00U H 0.4318 0.1913 0.9117 0.026 Uiso 1 1 calc R . . . .
C00V C 0.80104(16) 0.43852(15) 0.78533(19) 0.0210(6) Uani 1 1 d . U . . .
H00V H 0.7854 0.3984 0.7628 0.025 Uiso 1 1 calc R . . . .
C00W C 0.07160(16) 0.38710(15) 0.60469(18) 0.0189(6) Uani 1 1 d . U . . .
H00W H 0.0230 0.3931 0.5989 0.023 Uiso 1 1 calc R . . . .
C00X C 0.85048(16) 0.50083(16) 0.89647(19) 0.0226(7) Uani 1 1 d . U . . .
H00X H 0.8681 0.5027 0.9494 0.027 Uiso 1 1 calc R . . . .
C10 C 0.81609(16) 0.46140(16) 0.59908(19) 0.0223(7) Uani 1 1 d . U . . .
H10 H 0.8571 0.4389 0.6169 0.027 Uiso 1 1 calc R . . . .
C00Z C 0.52504(17) 0.22081(15) 0.87712(19) 0.0222(7) Uani 1 1 d . U . . .
C010 C 0.33887(16) 0.28951(16) 0.89478(19) 0.0216(7) Uani 1 1 d . U . . .
C011 C 0.30773(17) 0.35880(17) 0.8798(2) 0.0287(8) Uani 1 1 d . U . . .
H01A H 0.3339 0.3904 0.9133 0.043 Uiso 1 1 calc GR . . . .
H01B H 0.2594 0.3589 0.8915 0.043 Uiso 1 1 calc GR . . . .
H01C H 0.3104 0.3707 0.8254 0.043 Uiso 1 1 calc GR . . . .
C012 C 0.80030(15) 0.49522(15) 0.73829(19) 0.0196(6) Uani 1 1 d . U . . .
C013 C 0.06978(17) 0.41364(19) 0.7529(2) 0.0277(7) Uani 1 1 d . U . . .
C11 C 0.79442(16) 0.46351(16) 0.51550(19) 0.0224(7) Uani 1 1 d . U . . .
C015 C 0.85104(16) 0.55900(15) 0.85113(19) 0.0204(6) Uani 1 1 d . U . . .
C016 C 0.75442(19) 0.34112(19) 0.9034(2) 0.0367(9) Uani 1 1 d . U . . .
H01D H 0.7172 0.3699 0.9168 0.055 Uiso 1 1 calc GR . . . .
H01E H 0.7553 0.3021 0.9360 0.055 Uiso 1 1 calc GR . . . .
H01F H 0.7466 0.3286 0.8487 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.42760(17) 0.21845(15) 0.6813(2) 0.0233(7) Uani 1 1 d . U . . .
H4A H 0.4487 0.2009 0.6364 0.035 Uiso 1 1 calc GR . . . .
H4B H 0.3923 0.1882 0.6964 0.035 Uiso 1 1 calc GR . . . .
H4C H 0.4632 0.2241 0.7246 0.035 Uiso 1 1 calc GR . . . .
C018 C -0.00896(17) 0.42746(18) 0.7342(2) 0.0279(7) Uani 1 1 d . U . . .
H01G H -0.0152 0.4641 0.6979 0.042 Uiso 1 1 calc GR . . . .
H01H H -0.0295 0.4383 0.7822 0.042 Uiso 1 1 calc GR . . . .
H01I H -0.0316 0.3887 0.7107 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.83220(19) 0.4295(2) 0.4531(2) 0.0362(9) Uani 1 1 d . U . . .
H12A H 0.8014 0.3977 0.4257 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.8731 0.4072 0.4775 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.8464 0.4619 0.4161 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.66236(17) 0.54697(16) 0.88272(19) 0.0236(7) Uani 1 1 d . U . . .
H8A H 0.7060 0.5601 0.8633 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.6715 0.5281 0.9346 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.6324 0.5851 0.8853 0.035 Uiso 1 1 calc GR . . . .
C01B C 0.82485(16) 0.55536(16) 0.77224(19) 0.0219(7) Uani 1 1 d . U . . .
H01J H 0.8235 0.5935 0.7412 0.026 Uiso 1 1 calc R . . . .
C01C C 0.87993(17) 0.62355(17) 0.8906(2) 0.0264(7) Uani 1 1 d . U . . .
C01D C 0.02899(19) 0.42345(17) 0.4288(2) 0.0329(8) Uani 1 1 d . U . . .
H01K H -0.0002 0.4162 0.3803 0.049 Uiso 1 1 calc GR . . . .
H01L H 0.0658 0.4543 0.4195 0.049 Uiso 1 1 calc GR . . . .
H01M H 0.0010 0.4413 0.4680 0.049 Uiso 1 1 calc GR . . . .
C01E C 0.07785(19) 0.3533(2) 0.8095(2) 0.0395(9) Uani 1 1 d . U . . .
H01N H 0.0554 0.3153 0.7841 0.059 Uiso 1 1 calc GR . . . .
H01O H 0.0562 0.3632 0.8571 0.059 Uiso 1 1 calc GR . . . .
H01P H 0.1270 0.3441 0.8224 0.059 Uiso 1 1 calc GR . . . .
C01F C 0.8380(2) 0.3934(2) 1.0065(2) 0.0412(9) Uani 1 1 d . U . . .
H01Q H 0.8836 0.4134 1.0173 0.062 Uiso 1 1 calc GR . . . .
H01R H 0.8359 0.3531 1.0365 0.062 Uiso 1 1 calc GR . . . .
H01S H 0.8025 0.4236 1.0212 0.062 Uiso 1 1 calc GR . . . .
C01G C 0.8740(2) 0.68302(18) 0.8348(2) 0.0383(9) Uani 1 1 d . U . . .
H01T H 0.9029 0.6758 0.7922 0.057 Uiso 1 1 calc GR . . . .
H01U H 0.8895 0.7223 0.8634 0.057 Uiso 1 1 calc GR . . . .
H01V H 0.8259 0.6884 0.8138 0.057 Uiso 1 1 calc GR . . . .
C01H C 0.33499(19) 0.2721(2) 0.9825(2) 0.0327(8) Uani 1 1 d . U . . .
H01W H 0.3544 0.2287 0.9929 0.049 Uiso 1 1 calc GR . . . .
H01X H 0.2867 0.2728 0.9944 0.049 Uiso 1 1 calc GR . . . .
H01Y H 0.3614 0.3041 1.0150 0.049 Uiso 1 1 calc GR . . . .
C01I C 0.8841(2) 0.33159(19) 0.8950(3) 0.0383(9) Uani 1 1 d . U . . .
H01Z H 0.8769 0.3212 0.8396 0.057 Uiso 1 1 calc GR . . . .
H H 0.8837 0.2914 0.9254 0.057 Uiso 1 1 calc GR . . . .
HA H 0.9287 0.3534 0.9059 0.057 Uiso 1 1 calc GR . . . .
C01J C 0.56449(17) 0.15466(16) 0.8914(2) 0.0273(7) Uani 1 1 d . U . . .
C01K C 0.95705(19) 0.61350(19) 0.9217(2) 0.0367(9) Uani 1 1 d . U . . .
H01 H 0.9603 0.5788 0.9607 0.055 Uiso 1 1 calc GR . . . .
HB H 0.9754 0.6540 0.9453 0.055 Uiso 1 1 calc GR . . . .
HC H 0.9839 0.6014 0.8787 0.055 Uiso 1 1 calc GR . . . .
C01L C 0.29385(18) 0.23920(18) 0.8445(2) 0.0307(8) Uani 1 1 d . U . . .
H0AA H 0.2946 0.2500 0.7895 0.046 Uiso 1 1 calc GR . . . .
HD H 0.2463 0.2408 0.8586 0.046 Uiso 1 1 calc GR . . . .
HE H 0.3126 0.1953 0.8540 0.046 Uiso 1 1 calc GR . . . .
C01M C 0.10697(19) 0.3302(2) 0.3957(2) 0.0385(9) Uani 1 1 d . U . . .
H1AA H 0.1274 0.2886 0.4133 0.058 Uiso 1 1 calc GR . . . .
HF H 0.1438 0.3614 0.3875 0.058 Uiso 1 1 calc GR . . . .
HG H 0.0782 0.3237 0.3468 0.058 Uiso 1 1 calc GR . . . .
C01N C 0.3443(2) 0.6291(2) 0.8994(3) 0.0437(10) Uani 1 1 d . U . . .
H4AA H 0.3009 0.6506 0.8931 0.052 Uiso 1 1 calc R . . . .
C01O C 0.3525(2) 0.56930(18) 0.8615(3) 0.0396(9) Uani 1 1 d . U . . .
C01P C 0.4630(2) 0.6265(2) 0.9575(2) 0.0458(10) Uani 1 1 d . U . . .
H6AA H 0.5002 0.6457 0.9889 0.055 Uiso 1 1 calc R . . . .
C01Q C 0.1032(2) 0.4748(2) 0.7943(3) 0.0515(12) Uani 1 1 d . U . . .
H2AA H 0.1521 0.4663 0.8094 0.077 Uiso 1 1 calc GR . . . .
HH H 0.0796 0.4845 0.8406 0.077 Uiso 1 1 calc GR . . . .
HI H 0.0987 0.5121 0.7588 0.077 Uiso 1 1 calc GR . . . .
C01R C 0.3993(2) 0.6578(2) 0.9466(3) 0.0498(11) Uani 1 1 d . U . . .
H9AA H 0.3928 0.6985 0.9709 0.060 Uiso 1 1 calc R . . . .
C01S C 0.4714(2) 0.5666(2) 0.9215(3) 0.0539(12) Uani 1 1 d . U . . .
H0BA H 0.5144 0.5446 0.9293 0.065 Uiso 1 1 calc R . . . .
C01T C 0.8368(2) 0.6405(2) 0.9614(2) 0.0403(9) Uani 1 1 d . U . . .
H3AA H 0.7881 0.6463 0.9425 0.061 Uiso 1 1 calc GR . . . .
HJ H 0.8545 0.6807 0.9862 0.061 Uiso 1 1 calc GR . . . .
HK H 0.8410 0.6048 0.9992 0.061 Uiso 1 1 calc GR . . . .
C01U C 0.9201(3) 0.1936(2) 0.7277(3) 0.0544(11) Uani 1 1 d . U . . .
H2BA H 0.9614 0.1723 0.7472 0.065 Uiso 1 1 calc R . . . .
