# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1-k_sg15
_database_code_depnum_ccdc_archive 'CCDC 2017478'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT082_1-k_sg15            
;
PROBLEM: High R1 Value .................................. 0.16 Report
RESPONSE: 
The large R values are a result of the crystal quality (the crystals 
are very unstable) and subsequently unresolved disorder. Possibly, the 
molecules pack inefficiently in the crystal due to partial decomposition. 
However, a chemically reasonable structure was obtained. 

;
_vrf_PLAT084_1-k_sg15            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.42 Report
RESPONSE: The high R1 value is due to unresolved disorder and weak 
diffraction (partly due to dynamic symmetry). However, a chemically
reasonable structure was obtained.
;
_vrf_PLAT340_1-k_sg15            
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01792 Ang.
RESPONSE: Thw low bond precision is due to unresolved, whole molecule 
disorder.
;
# end Validation Reply Form
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r6158)
;
_shelx_SHELXL_version_number     2018/3
# CHEMICAL DATA

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C28 H51 N6 P)2, (C4 H8 O)4, K2'
_chemical_formula_sum            'C72 H136 K2 N12 O4 P2'
_chemical_formula_weight         1374.06
_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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8786(16)
_cell_length_b                   20.720(2)
_cell_length_c                   22.088(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.938(4)
_cell_angle_gamma                90
_cell_volume                     7714.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.929

# EXPERIMENTAL DATA

_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0967 after correction.
The Ratio of minimum to maximum transmission is 0.6516.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1348
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.065
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.854
_reflns_number_gt                4853
_reflns_number_total             6615
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
# REFINEMENT DATA
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.808
_refine_ls_hydrogen_treatment    constr
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     885
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1627
_refine_ls_restrained_S_all      2.703
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4009
_refine_ls_wR_factor_ref         0.4197
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.842(3)
 0.158(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O1_5-C1_5 = O1_5-C4_5
 O1_6-C1_6 = O1_6-C4_6
 O1_8-C1_8 = O1_8-C4_8
 O1_9-C1_9 = O1_9-C4_9
 1.436 with sigma of 0.03
 C2_5-C1_5 = C3_5-C2_5 = C4_5-C3_5
 C2_6-C1_6 = C3_6-C2_6 = C4_6-C3_6
 C2_8-C1_8 = C3_8-C2_8 = C4_8-C3_8
 C2_9-C1_9 = C3_9-C2_9 = C4_9-C3_9
 1.536 with sigma of 0.03
 K1-O1_6 \\sim K1-O1_9
 with sigma of 0.004
 K1-N1_12 \\sim K1-N1_13
 with sigma of 0.02
 K1-O1_5 \\sim K1-O1_8
 with sigma of 0.004
 K1-N1_10 \\sim K1-N1_11
 with sigma of 0.02
 N1_12-C7 \\sim N1_13-C7
 with sigma of 0.002
 N1_13-C7 \\sim N1_10-C7
 with sigma of 0.002
 N1_10-C7 \\sim N1_11-C7
 with sigma of 0.002
 C4_10-C3_10 \\sim C5_10-C4_10
 with sigma of 0.002
 C3_13-C2_13 \\sim C4_13-C3_13