C01V C 0.8605(3) 0.1789(3) 0.7567(3) 0.0610(13) Uani 1 1 d . U . . .
H3BA H 0.8594 0.1461 0.7952 0.073 Uiso 1 1 calc R . . . .
C01W C 0.8599(2) 0.2719(2) 0.6383(3) 0.0516(11) Uani 1 1 d . U . . .
H4BA H 0.8606 0.3016 0.5964 0.062 Uiso 1 1 calc R . . . .
C01X C 0.7973(3) 0.2597(2) 0.6693(3) 0.0617(13) Uani 1 1 d . U . . .
C01Y C 0.7967(3) 0.2138(3) 0.7289(3) 0.0641(13) Uani 1 1 d . U . . .
H5BA H 0.7550 0.2051 0.7516 0.077 Uiso 1 1 calc R . . . .
C01Z C 0.4173(2) 0.5387(2) 0.8741(3) 0.0560(12) Uani 1 1 d . U . . .
H1BA H 0.4244 0.4981 0.8498 0.067 Uiso 1 1 calc R . . . .
C020 C 0.9222(3) 0.2413(2) 0.6674(3) 0.0542(11) Uani 1 1 d . U . . .
H020 H 0.9645 0.2521 0.6473 0.065 Uiso 1 1 calc R . . . .
C021 C 0.7321(3) 0.2949(3) 0.6361(4) 0.088(2) Uani 1 1 d . U . . .
H02D H 0.7427 0.3408 0.6275 0.132 Uiso 1 1 calc GR . . . .
H02E H 0.6967 0.2917 0.6727 0.132 Uiso 1 1 calc GR . . . .
H02F H 0.7150 0.2748 0.5866 0.132 Uiso 1 1 calc GR . . . .
C022 C 0.2933(3) 0.5392(3) 0.8089(4) 0.0693(15) Uani 1 1 d . U . . .
H02A H 0.2776 0.4993 0.8329 0.104 Uiso 1 1 calc GR . . . .
H02B H 0.3094 0.5289 0.7584 0.104 Uiso 1 1 calc GR . . . .
H02C H 0.2550 0.5703 0.8020 0.104 Uiso 1 1 calc GR . . . .
C0AA C 0.5187(4) 0.1006(3) 0.9323(5) 0.0323(16) Uani 0.5 1 d . U P A 1
H0AB H 0.5024 0.1190 0.9795 0.048 Uiso 0.5 1 calc GR . P A 1
H0AC H 0.5472 0.0622 0.9456 0.048 Uiso 0.5 1 calc GR . P A 1
H0AD H 0.4791 0.0882 0.8963 0.048 Uiso 0.5 1 calc GR . P A 1
C1AA C 0.5871(5) 0.1292(4) 0.8189(5) 0.0411(19) Uani 0.5 1 d . U P A 1
H1AB H 0.5468 0.1212 0.7819 0.062 Uiso 0.5 1 calc GR . P A 1
H1AC H 0.6123 0.0883 0.8293 0.062 Uiso 0.5 1 calc GR . P A 1
H1AD H 0.6174 0.1609 0.7969 0.062 Uiso 0.5 1 calc GR . P A 1
C2AA C 0.6270(4) 0.1662(4) 0.9580(5) 0.0400(19) Uani 0.5 1 d . U P A 1
H2AB H 0.6590 0.1984 0.9402 0.060 Uiso 0.5 1 calc GR . P A 1
H2AC H 0.6514 0.1250 0.9691 0.060 Uiso 0.5 1 calc GR . P A 1
H2AD H 0.6084 0.1820 1.0053 0.060 Uiso 0.5 1 calc GR . P A 1
C8A C 0.5552(5) 0.1272(4) 0.9672(5) 0.047(2) Uani 0.5 1 d . U P A 2
H8AA H 0.5682 0.1596 1.0075 0.070 Uiso 0.5 1 calc GR . P A 2
H8AB H 0.5844 0.0886 0.9758 0.070 Uiso 0.5 1 calc GR . P A 2
H8AC H 0.5068 0.1150 0.9693 0.070 Uiso 0.5 1 calc GR . P A 2
C7A C 0.6443(4) 0.1609(4) 0.8787(6) 0.049(2) Uani 0.5 1 d . U P A 2
H7AA H 0.6491 0.1762 0.8258 0.073 Uiso 0.5 1 calc GR . P A 2
H7AB H 0.6665 0.1183 0.8863 0.073 Uiso 0.5 1 calc GR . P A 2
H7AC H 0.6663 0.1920 0.9160 0.073 Uiso 0.5 1 calc GR . P A 2
C5A C 0.5342(5) 0.1065(4) 0.8213(5) 0.0426(19) Uani 0.5 1 d . U P A 2
H5AA H 0.4841 0.1028 0.8216 0.064 Uiso 0.5 1 calc GR . P A 2
H5AB H 0.5553 0.0633 0.8286 0.064 Uiso 0.5 1 calc GR . P A 2
H5AC H 0.5452 0.1245 0.7714 0.064 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 O1 2.186(2) . ?
Te2 N2 2.251(3) . ?
Te2 C5 2.095(3) . ?
Te1 O3 2.199(2) 3_666 ?
Te1 N1 2.220(3) . ?
Te1 C1 2.094(3) . ?
Te3 O2 2.180(2) . ?
Te3 N3 2.253(3) . ?
Te3 C9 2.102(3) . ?
O1 N1 1.365(3) . ?
O2 N2 1.376(3) . ?
O3 Te1 2.199(2) 3_666 ?
O3 N3 1.359(3) . ?
N1 C3 1.301(4) . ?
N3 C11 1.304(4) . ?
N2 C7 1.297(4) . ?
C1 C2 1.350(4) . ?
C1 C00K 1.490(4) . ?
C00B C00C 1.396(4) . ?
C00B C5 1.490(4) . ?
C00B C00I 1.391(4) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.396(4) . ?
C00D C00U 1.398(4) . ?
C00D C010 1.532(4) . ?
C5 C6 1.348(4) . ?
C9 C10 1.349(4) . ?
C9 C012 1.486(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.396(4) . ?
C00G C00M 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.446(4) . ?
C00I H00I 0.9300 . ?
C00I C00Z 1.400(4) . ?
C00J H00A 0.9600 . ?
C00J H00B 0.9600 . ?
C00J H00D 0.9600 . ?
C00J C00Q 1.532(4) . ?
C00K C00S 1.390(4) . ?
C00L C00N 1.541(4) . ?
C00L C016 1.535(5) . ?
C00L C01F 1.540(5) . ?
C00L C01I 1.532(5) . ?
C00M C00Q 1.541(4) . ?
C00M C00W 1.402(4) . ?
C00N C00V 1.404(5) . ?
C00N C00X 1.385(5) . ?
C3 C4 1.492(4) . ?
C7 C6 1.443(4) . ?
C7 C8 1.497(4) . ?
C00Q C01D 1.534(4) . ?
C00Q C01M 1.531(5) . ?
C6 H6 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.403(4) . ?
C00T C00W 1.386(4) . ?
C00T C013 1.541(4) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.396(5) . ?
C00V H00V 0.9300 . ?
C00V C012 1.392(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C015 1.401(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.440(5) . ?
C00Z C01J 1.538(4) . ?
C010 C011 1.528(4) . ?
C010 C01H 1.536(4) . ?
C010 C01L 1.534(5) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 C01B 1.402(4) . ?
C013 C018 1.531(4) . ?
C013 C01E 1.547(5) . ?
C013 C01Q 1.527(5) . ?
C11 C12 1.499(5) . ?
C015 C01B 1.386(4) . ?
C015 C01C 1.540(4) . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C01B H01J 0.9300 . ?
C01C C01G 1.523(5) . ?
C01C C01K 1.529(5) . ?
C01C C01T 1.554(5) . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01D H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01E H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C01F H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01G H01U 0.9600 . ?
C01G H01V 0.9600 . ?
C01H H01W 0.9600 . ?
C01H H01X 0.9600 . ?
C01H H01Y 0.9600 . ?
C01I H01Z 0.9600 . ?
C01I H 0.9600 . ?
C01I HA 0.9600 . ?
C01J C0AA 1.592(8) . ?
C01J C1AA 1.435(8) . ?
C01J C2AA 1.582(8) . ?
C01J C8A 1.424(9) . ?
C01J C7A 1.562(8) . ?
C01J C5A 1.601(9) . ?
C01K H01 0.9600 . ?
C01K HB 0.9600 . ?
C01K HC 0.9600 . ?
C01L H0AA 0.9600 . ?
C01L HD 0.9600 . ?
C01L HE 0.9600 . ?
C01M H1AA 0.9600 . ?
C01M HF 0.9600 . ?
C01M HG 0.9600 . ?
C01N H4AA 0.9300 . ?
C01N C01O 1.381(6) . ?
C01N C01R 1.386(6) . ?
C01O C01Z 1.379(6) . ?
C01O C022 1.500(6) . ?
C01P H6AA 0.9300 . ?
C01P C01R 1.366(6) . ?
C01P C01S 1.367(6) . ?
C01Q H2AA 0.9600 . ?
C01Q HH 0.9600 . ?
C01Q HI 0.9600 . ?
C01R H9AA 0.9300 . ?
C01S H0BA 0.9300 . ?
C01S C01Z 1.369(7) . ?
C01T H3AA 0.9600 . ?
C01T HJ 0.9600 . ?
C01T HK 0.9600 . ?
C01U H2BA 0.9300 . ?
C01U C01V 1.314(7) . ?
C01U C020 1.405(7) . ?
C01V H3BA 0.9300 . ?
C01V C01Y 1.446(8) . ?
C01W H4BA 0.9300 . ?
C01W C01X 1.370(7) . ?
C01W C020 1.388(6) . ?
C01X C01Y 1.370(7) . ?
C01X C021 1.496(7) . ?
C01Y H5BA 0.9300 . ?
C01Z H1BA 0.9300 . ?
C020 H020 0.9300 . ?
C021 H02D 0.9600 . ?
C021 H02E 0.9600 . ?
C021 H02F 0.9600 . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA H0AD 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AA H2AD 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Te2 N2 164.58(9) . . ?
C5 Te2 O1 88.90(10) . . ?
C5 Te2 N2 75.69(11) . . ?
O3 Te1 N1 164.75(8) 3_666 . ?
C1 Te1 O3 88.38(10) . 3_666 ?
C1 Te1 N1 76.41(10) . . ?
O2 Te3 N3 164.14(9) . . ?
C9 Te3 O2 88.78(11) . . ?
C9 Te3 N3 76.14(11) . . ?
N1 O1 Te2 116.30(16) . . ?
N2 O2 Te3 112.92(16) . . ?
N3 O3 Te1 116.22(17) . 3_666 ?
O1 N1 Te1 126.73(18) . . ?
C3 N1 Te1 115.1(2) . . ?
C3 N1 O1 118.0(2) . . ?
O3 N3 Te3 128.43(18) . . ?
C11 N3 Te3 113.8(2) . . ?
C11 N3 O3 117.3(3) . . ?
O2 N2 Te2 127.04(18) . . ?
C7 N2 Te2 114.6(2) . . ?
C7 N2 O2 118.2(2) . . ?
C2 C1 Te1 113.5(2) . . ?
C2 C1 C00K 122.8(3) . . ?
C00K C1 Te1 123.7(2) . . ?
C00C C00B C5 119.3(3) . . ?
C00I C00B C00C 119.6(3) . . ?
C00I C00B C5 121.0(3) . . ?
C00B C00C H00C 119.5 . . ?
C00D C00C C00B 121.1(3) . . ?
C00D C00C H00C 119.5 . . ?
C00C C00D C00U 117.5(3) . . ?
C00C C00D C010 122.6(3) . . ?
C00U C00D C010 119.9(3) . . ?
C00B C5 Te2 122.6(2) . . ?
C6 C5 Te2 114.5(2) . . ?
C6 C5 C00B 122.9(3) . . ?
C10 C9 Te3 113.8(2) . . ?
C10 C9 C012 123.8(3) . . ?
C012 C9 Te3 122.4(2) . . ?
C00K C00G H00G 119.6 . . ?
C00M C00G H00G 119.6 . . ?
C00M C00G C00K 120.7(3) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C00B C00I H00I 119.3 . . ?
C00B C00I C00Z 121.4(3) . . ?
C00Z C00I H00I 119.3 . . ?
H00A C00J H00B 109.5 . . ?
H00A C00J H00D 109.5 . . ?
H00B C00J H00D 109.5 . . ?
C00Q C00J H00A 109.5 . . ?
C00Q C00J H00B 109.5 . . ?
C00Q C00J H00D 109.5 . . ?
C00G C00K C1 119.9(3) . . ?
C00S C00K C1 120.4(3) . . ?
C00S C00K C00G 119.6(3) . . ?
C016 C00L C00N 110.5(3) . . ?
C016 C00L C01F 108.0(3) . . ?
C01F C00L C00N 112.1(3) . . ?
C01I C00L C00N 108.7(3) . . ?
C01I C00L C016 109.1(3) . . ?
C01I C00L C01F 108.4(3) . . ?
C00G C00M C00Q 122.3(3) . . ?
C00G C00M C00W 118.2(3) . . ?
C00W C00M C00Q 119.5(3) . . ?
C00V C00N C00L 120.6(3) . . ?
C00X C00N C00L 121.8(3) . . ?
C00X C00N C00V 117.5(3) . . ?
N1 C3 C2 113.8(3) . . ?
N1 C3 C4 121.9(3) . . ?
C2 C3 C4 124.3(3) . . ?
N2 C7 C6 114.4(3) . . ?
N2 C7 C8 122.9(3) . . ?
C6 C7 C8 122.7(3) . . ?
C00J C00Q C00M 110.1(3) . . ?
C00J C00Q C01D 109.5(3) . . ?
C01D C00Q C00M 109.4(3) . . ?
C01M C00Q C00J 107.6(3) . . ?
C01M C00Q C00M 111.5(3) . . ?
C01M C00Q C01D 108.7(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C00K C00S H00S 119.4 . . ?
C00K C00S C00T 121.3(3) . . ?
C00T C00S H00S 119.4 . . ?
C00S C00T C013 119.6(3) . . ?
C00W C00T C00S 117.4(3) . . ?
C00W C00T C013 122.9(3) . . ?
C00D C00U H00U 118.4 . . ?
C00Z C00U C00D 123.3(3) . . ?
C00Z C00U H00U 118.4 . . ?
C00N C00V H00V 119.4 . . ?
C012 C00V C00N 121.2(3) . . ?
C012 C00V H00V 119.4 . . ?
C00M C00W H00W 118.6 . . ?
C00T C00W C00M 122.8(3) . . ?
C00T C00W H00W 118.6 . . ?
C00N C00X H00X 118.5 . . ?
C00N C00X C015 123.1(3) . . ?
C015 C00X H00X 118.5 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C00I C00Z C01J 121.3(3) . . ?
C00U C00Z C00I 117.2(3) . . ?
C00U C00Z C01J 121.5(3) . . ?
C00D C010 C01H 109.1(3) . . ?
C00D C010 C01L 110.2(3) . . ?
C011 C010 C00D 112.0(3) . . ?
C011 C010 C01H 108.4(3) . . ?
C011 C010 C01L 108.8(3) . . ?
C01L C010 C01H 108.3(3) . . ?
C010 C011 H01A 109.5 . . ?
C010 C011 H01B 109.5 . . ?
C010 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00V C012 C9 120.5(3) . . ?
C00V C012 C01B 119.2(3) . . ?
C01B C012 C9 120.2(3) . . ?
C00T C013 C01E 108.0(3) . . ?
C018 C013 C00T 113.0(3) . . ?
C018 C013 C01E 108.1(3) . . ?
C01Q C013 C00T 110.2(3) . . ?
C01Q C013 C018 107.9(3) . . ?
C01Q C013 C01E 109.5(3) . . ?
N3 C11 C10 114.8(3) . . ?
N3 C11 C12 120.6(3) . . ?
C10 C11 C12 124.6(3) . . ?
C00X C015 C01C 119.1(3) . . ?
C01B C015 C00X 117.7(3) . . ?
C01B C015 C01C 123.1(3) . . ?
C00L C016 H01D 109.5 . . ?
C00L C016 H01E 109.5 . . ?
C00L C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C013 C018 H01G 109.5 . . ?
C013 C018 H01H 109.5 . . ?
C013 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C012 C01B H01J 119.4 . . ?
C015 C01B C012 121.3(3) . . ?
C015 C01B H01J 119.4 . . ?
C015 C01C C01T 109.1(3) . . ?
C01G C01C C015 113.0(3) . . ?
C01G C01C C01K 109.4(3) . . ?
C01G C01C C01T 107.1(3) . . ?
C01K C01C C015 109.4(3) . . ?
C01K C01C C01T 108.8(3) . . ?
C00Q C01D H01K 109.5 . . ?
C00Q C01D H01L 109.5 . . ?
C00Q C01D H01M 109.5 . . ?
H01K C01D H01L 109.5 . . ?
H01K C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
C013 C01E H01N 109.5 . . ?
C013 C01E H01O 109.5 . . ?
C013 C01E H01P 109.5 . . ?
H01N C01E H01O 109.5 . . ?
H01N C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
C00L C01F H01Q 109.5 . . ?
C00L C01F H01R 109.5 . . ?
C00L C01F H01S 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
H01Q C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C01C C01G H01T 109.5 . . ?
C01C C01G H01U 109.5 . . ?
C01C C01G H01V 109.5 . . ?
H01T C01G H01U 109.5 . . ?
H01T C01G H01V 109.5 . . ?
H01U C01G H01V 109.5 . . ?
C010 C01H H01W 109.5 . . ?
C010 C01H H01X 109.5 . . ?
C010 C01H H01Y 109.5 . . ?
H01W C01H H01X 109.5 . . ?
H01W C01H H01Y 109.5 . . ?
H01X C01H H01Y 109.5 . . ?
C00L C01I H01Z 109.5 . . ?
C00L C01I H 109.5 . . ?
C00L C01I HA 109.5 . . ?
H01Z C01I H 109.5 . . ?
H01Z C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
C00Z C01J C0AA 112.4(4) . . ?
C00Z C01J C2AA 108.1(4) . . ?
C00Z C01J C7A 112.2(4) . . ?
C00Z C01J C5A 105.6(4) . . ?
C1AA C01J C00Z 110.8(4) . . ?
C1AA C01J C0AA 110.4(5) . . ?
C1AA C01J C2AA 113.5(6) . . ?
C2AA C01J C0AA 101.3(5) . . ?
C8A C01J C00Z 112.2(4) . . ?
C8A C01J C7A 111.1(6) . . ?
C8A C01J C5A 111.7(6) . . ?
C7A C01J C5A 103.6(6) . . ?
C01C C01K H01 109.5 . . ?
C01C C01K HB 109.5 . . ?
C01C C01K HC 109.5 . . ?
H01 C01K HB 109.5 . . ?
H01 C01K HC 109.5 . . ?
HB C01K HC 109.5 . . ?
C010 C01L H0AA 109.5 . . ?
C010 C01L HD 109.5 . . ?
C010 C01L HE 109.5 . . ?
H0AA C01L HD 109.5 . . ?
H0AA C01L HE 109.5 . . ?
HD C01L HE 109.5 . . ?
C00Q C01M H1AA 109.5 . . ?
C00Q C01M HF 109.5 . . ?
C00Q C01M HG 109.5 . . ?
H1AA C01M HF 109.5 . . ?
H1AA C01M HG 109.5 . . ?
HF C01M HG 109.5 . . ?
C01O C01N H4AA 119.3 . . ?
C01O C01N C01R 121.3(4) . . ?
C01R C01N H4AA 119.3 . . ?
C01N C01O C022 121.1(4) . . ?
C01Z C01O C01N 117.1(4) . . ?
C01Z C01O C022 121.8(4) . . ?
C01R C01P H6AA 120.5 . . ?
C01R C01P C01S 119.0(4) . . ?
C01S C01P H6AA 120.5 . . ?
C013 C01Q H2AA 109.5 . . ?
C013 C01Q HH 109.5 . . ?
C013 C01Q HI 109.5 . . ?
H2AA C01Q HH 109.5 . . ?
H2AA C01Q HI 109.5 . . ?
HH C01Q HI 109.5 . . ?
C01N C01R H9AA 119.9 . . ?
C01P C01R C01N 120.2(4) . . ?
C01P C01R H9AA 119.9 . . ?
C01P C01S H0BA 119.6 . . ?
C01P C01S C01Z 120.8(4) . . ?
C01Z C01S H0BA 119.6 . . ?
C01C C01T H3AA 109.5 . . ?
C01C C01T HJ 109.5 . . ?
C01C C01T HK 109.5 . . ?
H3AA C01T HJ 109.5 . . ?
H3AA C01T HK 109.5 . . ?
HJ C01T HK 109.5 . . ?