 with sigma of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C1_5) \\sim Ueq, Uanis(C1_6) \\sim Ueq, Uanis(C1_8) \\sim Ueq,
Uanis(C1_9) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2_5) \\sim Ueq, Uanis(C2_6) \\sim Ueq, Uanis(C2_8) \\sim Ueq,
Uanis(C2_9) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3_5) \\sim Ueq, Uanis(C3_6) \\sim Ueq, Uanis(C3_8) \\sim Ueq,
Uanis(C3_9) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O1_6) = Uanis(O1_9)
Uanis(N1_10) = Uanis(N1_11)
Uanis(C1_12) = Uanis(C2_12) = Uanis(C3_12) = Uanis(C4_12) = Uanis(C5_12) =
Uanis(C6_12) = Uanis(C1_13) = Uanis(C2_13) = Uanis(C3_13) = Uanis(C4_13) =
Uanis(C5_13) = Uanis(C6_13) = Uanis(N1_12) = Uanis(N1_13)
5. Rigid body (RIGU) restrains
 C1_5, C2_5, C3_5, C4_5, O1_5
 C1_6, C2_6, C3_6, C4_6, O1_6
 C1_8, C2_8, C3_8, C4_8, O1_8
 C1_9, C2_9, C3_9, C4_9, O1_9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 N1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10
 N1_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11
 N1_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12
 N1_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Same fragment restrains
{N1_11, C1_11, C2_11, C3_11, C4_11, C5_11, C6_11}
{N1_12, C1_12, C2_12, C3_12, C4_12, C5_12, C6_12}
{N1_13, C1_13, C2_13, C3_13, C4_13, C5_13, C6_13}
as
{N1_10, C1_10, C2_10, C3_10, C4_10, C5_10, C6_10} sigma for 1-2: 0.002 1-3:
0.004
{C1_6, C2_6, C3_6, C4_6, O1_6}
{C1_8, C2_8, C3_8, C4_8, O1_8}
{C1_9, C2_9, C3_9, C4_9, O1_9}
as
{C1_5, C2_5, C3_5, C4_5, O1_5} sigma for 1-2: 0.002 1-3: 0.004
7. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) O1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) O1(0.5)
 N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 N1(0.5) C1(0.5) H1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
8.a Ternary CH refined with riding coordinates:
 C1(H1), C1(H1), C1(H1), C1(H1)
8.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B),
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C1(H1A,H1B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K Uani 0.04227(12) 0.55873(9) 0.18469(9) 1.000 0.0534(7) d D . .
P1 P Uani -0.29342(13) 0.55304(14) 0.14978(12) 1.000 0.0631(9) d . . .
O1_5 O Uani 0.0911(8) 0.4901(7) 0.0832(6) 0.500 0.092(5) d DP A 1
O1_6 O Uani 0.1333(9) 0.6380(6) 0.0984(6) 0.500 0.088(3) d DP A 1
O1_8 O Uani 0.1270(10) 0.4801(7) 0.1069(6) 0.500 0.091(5) d DP A 2
O1_9 O Uani 0.1054(8) 0.6492(7) 0.0928(7) 0.500 0.088(3) d DP A 2
N2_3 N Uani -0.3384(5) 0.6180(5) 0.1206(4) 1.000 0.072(2) d . . .
N2 N Uani -0.2031(4) 0.5566(4) 0.1406(4) 1.000 0.064(2) d . . .
N3_4 N Uani -0.3288(4) 0.5515(4) 0.2178(4) 1.000 0.060(2) d . . .
N4_7 N Uani -0.3339(5) 0.4870(5) 0.1179(4) 1.000 0.075(2) d . . .
N1_10 N Uani -0.1078(6) 0.5042(3) 0.2100(5) 0.500 0.061(2) d DP A 1
N1_11 N Uani -0.1101(6) 0.5042(3) 0.2119(6) 0.500 0.061(2) d DP A 2
N1_12 N Uani -0.1091(6) 0.6141(3) 0.2044(5) 0.500 0.0500(13) d DP A 2
N1_13 N Uani -0.1107(6) 0.6108(3) 0.2129(4) 0.500 0.0500(13) d DP A 1
C1_3 C Uani -0.4216(7) 0.7243(9) 0.0663(9) 1.000 0.141(6) d . . .
C2_3 C Uani -0.3082(8) 0.6472(9) 0.0686(7) 1.000 0.125(5) d . . .
C3_3 C Uani -0.3316(7) 0.7130(9) 0.0636(8) 1.000 0.140(6) d . . .
C5_3 C Uani -0.4525(6) 0.6894(6) 0.1181(6) 1.000 0.084(4) d . . .
C6_3 C Uani -0.4258(6) 0.6219(6) 0.1208(6) 1.000 0.079(3) d . . .
C1_4 C Uani -0.3719(6) 0.5493(6) 0.3436(5) 1.000 0.075(3) d . . .