C01V C01U H2BA 119.7 . . ?
C01V C01U C020 120.7(5) . . ?
C020 C01U H2BA 119.7 . . ?
C01U C01V H3BA 120.0 . . ?
C01U C01V C01Y 120.0(5) . . ?
C01Y C01V H3BA 120.0 . . ?
C01X C01W H4BA 118.9 . . ?
C01X C01W C020 122.1(5) . . ?
C020 C01W H4BA 118.9 . . ?
C01W C01X C01Y 118.1(5) . . ?
C01W C01X C021 119.6(6) . . ?
C01Y C01X C021 122.3(5) . . ?
C01V C01Y H5BA 119.9 . . ?
C01X C01Y C01V 120.2(5) . . ?
C01X C01Y H5BA 119.9 . . ?
C01O C01Z H1BA 119.2 . . ?
C01S C01Z C01O 121.6(4) . . ?
C01S C01Z H1BA 119.2 . . ?
C01U C020 H020 120.6 . . ?
C01W C020 C01U 118.7(5) . . ?
C01W C020 H020 120.6 . . ?
C01X C021 H02D 109.5 . . ?
C01X C021 H02E 109.5 . . ?
C01X C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
C01O C022 H02A 109.5 . . ?
C01O C022 H02B 109.5 . . ?
C01O C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01J C0AA H0AB 109.5 . . ?
C01J C0AA H0AC 109.5 . . ?
C01J C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
C01J C1AA H1AB 109.5 . . ?
C01J C1AA H1AC 109.5 . . ?
C01J C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C01J C2AA H2AB 109.5 . . ?
C01J C2AA H2AC 109.5 . . ?
C01J C2AA H2AD 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H2AB C2AA H2AD 109.5 . . ?
H2AC C2AA H2AD 109.5 . . ?
C01J C8A H8AA 109.5 . . ?
C01J C8A H8AB 109.5 . . ?
C01J C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C01J C7A H7AA 109.5 . . ?
C01J C7A H7AB 109.5 . . ?
C01J C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C01J C5A H5AA 109.5 . . ?
C01J C5A H5AB 109.5 . . ?
C01J C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ph8109_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1891996'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-01-19 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H9 Cl0.5 N O Rh0.25 Te, B0.25 F'
_chemical_formula_sum            'C10 H9 B0.25 Cl0.50 F N O Rh0.25 Te'
_chemical_formula_weight         351.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   11.2755(11)
_cell_length_b                   11.2755(11)
_cell_length_c                   24.219(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3079.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.126
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0948 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.7574. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2810
_reflns_number_total             3161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.025
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+23.9166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(6)
 0.10(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C005) \\sim Ueq, Uanis(B00H) \\sim Ueq, Uanis(C00F) \\sim Ueq,
Uanis(C007) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C00A(H00A), C00D(H00D), C00F(H00F), C00G(H00G)
5.b Idealised Me refined as rotating group:
 C00E(H00B,H00C,H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te01 Te 0.46847(5) 0.77053(5) 0.24147(3) 0.01906(19) Uani 1 1 d . U . . .
Rh02 Rh 0.5000 1.0000 0.2500 0.0152(3) Uani 1 4 d S TU P . .
Cl00 Cl 0.5000 1.0000 0.34805(16) 0.0232(7) Uani 1 2 d S TU P . .
O004 O 0.2400(6) 0.8682(6) 0.3039(3) 0.0237(16) Uani 1 1 d . U . . .
C005 C 0.6762(8) 0.5266(8) 0.2635(4) 0.0151(19) Uani 1 1 d . U . . .
H005 H 0.6260 0.5238 0.2331 0.018 Uiso 1 1 calc R . . . .
C006 C 0.5415(9) 0.6750(9) 0.3097(5) 0.022(2) Uani 1 1 d . U . . .
C007 C 0.4683(10) 0.6769(9) 0.3533(5) 0.022(2) Uani 1 1 d . U . . .
H007 H 0.4880 0.6322 0.3843 0.026 Uiso 1 1 calc R . . . .
N008 N 0.3337(7) 0.7951(7) 0.3084(4) 0.0205(17) Uani 1 1 d . U . . .
C009 C 0.6512(9) 0.6056(9) 0.3081(4) 0.020(2) Uani 1 1 d . U . . .
C00A C 0.8499(10) 0.4571(10) 0.3124(5) 0.029(2) Uani 1 1 d . U . . .
H00A H 0.9160 0.4079 0.3145 0.035 Uiso 1 1 calc R . . . .
F00B F 0.5947(10) 0.5232(11) 0.4675(5) 0.088(4) Uani 1 1 d . U . . .
C00C C 0.3571(10) 0.7477(9) 0.3542(5) 0.025(2) Uani 1 1 d . U . . .
C00D C 0.7302(10) 0.6065(11) 0.3538(5) 0.027(2) Uani 1 1 d . U . . .
H00D H 0.7158 0.6583 0.3829 0.032 Uiso 1 1 calc R . . . .
C00E C 0.2823(10) 0.7625(12) 0.4054(5) 0.034(3) Uani 1 1 d . U . . .
H00B H 0.2719 0.6869 0.4229 0.052 Uiso 1 1 calc GR . . . .
H00C H 0.2062 0.7942 0.3953 0.052 Uiso 1 1 calc GR . . . .
H00E H 0.3211 0.8160 0.4304 0.052 Uiso 1 1 calc GR . . . .
C00F C 0.7785(9) 0.4515(9) 0.2658(5) 0.021(2) Uani 1 1 d . U . . .
H00F H 0.7965 0.4005 0.2368 0.025 Uiso 1 1 calc R . . . .
C00G C 0.8261(12) 0.5339(13) 0.3562(6) 0.041(3) Uani 1 1 d . U . . .
H00G H 0.8757 0.5353 0.3869 0.049 Uiso 1 1 calc R . . . .
B00H B 0.5000 0.5000 0.5000 0.052(6) Uani 1 4 d S TU P . .


_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
Te01 Rh02 2.6199(6) . ?
Te01 O004 2.172(7) 8_655 ?
Te01 C006 2.137(11) . ?
Te01 N008 2.238(9) . ?
Rh02 Te01 2.6198(6) 2_675 ?
Rh02 Te01 2.6198(6) 8_655 ?
Rh02 Te01 2.6198(6) 7_465 ?
Rh02 Cl00 2.375(4) 7_465 ?
Rh02 Cl00 2.375(4) . ?
O004 Te01 2.172(7) 7_465 ?
O004 N008 1.345(11) . ?
C005 H005 0.9300 . ?
C005 C009 1.428(14) . ?
C005 C00F 1.432(14) . ?
C006 C007 1.341(16) . ?
C006 C009 1.464(14) . ?
C007 H007 0.9300 . ?
C007 C00C 1.487(15) . ?
N008 C00C 1.260(15) . ?
C009 C00D 1.421(15) . ?
C00A H00A 0.9300 . ?
C00A C00F 1.389(17) . ?
C00A C00G 1.395(19) . ?
F00B B00H 1.352(10) . ?
C00C C00E 1.508(17) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.358(16) . ?
C00E H00B 0.9600 . ?
C00E H00C 0.9600 . ?
C00E H00E 0.9600 . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
B00H F00B 1.352(10) 2_665 ?
B00H F00B 1.352(10) 4_656 ?
B00H F00B 1.352(10) 3_566 ?

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
O004 Te01 Rh02 94.68(18) 8_655 . ?
O004 Te01 N008 164.0(3) 8_655 . ?
C006 Te01 Rh02 112.6(3) . . ?
C006 Te01 O004 89.1(4) . 8_655 ?
C006 Te01 N008 76.4(4) . . ?
N008 Te01 Rh02 85.0(2) . . ?
Te01 Rh02 Te01 170.96(3) 2_675 . ?
Te01 Rh02 Te01 90.357(2) 7_465 . ?
Te01 Rh02 Te01 90.356(2) 2_675 8_655 ?
Te01 Rh02 Te01 90.355(2) 8_655 . ?
Te01 Rh02 Te01 90.356(3) 2_675 7_465 ?
Te01 Rh02 Te01 170.96(3) 8_655 7_465 ?
Cl00 Rh02 Te01 94.521(15) 7_465 7_465 ?
Cl00 Rh02 Te01 85.479(15) . 7_465 ?
Cl00 Rh02 Te01 85.479(15) 7_465 . ?
Cl00 Rh02 Te01 85.479(15) 7_465 2_675 ?
Cl00 Rh02 Te01 94.521(15) 7_465 8_655 ?
Cl00 Rh02 Te01 85.479(15) . 8_655 ?
Cl00 Rh02 Te01 94.521(15) . 2_675 ?
Cl00 Rh02 Te01 94.522(15) . . ?
Cl00 Rh02 Cl00 180.0 . 7_465 ?
N008 O004 Te01 115.9(6) . 7_465 ?
C009 C005 H005 120.0 . . ?
C009 C005 C00F 119.9(10) . . ?
C00F C005 H005 120.0 . . ?
C007 C006 Te01 111.4(8) . . ?
C007 C006 C009 123.3(10) . . ?
C009 C006 Te01 125.1(8) . . ?
C006 C007 H007 118.7 . . ?
C006 C007 C00C 122.6(11) . . ?
C00C C007 H007 118.7 . . ?
O004 N008 Te01 123.4(6) . . ?
C00C N008 Te01 116.3(7) . . ?
C00C N008 O004 119.7(9) . . ?
C005 C009 C006 121.3(10) . . ?
C00D C009 C005 118.0(9) . . ?
C00D C009 C006 120.3(10) . . ?
C00F C00A H00A 118.8 . . ?
C00F C00A C00G 122.3(11) . . ?
C00G C00A H00A 118.8 . . ?
C007 C00C C00E 122.9(11) . . ?
N008 C00C C007 113.1(11) . . ?
N008 C00C C00E 124.0(10) . . ?
C009 C00D H00D 119.0 . . ?
C00G C00D C009 121.9(12) . . ?
C00G C00D H00D 119.0 . . ?
C00C C00E H00B 109.5 . . ?
C00C C00E H00C 109.5 . . ?
C00C C00E H00E 109.5 . . ?
H00B C00E H00C 109.5 . . ?
H00B C00E H00E 109.5 . . ?
H00C C00E H00E 109.5 . . ?
C005 C00F H00F 120.9 . . ?
C00A C00F C005 118.1(11) . . ?
C00A C00F H00F 120.9 . . ?
C00A C00G H00G 120.2 . . ?
C00D C00G C00A 119.7(13) . . ?
C00D C00G H00G 120.2 . . ?
F00B B00H F00B 109.8(6) 2_665 3_566 ?
F00B B00H F00B 108.8(12) 4_656 3_566 ?
F00B B00H F00B 109.8(6) 2_665 4_656 ?
F00B B00H F00B 108.8(12) 2_665 . ?
F00B B00H F00B 109.8(6) 4_656 . ?
F00B B00H F00B 109.8(6) 3_566 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.020 -0.796 0.500 590.6 162.2 ?
2 -0.149 0.604 0.000 590.6 162.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(6)
2 0.10(6)

####################################################################### 
# 
# 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_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1894245'
loop_
_audit_author_name
_audit_author_address
'James F. Britten'
;McMaster University
Canada
;
_audit_update_record             
;
2019-01-31 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H100 N4 O4 Pt Te4, 2(B F4)'
_chemical_formula_sum            'C72 H100 B2 F8 N4 O4 Pt Te4'
_chemical_formula_weight         1964.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8287(7)
_cell_length_b                   31.4108(17)
_cell_length_c                   20.5844(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.411(2)
_cell_angle_gamma                90
_cell_volume                     8941.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.269
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    2.906
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0631 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.9132. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            223351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.022
_diffrn_reflns_theta_min         1.183
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12960
_reflns_number_total             19494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.373
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         19494
_refine_ls_number_restraints     919
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+61.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C51-C54 \\sim C51-C1A
 with sigma of 0.02
 C3AA-C52 \\sim C2A-C53
 with sigma of 0.02
 C51-C3AA \\sim C51-C2A
 with sigma of 0.04
 C51-C52 \\sim C51-C53
 with sigma of 0.04
 C02B-C69 \\sim C70-C69
 with sigma of 0.02
 C69-C02M \\sim C69-C71
 with sigma of 0.02
 C69-C02P \\sim C69-C72
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(2)
 Sof(C02B)=Sof(H02A)=Sof(H02B)=Sof(H02C)=Sof(C02M)=Sof(H02D)=Sof(H02E)=
 Sof(H02F)=Sof(C02P)=Sof(H02G)=Sof(H02H)=Sof(H02I)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C28(H28), C24(H24), C6(H6), C38(H38), C10(H10), C60(H60),
 C26(H26), C46(H46), C64(H64), C8(H8), C56(H56), C42(H42), C62(H62), C44(H44)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C58(H58A,H58B,H58C), C4(H4A,H4B,H4C), C40(H40A,H40B,
 H40C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C32(H32A,
 H32B,H32C), C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C),
 C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C02B(H02A,H02B,H02C), C36(H36A,H36B,
 H36C), C67(H67A,H67B,H67C), C17(H17A,H17B,H17C), C66(H66A,H66B,H66C), C68(H68A,
 H68B,H68C), C16(H16A,H16B,H16C), C02M(H02D,H02E,H02F), C50(H50A,H50B,H50C),
 C48(H48A,H48B,H48C), C02P(H02G,H02H,H02I), C49(H49A,H49B,H49C), C54(H54A,H54B,
 H54C), C3AA(H3AA,H3AB,H3AC), C52(H52A,H52B,H52C), C1A(H1AA,H1AB,H1AC),
 C2A(H2AA,H2AB,H2AC), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C), C71(H71A,H71B,
 H71C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.60052(2) 0.41227(2) 0.74701(2) 0.02109(7) Uani 1 1 d . U . . .
Te2 Te 0.57241(3) 0.48629(2) 0.80075(2) 0.02211(10) Uani 1 1 d . U . . .
Te1 Te 0.42254(3) 0.41139(2) 0.70498(2) 0.02125(10) Uani 1 1 d . U . . .
Te4 Te 0.63502(3) 0.34151(2) 0.68641(2) 0.02530(11) Uani 1 1 d . U . . .
Te3 Te 0.77317(3) 0.41052(2) 0.79657(2) 0.02600(11) Uani 1 1 d . U . . .
F6 F 0.6936(3) 0.42257(14) 0.5886(2) 0.0431(11) Uani 1 1 d . U . . .
F8 F 0.7920(3) 0.48084(16) 0.5794(2) 0.0463(12) Uani 1 1 d . U . . .
F4 F 0.5946(4) 0.36055(16) 0.9031(3) 0.0580(14) Uani 1 1 d . U . . .
F7 F 0.6394(3) 0.48207(16) 0.5357(2) 0.0476(12) Uani 1 1 d . U . . .
O1 O 0.4666(3) 0.50891(15) 0.7324(2) 0.0257(10) Uani 1 1 d . U . . .
F5 F 0.6595(3) 0.48252(15) 0.6452(2) 0.0416(11) Uani 1 1 d . U . . .
O3 O 0.7907(3) 0.34932(15) 0.6761(2) 0.0295(11) Uani 1 1 d . U . . .
O4 O 0.4068(3) 0.34278(15) 0.6975(2) 0.0296(11) Uani 1 1 d . U . . .
O2 O 0.7397(3) 0.44472(17) 0.8856(2) 0.0309(12) Uani 1 1 d . U . . .
F1 F 0.4585(4) 0.37103(15) 0.9637(2) 0.0545(13) Uani 1 1 d . U . . .
F3 F 0.4478(3) 0.36153(14) 0.8536(2) 0.0422(11) Uani 1 1 d . U . . .
N1 N 0.4479(4) 0.47955(18) 0.6848(2) 0.0229(12) Uani 1 1 d . U . . .
N3 N 0.8190(4) 0.38854(19) 0.6987(3) 0.0256(12) Uani 1 1 d . U . . .
N2 N 0.6452(4) 0.45654(19) 0.8864(3) 0.0259(12) Uani 1 1 d . U . . .
C23 C 0.3560(5) 0.4828(2) 0.8508(3) 0.0225(13) Uani 1 1 d . U . . .
F2 F 0.4889(4) 0.30561(15) 0.9188(3) 0.0626(15) Uani 1 1 d . U . . .
C39 C 0.8818(5) 0.4115(2) 0.6693(3) 0.0285(14) Uani 1 1 d . U . . .
C19 C 0.4599(5) 0.4780(2) 0.8702(3) 0.0216(13) Uani 1 1 d . U . . .
C20 C 0.4921(5) 0.4639(2) 0.9281(3) 0.0231(14) Uani 1 1 d . U . . .
H20 H 0.4477 0.4610 0.9629 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4312(5) 0.4556(2) 0.5799(3) 0.0291(15) Uani 1 1 d . U . . .
H2 H 0.4268 0.4610 0.5346 0.035 Uiso 1 1 calc R . . . .
C28 C 0.2992(5) 0.4458(2) 0.8495(3) 0.0279(15) Uani 1 1 d . U . . .
H28 H 0.3255 0.4195 0.8640 0.033 Uiso 1 1 calc R . . . .
C41 C 0.8323(5) 0.5082(2) 0.7766(4) 0.0321(15) Uani 1 1 d . U . . .
C21 C 0.5939(5) 0.4528(2) 0.9391(3) 0.0269(15) Uani 1 1 d . U . . .
N4 N 0.4889(4) 0.32321(18) 0.7203(3) 0.0255(12) Uani 1 1 d . U . . .
C29 C 0.1799(6) 0.5686(3) 0.7923(4) 0.0424(18) Uani 1 1 d . U . . .
C24 C 0.3170(5) 0.5214(2) 0.8317(3) 0.0264(14) Uani 1 1 d . U . . .
H24 H 0.3565 0.5461 0.8325 0.032 Uiso 1 1 calc R . . . .
C59 C 0.7590(5) 0.2880(2) 0.7896(4) 0.0309(15) Uani 1 1 d . U . . .
C3 C 0.4428(5) 0.4919(2) 0.6243(3) 0.0229(14) Uani 1 1 d . U . . .
C1 C 0.4266(5) 0.4149(2) 0.6008(3) 0.0260(14) Uani 1 1 d . U . . .
C22 C 0.6343(5) 0.4373(3) 1.0018(3) 0.0345(18) Uani 1 1 d . U . . .
H22A H 0.6760 0.4126 0.9939 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.5813 0.4289 1.0305 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.6722 0.4600 1.0224 0.052 Uiso 1 1 calc GR . . . .
C6 C 0.5061(5) 0.3710(2) 0.5185(3) 0.0267(15) Uani 1 1 d . U . . .
H6 H 0.5577 0.3910 0.5198 0.032 Uiso 1 1 calc R . . . .
C37 C 0.8464(5) 0.4640(2) 0.7542(3) 0.0281(15) Uani 1 1 d . U . . .
C38 C 0.8925(5) 0.4535(2) 0.6999(3) 0.0296(15) Uani 1 1 d . U . . .
H38 H 0.9338 0.4740 0.6803 0.035 Uiso 1 1 calc R . . . .
C58 C 0.3917(6) 0.2723(3) 0.7818(3) 0.0375(18) Uani 1 1 d . U . . .
H58A H 0.3382 0.2915 0.7708 0.056 Uiso 1 1 calc GR . . . .
H58B H 0.3942 0.2681 0.8290 0.056 Uiso 1 1 calc GR . . . .
H58C H 0.3815 0.2448 0.7603 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.6607(5) 0.2960(2) 0.7623(3) 0.0310(15) Uani 1 1 d . U . . .
C4 C 0.4539(6) 0.5368(2) 0.6033(3) 0.0358(18) Uani 1 1 d . U . . .
H4A H 0.4336 0.5558 0.6384 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.4137 0.5419 0.5647 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.5219 0.5423 0.5930 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.4262(5) 0.3771(2) 0.5587(3) 0.0268(14) Uani 1 1 d . U . . .
C10 C 0.3524(5) 0.3475(2) 0.5588(3) 0.0321(16) Uani 1 1 d . U . . .
H10 H 0.3001 0.3511 0.5879 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2208(5) 0.5248(3) 0.8112(3) 0.0330(16) Uani 1 1 d . U . . .
C60 C 0.7761(6) 0.2972(2) 0.8560(4) 0.0354(17) Uani 1 1 d . U . . .
H60 H 0.7253 0.3085 0.8816 0.042 Uiso 1 1 calc R . . . .
C26 C 0.1656(5) 0.4877(3) 0.8076(4) 0.0358(17) Uani 1 1 d . U . . .
H26 H 0.1009 0.4893 0.7919 0.043 Uiso 1 1 calc R . . . .
C46 C 0.8039(5) 0.5383(3) 0.7289(4) 0.0408(18) Uani 1 1 d . U . . .