C7 C Uani -0.1407(5) 0.55771(19) 0.1856(5) 1.000 0.0532(18) d D . .
C2_4 C Uani -0.3167(6) 0.4921(6) 0.2570(5) 1.000 0.075(3) d . . .
C3_4 C Uani -0.3745(7) 0.4920(5) 0.3034(5) 1.000 0.082(3) d . . .
C5_4 C Uani -0.3780(6) 0.6088(5) 0.3054(5) 1.000 0.070(3) d . . .
C6_4 C Uani -0.3185(5) 0.6106(5) 0.2565(4) 1.000 0.065(2) d . . .
C1_5 C Uani 0.1736(9) 0.4889(8) 0.0930(9) 0.500 0.076(5) d DUP A 1
C2_5 C Uani 0.2068(8) 0.4277(8) 0.0688(8) 0.500 0.060(4) d DUP A 1
C3_5 C Uani 0.1402(11) 0.4068(11) 0.0235(10) 0.500 0.103(7) d DUP A 1
C4_5 C Uani 0.0682(9) 0.4348(11) 0.0471(12) 0.500 0.150(12) d DP A 1
C1_6 C Uani 0.0965(11) 0.6568(7) 0.0431(7) 0.500 0.072(4) d DUP A 1
C2_6 C Uani 0.1238(14) 0.7224(7) 0.0252(7) 0.500 0.087(7) d DUP A 1
C3_6 C Uani 0.1678(15) 0.7458(7) 0.0833(8) 0.500 0.095(7) d DUP A 1
C4_6 C Uani 0.1909(12) 0.6866(8) 0.1159(8) 0.500 0.097(6) d DP A 1
C1_7 C Uani -0.4162(7) 0.4044(6) 0.0291(5) 1.000 0.079(3) d . . .
C2_7 C Uani -0.2922(7) 0.4432(7) 0.0783(6) 1.000 0.109(4) d . . .
C3_7 C Uani -0.3320(8) 0.4291(8) 0.0227(7) 1.000 0.116(5) d . . .
C5_7 C Uani -0.4597(6) 0.4458(5) 0.0736(5) 1.000 0.077(3) d . . .
C6_7 C Uani -0.4146(6) 0.4588(6) 0.1283(5) 1.000 0.082(3) d . . .
C1_8 C Uani 0.1666(16) 0.4210(9) 0.1128(7) 0.500 0.117(8) d DUP A 2
C2_8 C Uani 0.1715(15) 0.3890(10) 0.0525(8) 0.500 0.113(8) d DUP A 2
C3_8 C Uani 0.1073(15) 0.4250(10) 0.0146(8) 0.500 0.104(8) d DUP A 2
C4_8 C Uani 0.1012(17) 0.4879(9) 0.0443(8) 0.500 0.122(8) d DP A 2
C1_9 C Uani 0.1862(10) 0.6353(9) 0.1015(9) 0.500 0.118(8) d DUP A 2
C2_9 C Uani 0.2351(9) 0.6926(11) 0.0861(13) 0.500 0.132(9) d DUP A 2
C3_9 C Uani 0.1758(12) 0.7320(10) 0.0467(12) 0.500 0.134(9) d DUP A 2
C4_9 C Uani 0.0980(11) 0.7129(9) 0.0672(13) 0.500 0.128(11) d DP A 2
C1_10 C Uani -0.1372(7) 0.4445(4) 0.1795(6) 0.500 0.078(5) d DP A 1
C2_10 C Uani -0.0837(9) 0.4264(6) 0.1281(7) 0.500 0.079(6) d DP A 1
C3_10 C Uani -0.1052(11) 0.3607(6) 0.1009(7) 0.500 0.090(6) d DP A 1
C4_10 C Uani -0.1017(10) 0.3077(5) 0.1489(8) 0.500 0.093(7) d DP A 1
C5_10 C Uani -0.1601(10) 0.3251(5) 0.1968(8) 0.500 0.092(7) d DP A 1
C6_10 C Uani -0.1369(10) 0.3901(4) 0.2254(7) 0.500 0.087(6) d DP A 1