H46 H 0.7996 0.5299 0.6847 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3527(6) 0.3124(3) 0.5172(4) 0.0382(18) Uani 1 1 d . U . . .
C64 C 0.8354(5) 0.2726(2) 0.7513(4) 0.0359(17) Uani 1 1 d . U . . .
H64 H 0.8240 0.2665 0.7067 0.043 Uiso 1 1 calc R . . . .
C40 C 0.9271(6) 0.3988(3) 0.6067(4) 0.0403(19) Uani 1 1 d . U . . .
H40A H 0.9820 0.3799 0.6154 0.060 Uiso 1 1 calc GR . . . .
H40B H 0.9497 0.4243 0.5839 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.8793 0.3839 0.5796 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.2030(5) 0.4477(2) 0.8266(3) 0.0304(15) Uani 1 1 d . U . . .
C8 C 0.4337(6) 0.3070(3) 0.4773(4) 0.0391(18) Uani 1 1 d . U . . .
H8 H 0.4364 0.2828 0.4499 0.047 Uiso 1 1 calc R . . . .
C57 C 0.4844(5) 0.2912(2) 0.7597(4) 0.0294(15) Uani 1 1 d . U . . .
C7 C 0.5115(5) 0.3363(2) 0.4764(3) 0.0314(15) Uani 1 1 d . U . . .
C13 C 0.6371(6) 0.2831(3) 0.4443(4) 0.046(2) Uani 1 1 d . U . . .
H13A H 0.6563 0.2798 0.4899 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.6931 0.2780 0.4165 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.5861 0.2625 0.4337 0.070 Uiso 1 1 calc GR . . . .
C56 C 0.5791(5) 0.2778(2) 0.7827(4) 0.0320(16) Uani 1 1 d . U . . .
H56 H 0.5832 0.2554 0.8135 0.038 Uiso 1 1 calc R . . . .
C42 C 0.8395(6) 0.5210(3) 0.8423(4) 0.048(2) Uani 1 1 d . U . . .
H42 H 0.8595 0.5011 0.8745 0.058 Uiso 1 1 calc R . . . .
C30 C 0.2427(7) 0.5883(3) 0.7381(5) 0.058(2) Uani 1 1 d . U . . .
H30A H 0.3088 0.5925 0.7545 0.087 Uiso 1 1 calc GR . . . .
H30B H 0.2154 0.6158 0.7251 0.087 Uiso 1 1 calc GR . . . .
H30C H 0.2437 0.5692 0.7006 0.087 Uiso 1 1 calc GR . . . .
C34 C 0.1899(7) 0.3677(3) 0.8502(5) 0.059(3) Uani 1 1 d . U . . .
H34A H 0.2492 0.3612 0.8263 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.1459 0.3433 0.8477 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.2059 0.3736 0.8957 0.089 Uiso 1 1 calc GR . . . .
C11 C 0.5992(6) 0.3282(2) 0.4329(4) 0.0365(17) Uani 1 1 d . U . . .
C62 C 0.9389(6) 0.2749(3) 0.8436(4) 0.0421(19) Uani 1 1 d . U . . .
H62 H 1.0011 0.2704 0.8621 0.051 Uiso 1 1 calc R . . . .
C33 C 0.1404(6) 0.4072(3) 0.8197(4) 0.0468(19) Uani 1 1 d . U . . .
C63 C 0.9266(6) 0.2661(2) 0.7773(4) 0.0395(17) Uani 1 1 d . U . . .
C15 C 0.2713(7) 0.2786(3) 0.5206(5) 0.058(2) Uani 1 1 d . U . . .
C61 C 0.8660(6) 0.2900(3) 0.8843(4) 0.0427(18) Uani 1 1 d . U . . .
C32 C 0.0753(6) 0.5665(3) 0.7670(5) 0.052(2) Uani 1 1 d . U . . .
H32A H 0.0722 0.5481 0.7286 0.079 Uiso 1 1 calc GR . . . .
H32B H 0.0533 0.5952 0.7553 0.079 Uiso 1 1 calc GR . . . .
H32C H 0.0335 0.5550 0.8010 0.079 Uiso 1 1 calc GR . . . .
C45 C 0.7821(7) 0.5804(3) 0.7463(5) 0.057(2) Uani 1 1 d . U . . .
C65 C 1.0071(6) 0.2494(3) 0.7337(5) 0.057(2) Uani 1 1 d . U . . .
C14 C 0.5650(6) 0.3324(3) 0.3609(4) 0.045(2) Uani 1 1 d . U . . .
H14A H 0.5135 0.3117 0.3521 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.6195 0.3269 0.3319 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.5403 0.3613 0.3532 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.0426(6) 0.4142(3) 0.8543(5) 0.054(2) Uani 1 1 d . U . . .
H35A H 0.0542 0.4191 0.9007 0.081 Uiso 1 1 calc GR . . . .
H35B H 0.0019 0.3889 0.8486 0.081 Uiso 1 1 calc GR . . . .
H35C H 0.0099 0.4390 0.8354 0.081 Uiso 1 1 calc GR . . . .
C31 C 0.1840(7) 0.5981(3) 0.8528(5) 0.057(2) Uani 1 1 d . U . . .
H31A H 0.1435 0.5861 0.8872 0.085 Uiso 1 1 calc GR . . . .
H31B H 0.1601 0.6264 0.8411 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.2509 0.6002 0.8684 0.085 Uiso 1 1 calc GR . . . .
C44 C 0.7886(7) 0.5911(4) 0.8114(5) 0.065(2) Uani 1 1 d . U . . .
H44 H 0.7723 0.6194 0.8235 0.078 Uiso 1 1 calc R . . . .
C12 C 0.6818(6) 0.3591(3) 0.4460(5) 0.050(2) Uani 1 1 d . U . . .
H12A H 0.6589 0.3883 0.4399 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.7347 0.3533 0.4158 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.7050 0.3554 0.4908 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.2796(8) 0.2543(4) 0.5847(6) 0.080(3) Uani 1 1 d . U . . .
H18A H 0.3420 0.2396 0.5867 0.120 Uiso 1 1 calc GR . . . .
H18B H 0.2272 0.2335 0.5875 0.120 Uiso 1 1 calc GR . . . .
H18C H 0.2750 0.2744 0.6210 0.120 Uiso 1 1 calc GR . . . .
C43 C 0.8172(6) 0.5633(4) 0.8601(5) 0.059(2) Uani 1 1 d . U . . .
B2 B 0.6967(7) 0.4664(3) 0.5875(4) 0.0341(18) Uani 1 1 d . U . . .
C02B C 0.9676(13) 0.3232(7) 0.9691(10) 0.074(5) Uani 0.646(12) 1 d D U P A 1
H02A H 1.0227 0.3110 0.9459 0.111 Uiso 0.646(12) 1 calc GR . P A 1
H02B H 0.9812 0.3231 1.0159 0.111 Uiso 0.646(12) 1 calc GR . P A 1
H02C H 0.9569 0.3525 0.9544 0.111 Uiso 0.646(12) 1 calc GR . P A 1
C36 C 0.1216(7) 0.3985(3) 0.7470(4) 0.056(2) Uani 1 1 d . U . . .
H36A H 0.0901 0.4233 0.7273 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.0796 0.3735 0.7423 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.1832 0.3931 0.7253 0.084 Uiso 1 1 calc GR . . . .
C47 C 0.7503(10) 0.6123(3) 0.6930(6) 0.081(3) Uani 1 1 d . U . . .
C69 C 0.8848(6) 0.2989(3) 0.9564(4) 0.057(2) Uani 1 1 d D U . . .
C67 C 0.9824(8) 0.2044(4) 0.7130(7) 0.095(4) Uani 1 1 d . U . . .
H67A H 0.9766 0.1863 0.7516 0.142 Uiso 1 1 calc GR . . . .
H67B H 1.0337 0.1933 0.6851 0.142 Uiso 1 1 calc GR . . . .
H67C H 0.9209 0.2044 0.6890 0.142 Uiso 1 1 calc GR . . . .
C17 C 0.2726(9) 0.2477(4) 0.4630(6) 0.097(4) Uani 1 1 d . U . . .
H17A H 0.2611 0.2634 0.4226 0.146 Uiso 1 1 calc GR . . . .
H17B H 0.2218 0.2262 0.4686 0.146 Uiso 1 1 calc GR . . . .
H17C H 0.3357 0.2335 0.4611 0.146 Uiso 1 1 calc GR . . . .
C66 C 1.1061(7) 0.2500(3) 0.7654(6) 0.073(3) Uani 1 1 d . U . . .
H66A H 1.1249 0.2794 0.7749 0.109 Uiso 1 1 calc GR . . . .
H66B H 1.1533 0.2372 0.7360 0.109 Uiso 1 1 calc GR . . . .
H66C H 1.1044 0.2336 0.8060 0.109 Uiso 1 1 calc GR . . . .
C68 C 1.0160(8) 0.2790(4) 0.6725(5) 0.074(3) Uani 1 1 d . U . . .
H68A H 0.9532 0.2807 0.6502 0.111 Uiso 1 1 calc GR . . . .
H68B H 1.0641 0.2672 0.6428 0.111 Uiso 1 1 calc GR . . . .
H68C H 1.0362 0.3075 0.6862 0.111 Uiso 1 1 calc GR . . . .
C16 C 0.1731(7) 0.3014(4) 0.5188(6) 0.083(3) Uani 1 1 d . U . . .
H16A H 0.1673 0.3198 0.5569 0.125 Uiso 1 1 calc GR . . . .
H16B H 0.1211 0.2802 0.5189 0.125 Uiso 1 1 calc GR . . . .
H16C H 0.1683 0.3187 0.4792 0.125 Uiso 1 1 calc GR . . . .
B1 B 0.4970(7) 0.3501(3) 0.9103(5) 0.042(2) Uani 1 1 d . U . . .
C51 C 0.8221(8) 0.5760(4) 0.9310(5) 0.080(3) Uani 1 1 d D U . . .
C02M C 0.7933(10) 0.3131(5) 0.9928(6) 0.054(4) Uani 0.646(12) 1 d D U P A 1
H02D H 0.7733 0.3413 0.9773 0.081 Uiso 0.646(12) 1 calc GR . P A 1
H02E H 0.8073 0.3145 1.0395 0.081 Uiso 0.646(12) 1 calc GR . P A 1
H02F H 0.7412 0.2926 0.9848 0.081 Uiso 0.646(12) 1 calc GR . P A 1
C50 C 0.6803(12) 0.5937(4) 0.6480(8) 0.127(5) Uani 1 1 d . U . . .
H50A H 0.7079 0.5682 0.6281 0.191 Uiso 1 1 calc GR . . . .
H50B H 0.6643 0.6145 0.6140 0.191 Uiso 1 1 calc GR . . . .
H50C H 0.6215 0.5861 0.6716 0.191 Uiso 1 1 calc GR . . . .
C48 C 0.7218(11) 0.6549(4) 0.7172(9) 0.129(5) Uani 1 1 d . U . . .
H48A H 0.6633 0.6524 0.7435 0.194 Uiso 1 1 calc GR . . . .
H48B H 0.7090 0.6738 0.6802 0.194 Uiso 1 1 calc GR . . . .
H48C H 0.7743 0.6668 0.7438 0.194 Uiso 1 1 calc GR . . . .
C02P C 0.9028(10) 0.2489(5) 0.9879(6) 0.053(4) Uani 0.646(12) 1 d D U P A 1
H02G H 0.8438 0.2320 0.9823 0.079 Uiso 0.646(12) 1 calc GR . P A 1
H02H H 0.9188 0.2511 1.0342 0.079 Uiso 0.646(12) 1 calc GR . P A 1
H02I H 0.9562 0.2350 0.9650 0.079 Uiso 0.646(12) 1 calc GR . P A 1
C49 C 0.8450(11) 0.6218(5) 0.6540(8) 0.125(5) Uani 1 1 d . U . . .
H49A H 0.9005 0.6219 0.6838 0.188 Uiso 1 1 calc GR . . . .
H49B H 0.8394 0.6496 0.6329 0.188 Uiso 1 1 calc GR . . . .
H49C H 0.8542 0.5997 0.6210 0.188 Uiso 1 1 calc GR . . . .
C54 C 0.763(2) 0.5522(9) 0.9702(10) 0.099(7) Uani 0.558(13) 1 d D U P B 1
H54A H 0.7012 0.5473 0.9481 0.149 Uiso 0.558(13) 1 calc GR . P B 1
H54B H 0.7521 0.5676 1.0109 0.149 Uiso 0.558(13) 1 calc GR . P B 1
H54C H 0.7942 0.5248 0.9797 0.149 Uiso 0.558(13) 1 calc GR . P B 1
C3AA C 0.9318(13) 0.5758(7) 0.9488(9) 0.083(6) Uani 0.558(13) 1 d D U P B 1
H3AA H 0.9580 0.5471 0.9427 0.124 Uiso 0.558(13) 1 calc GR . P B 1
H3AB H 0.9404 0.5843 0.9942 0.124 Uiso 0.558(13) 1 calc GR . P B 1
H3AC H 0.9661 0.5958 0.9206 0.124 Uiso 0.558(13) 1 calc GR . P B 1
C52 C 0.7981(16) 0.6271(7) 0.9383(11) 0.094(6) Uani 0.558(13) 1 d D U P B 1
H52A H 0.8434 0.6436 0.9118 0.141 Uiso 0.558(13) 1 calc GR . P B 1
H52B H 0.8049 0.6356 0.9840 0.141 Uiso 0.558(13) 1 calc GR . P B 1
H52C H 0.7318 0.6327 0.9235 0.141 Uiso 0.558(13) 1 calc GR . P B 1
C1A C 0.875(2) 0.6110(9) 0.9476(12) 0.076(6) Uani 0.442(13) 1 d D U P B 2
H1AA H 0.9441 0.6042 0.9457 0.114 Uiso 0.442(13) 1 calc GR . P B 2
H1AB H 0.8585 0.6199 0.9918 0.114 Uiso 0.442(13) 1 calc GR . P B 2
H1AC H 0.8605 0.6342 0.9173 0.114 Uiso 0.442(13) 1 calc GR . P B 2
C2A C 0.7106(17) 0.5797(10) 0.9555(13) 0.086(7) Uani 0.442(13) 1 d D U P B 2
H2AA H 0.6703 0.5914 0.9204 0.129 Uiso 0.442(13) 1 calc GR . P B 2
H2AB H 0.7077 0.5985 0.9934 0.129 Uiso 0.442(13) 1 calc GR . P B 2
H2AC H 0.6867 0.5514 0.9673 0.129 Uiso 0.442(13) 1 calc GR . P B 2
C53 C 0.849(2) 0.5346(8) 0.9813(12) 0.084(6) Uani 0.442(13) 1 d D U P B 2
H53A H 0.8079 0.5101 0.9701 0.125 Uiso 0.442(13) 1 calc GR . P B 2
H53B H 0.8369 0.5430 1.0264 0.125 Uiso 0.442(13) 1 calc GR . P B 2
H53C H 0.9170 0.5267 0.9764 0.125 Uiso 0.442(13) 1 calc GR . P B 2
C72 C 0.8569(18) 0.3528(7) 0.9674(12) 0.053(5) Uani 0.354(12) 1 d D U P A 2
H72A H 0.9023 0.3704 0.9427 0.080 Uiso 0.354(12) 1 calc GR . P A 2
H72B H 0.8620 0.3600 1.0136 0.080 Uiso 0.354(12) 1 calc GR . P A 2
H72C H 0.7908 0.3583 0.9520 0.080 Uiso 0.354(12) 1 calc GR . P A 2
C71 C 0.9951(15) 0.3039(10) 0.9734(16) 0.048(6) Uani 0.354(12) 1 d D U P A 2
H71A H 1.0272 0.2762 0.9699 0.071 Uiso 0.354(12) 1 calc GR . P A 2
H71B H 1.0022 0.3147 1.0179 0.071 Uiso 0.354(12) 1 calc GR . P A 2
H71C H 1.0248 0.3240 0.9431 0.071 Uiso 0.354(12) 1 calc GR . P A 2
C70 C 0.830(2) 0.2778(11) 1.0021(12) 0.067(7) Uani 0.354(12) 1 d D U P A 2
H70A H 0.7617 0.2831 0.9938 0.101 Uiso 0.354(12) 1 calc GR . P A 2
H70B H 0.8478 0.2882 1.0456 0.101 Uiso 0.354(12) 1 calc GR . P A 2
H70C H 0.8434 0.2472 0.9995 0.101 Uiso 0.354(12) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Te2 2.6052(5) . ?
Pt1 Te1 2.6031(5) . ?
Pt1 Te4 2.5947(5) . ?
Pt1 Te3 2.5902(5) . ?
Te2 O1 2.144(4) . ?
Te2 N2 2.230(5) . ?
Te2 C19 2.137(6) . ?
Te1 O4 2.171(5) . ?
Te1 N1 2.209(6) . ?
Te1 C1 2.149(6) . ?
Te4 O3 2.179(5) . ?
Te4 N4 2.218(6) . ?
Te4 C55 2.146(7) . ?
Te3 O2 2.176(5) . ?
Te3 N3 2.226(5) . ?
Te3 C37 2.148(7) . ?
F6 B2 1.379(10) . ?
F8 B2 1.404(10) . ?
F4 B1 1.399(11) . ?
F7 B2 1.412(9) . ?
O1 N1 1.369(7) . ?
F5 B2 1.391(10) . ?
O3 N3 1.372(7) . ?
O4 N4 1.371(7) . ?
O2 N2 1.359(7) . ?
F1 B1 1.390(11) . ?
F3 B1 1.394(10) . ?
N1 C3 1.305(8) . ?
N3 C39 1.284(9) . ?
N2 C21 1.305(8) . ?
C23 C19 1.495(9) . ?
C23 C28 1.404(10) . ?
C23 C24 1.381(9) . ?
F2 B1 1.413(10) . ?
C39 C38 1.471(10) . ?
C39 C40 1.491(10) . ?
C19 C20 1.345(9) . ?
C20 C21 1.466(9) . ?
C2 C3 1.468(10) . ?
C2 C1 1.350(10) . ?
C28 C27 1.408(10) . ?
C41 C37 1.477(10) . ?
C41 C46 1.416(11) . ?
C41 C42 1.415(10) . ?
C21 C22 1.486(9) . ?
N4 C57 1.293(9) . ?
C29 C25 1.537(11) . ?
C29 C30 1.547(12) . ?
C29 C32 1.535(11) . ?
C29 C31 1.553(12) . ?
C24 C25 1.397(9) . ?
C59 C55 1.489(10) . ?
C59 C60 1.414(10) . ?
C59 C64 1.409(10) . ?
C3 C4 1.484(9) . ?
C1 C5 1.471(10) . ?
C6 C5 1.398(10) . ?
C6 C7 1.396(10) . ?
C37 C38 1.333(10) . ?
C58 C57 1.488(10) . ?
C55 C56 1.333(10) . ?
C5 C10 1.380(10) . ?
C10 C9 1.397(10) . ?
C25 C26 1.396(11) . ?
C60 C61 1.388(11) . ?
C26 C27 1.411(10) . ?
C46 C45 1.402(12) . ?
C9 C8 1.403(11) . ?
C9 C15 1.548(11) . ?
C64 C63 1.382(11) . ?
C27 C33 1.547(11) . ?
C8 C7 1.415(10) . ?
C57 C56 1.452(10) . ?
C7 C11 1.534(10) . ?
C13 C11 1.530(11) . ?
C42 C43 1.412(13) . ?
C34 C33 1.546(12) . ?
C11 C14 1.559(11) . ?
C11 C12 1.520(11) . ?
C62 C63 1.400(11) . ?
C62 C61 1.397(11) . ?
C33 C35 1.548(12) . ?
C33 C36 1.541(12) . ?
C63 C65 1.528(12) . ?
C15 C18 1.528(15) . ?
C15 C17 1.533(13) . ?
C15 C16 1.534(15) . ?
C61 C69 1.531(12) . ?
C45 C44 1.385(14) . ?
C45 C47 1.547(15) . ?
C65 C67 1.516(14) . ?
C65 C66 1.513(13) . ?
C65 C68 1.571(14) . ?
C44 C43 1.386(15) . ?
C43 C51 1.514(13) . ?
C02B C69 1.398(16) . ?
C47 C50 1.457(16) . ?
C47 C48 1.484(16) . ?
C47 C49 1.569(18) . ?
C69 C02M 1.542(15) . ?
C69 C02P 1.717(14) . ?
C69 C72 1.753(19) . ?
C69 C71 1.570(19) . ?
C69 C70 1.378(19) . ?
C51 C54 1.370(18) . ?
C51 C3AA 1.56(2) . ?
C51 C52 1.65(2) . ?
C51 C1A 1.366(19) . ?
C51 C2A 1.63(2) . ?
C51 C53 1.70(3) . ?

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
Te1 Pt1 Te2 90.403(16) . . ?
Te4 Pt1 Te2 175.687(18) . . ?
Te4 Pt1 Te1 90.447(17) . . ?
Te3 Pt1 Te2 89.521(17) . . ?
Te3 Pt1 Te1 175.794(18) . . ?
Te3 Pt1 Te4 89.941(17) . . ?
O1 Te2 Pt1 96.91(12) . . ?
O1 Te2 N2 163.80(19) . . ?
N2 Te2 Pt1 83.90(15) . . ?
C19 Te2 Pt1 106.71(17) . . ?
C19 Te2 O1 89.0(2) . . ?
C19 Te2 N2 75.3(2) . . ?
O4 Te1 Pt1 97.37(12) . . ?
O4 Te1 N1 164.69(19) . . ?
N1 Te1 Pt1 84.33(14) . . ?
C1 Te1 Pt1 107.45(18) . . ?
C1 Te1 O4 89.1(2) . . ?
C1 Te1 N1 75.9(2) . . ?
O3 Te4 Pt1 97.79(13) . . ?
O3 Te4 N4 164.34(19) . . ?
N4 Te4 Pt1 84.24(14) . . ?
C55 Te4 Pt1 104.5(2) . . ?
C55 Te4 O3 89.3(2) . . ?
C55 Te4 N4 75.2(2) . . ?
O2 Te3 Pt1 96.91(12) . . ?
O2 Te3 N3 168.1(2) . . ?
N3 Te3 Pt1 85.27(14) . . ?
C37 Te3 Pt1 105.03(18) . . ?
C37 Te3 O2 93.4(2) . . ?
C37 Te3 N3 74.8(2) . . ?
N1 O1 Te2 111.8(3) . . ?
N3 O3 Te4 110.3(3) . . ?
N4 O4 Te1 109.8(3) . . ?
N2 O2 Te3 110.8(3) . . ?
O1 N1 Te1 123.2(4) . . ?
C3 N1 Te1 117.3(4) . . ?
C3 N1 O1 119.4(6) . . ?
O3 N3 Te3 120.2(4) . . ?
C39 N3 Te3 116.8(5) . . ?
C39 N3 O3 122.4(6) . . ?
O2 N2 Te2 122.2(4) . . ?
C21 N2 Te2 116.7(5) . . ?
C21 N2 O2 121.0(5) . . ?
C28 C23 C19 117.3(6) . . ?
C24 C23 C19 122.5(6) . . ?
C24 C23 C28 120.2(6) . . ?
N3 C39 C38 111.6(6) . . ?
N3 C39 C40 123.2(7) . . ?
C38 C39 C40 124.7(7) . . ?
C23 C19 Te2 120.8(4) . . ?
C20 C19 Te2 113.2(5) . . ?
C20 C19 C23 125.6(6) . . ?
C19 C20 C21 121.8(6) . . ?
C1 C2 C3 122.8(6) . . ?
C23 C28 C27 119.9(7) . . ?
C46 C41 C37 116.7(7) . . ?
C42 C41 C37 123.8(8) . . ?
C42 C41 C46 119.3(8) . . ?
N2 C21 C20 112.2(6) . . ?
N2 C21 C22 123.2(6) . . ?
C20 C21 C22 124.5(6) . . ?
O4 N4 Te4 122.1(4) . . ?
C57 N4 Te4 116.5(5) . . ?
C57 N4 O4 121.3(6) . . ?
C25 C29 C30 109.5(7) . . ?
C25 C29 C31 108.6(6) . . ?
C30 C29 C31 108.8(8) . . ?
C32 C29 C25 113.0(7) . . ?
C32 C29 C30 107.8(7) . . ?
C32 C29 C31 109.0(7) . . ?
C23 C24 C25 121.5(7) . . ?
C60 C59 C55 118.4(7) . . ?
C64 C59 C55 122.2(7) . . ?
C64 C59 C60 119.3(7) . . ?
N1 C3 C2 111.7(6) . . ?
N1 C3 C4 123.7(6) . . ?
C2 C3 C4 124.6(6) . . ?
C2 C1 Te1 111.6(5) . . ?
C2 C1 C5 125.3(6) . . ?
C5 C1 Te1 123.1(5) . . ?
C7 C6 C5 121.3(7) . . ?
C41 C37 Te3 123.0(5) . . ?
C38 C37 Te3 112.2(5) . . ?
C38 C37 C41 123.9(7) . . ?
C37 C38 C39 122.2(7) . . ?
C59 C55 Te4 122.1(5) . . ?
C56 C55 Te4 112.2(5) . . ?
C56 C55 C59 125.6(7) . . ?
C6 C5 C1 117.3(6) . . ?
C10 C5 C1 122.9(6) . . ?
C10 C5 C6 119.8(7) . . ?
C5 C10 C9 121.7(7) . . ?
C24 C25 C29 119.6(7) . . ?
C26 C25 C29 122.3(7) . . ?
C26 C25 C24 118.1(7) . . ?
C61 C60 C59 121.0(8) . . ?
C25 C26 C27 121.9(7) . . ?
C45 C46 C41 120.8(8) . . ?
C10 C9 C8 117.3(7) . . ?
C10 C9 C15 120.5(7) . . ?
C8 C9 C15 121.9(7) . . ?
C63 C64 C59 121.3(8) . . ?
C28 C27 C26 118.3(7) . . ?
C28 C27 C33 121.5(7) . . ?
C26 C27 C33 120.1(7) . . ?
C9 C8 C7 122.7(7) . . ?
N4 C57 C58 123.2(7) . . ?
N4 C57 C56 112.5(6) . . ?
C56 C57 C58 124.2(6) . . ?
C6 C7 C8 117.1(7) . . ?
C6 C7 C11 122.5(7) . . ?
C8 C7 C11 120.4(7) . . ?
C55 C56 C57 122.5(7) . . ?
C43 C42 C41 120.1(9) . . ?
C7 C11 C14 107.8(6) . . ?
C13 C11 C7 109.5(7) . . ?
C13 C11 C14 109.0(7) . . ?
C12 C11 C7 112.8(6) . . ?
C12 C11 C13 107.9(7) . . ?
C12 C11 C14 109.7(7) . . ?
C61 C62 C63 124.7(7) . . ?
C27 C33 C35 109.3(7) . . ?
C34 C33 C27 112.1(6) . . ?
C34 C33 C35 108.2(8) . . ?
C36 C33 C27 109.0(7) . . ?
C36 C33 C34 108.8(8) . . ?
C36 C33 C35 109.3(7) . . ?
C64 C63 C62 116.8(8) . . ?
C64 C63 C65 119.3(8) . . ?
C62 C63 C65 123.9(8) . . ?
C18 C15 C9 109.3(8) . . ?
C18 C15 C17 110.5(10) . . ?
C18 C15 C16 108.4(9) . . ?
C17 C15 C9 112.8(7) . . ?
C17 C15 C16 107.0(9) . . ?
C16 C15 C9 108.9(8) . . ?
C60 C61 C62 116.8(8) . . ?
C60 C61 C69 121.5(8) . . ?
C62 C61 C69 121.7(7) . . ?
C46 C45 C47 119.4(9) . . ?
C44 C45 C46 117.6(10) . . ?
C44 C45 C47 123.0(9) . . ?
C63 C65 C68 109.3(8) . . ?
C67 C65 C63 108.7(8) . . ?
C67 C65 C68 110.2(10) . . ?
C66 C65 C63 113.8(8) . . ?
C66 C65 C67 109.5(9) . . ?
C66 C65 C68 105.3(8) . . ?
C45 C44 C43 124.2(10) . . ?
C42 C43 C51 119.3(10) . . ?
C44 C43 C42 117.9(9) . . ?
C44 C43 C51 122.8(10) . . ?
F6 B2 F8 110.7(7) . . ?
F6 B2 F7 110.0(7) . . ?
F6 B2 F5 109.7(6) . . ?
F8 B2 F7 108.7(6) . . ?
F5 B2 F8 109.7(6) . . ?
F5 B2 F7 108.0(7) . . ?
C45 C47 C49 104.6(10) . . ?
C50 C47 C45 112.1(9) . . ?
C50 C47 C48 113.4(12) . . ?
C50 C47 C49 107.7(13) . . ?
C48 C47 C45 114.9(11) . . ?
C48 C47 C49 103.0(11) . . ?
C61 C69 C02M 113.0(8) . . ?
C61 C69 C02P 102.9(8) . . ?
C61 C69 C72 105.4(10) . . ?
C61 C69 C71 113.1(13) . . ?
C02B C69 C61 114.5(11) . . ?
C02B C69 C02M 115.1(13) . . ?
C02B C69 C02P 108.2(11) . . ?
C02M C69 C02P 101.4(9) . . ?
C71 C69 C72 95.1(15) . . ?
C70 C69 C61 119.0(14) . . ?
C70 C69 C72 104.8(18) . . ?
C70 C69 C71 115.4(18) . . ?
F4 B1 F2 108.8(7) . . ?
F1 B1 F4 110.4(8) . . ?
F1 B1 F3 110.7(7) . . ?
F1 B1 F2 109.9(8) . . ?
F3 B1 F4 108.4(8) . . ?
F3 B1 F2 108.6(7) . . ?
C43 C51 C3AA 105.1(9) . . ?
C43 C51 C52 109.7(12) . . ?
C43 C51 C2A 106.3(12) . . ?
C43 C51 C53 113.2(11) . . ?
C54 C51 C43 113.7(12) . . ?
C54 C51 C3AA 116.2(17) . . ?
C54 C51 C52 110.8(16) . . ?
C3AA C51 C52 100.3(11) . . ?
C1A C51 C43 118.3(13) . . ?
C1A C51 C2A 111.8(17) . . ?
C1A C51 C53 110.5(17) . . ?
C2A C51 C53 93.9(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 821.3 190.6 ?
2 0.000 0.500 0.500 821.3 190.6 ?
3 0.097 0.556 0.037 7.2 0.0 ?
4 0.097 0.944 0.537 7.2 0.0 ?
5 0.208 0.179 0.194 7.2 0.0 ?
6 0.208 0.321 0.694 7.2 0.0 ?
7 0.792 0.679 0.306 7.2 0.0 ?
8 0.792 0.821 0.806 7.2 0.0 ?
9 0.903 0.056 0.463 7.2 0.0 ?
10 0.903 0.444 0.963 7.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_0m_a                
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.1 Ratio
RESPONSE: This alert is due to rotational disorder about the tert-butyl groups
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# end Validation Reply Form