C1_11 C Uani -0.1360(6) 0.4373(4) 0.1979(6) 0.500 0.060(4) d DP A 2
C2_11 C Uani -0.0859(9) 0.4085(5) 0.1487(6) 0.500 0.059(5) d DP A 2
C3_11 C Uani -0.1037(10) 0.3370(5) 0.1384(6) 0.500 0.053(4) d DP A 2
C4_11 C Uani -0.0912(9) 0.2981(5) 0.1967(6) 0.500 0.059(5) d DP A 2
C5_11 C Uani -0.1463(10) 0.3254(5) 0.2430(6) 0.500 0.062(5) d DP A 2
C6_11 C Uani -0.1265(9) 0.3966(4) 0.2547(6) 0.500 0.057(4) d DP A 2
C1_12 C Uani -0.1308(6) 0.6809(4) 0.1863(5) 0.500 0.0500(13) d DP A 2
C2_12 C Uani -0.0794(8) 0.7038(5) 0.1353(6) 0.500 0.0500(13) d DP A 2
C3_12 C Uani -0.0920(9) 0.7752(4) 0.1210(5) 0.500 0.0500(13) d DP A 2
C4_12 C Uani -0.0757(8) 0.8172(4) 0.1770(5) 0.500 0.0500(13) d DP A 2
C5_12 C Uani -0.1325(8) 0.7962(4) 0.2248(6) 0.500 0.0500(13) d DP A 2
C6_12 C Uani -0.1179(8) 0.7251(4) 0.2406(6) 0.500 0.0500(13) d DP A 2
C1_13 C Uani -0.1412(6) 0.6679(4) 0.1786(5) 0.500 0.0500(13) d DP A 1
C2_13 C Uani -0.0887(8) 0.6817(5) 0.1255(5) 0.500 0.0500(13) d DP A 1
C3_13 C Uani -0.1094(9) 0.7457(5) 0.0946(5) 0.500 0.0500(13) d DP A 1
C4_13 C Uani -0.1048(8) 0.8020(5) 0.1391(5) 0.500 0.0500(13) d DP A 1
C5_13 C Uani -0.1631(8) 0.7886(5) 0.1881(6) 0.500 0.0500(13) d DP A 1
C6_13 C Uani -0.1403(8) 0.7256(4) 0.2207(6) 0.500 0.0500(13) d DP A 1
H1A_3 H Uiso -0.43225 0.77104 0.07042 1.000 0.1700 c RU . .
H1B_3 H Uiso -0.44895 0.70910 0.02816 1.000 0.1700 c RU . .
H2A_3 H Uiso -0.32790 0.62349 0.03196 1.000 0.1500 c RU . .
H2B_3 H Uiso -0.24960 0.64450 0.07108 1.000 0.1500 c RU . .
H3A_3 H Uiso -0.31393 0.73027 0.02475 1.000 0.1680 c RU . .
H3B_3 H Uiso -0.30406 0.73770 0.09674 1.000 0.1680 c RU . .
H5A_3 H Uiso -0.51120 0.69040 0.11491 1.000 0.1000 c RU . .
H5B_3 H Uiso -0.43480 0.71154 0.15607 1.000 0.1000 c RU . .
H6A_3 H Uiso -0.44952 0.59794 0.08562 1.000 0.0950 c RU . .
H6B_3 H Uiso -0.44402 0.60150 0.15818 1.000 0.0950 c RU . .
H1A_4 H Uiso -0.32158 0.54967 0.36870 1.000 0.0900 c RU . .
H1B_4 H Uiso -0.41644 0.54766 0.37108 1.000 0.0900 c RU . .
H2A_4 H Uiso -0.32317 0.45276 0.23174 1.000 0.0890 c RU . .
H2B_4 H Uiso -0.26242 0.49205 0.27619 1.000 0.0890 c RU . .
H3A_4 H Uiso -0.36618 0.45292 0.32864 1.000 0.0980 c RU . .
H3B_4 H Uiso -0.42820 0.48901 0.28331 1.000 0.0980 c RU . .
H5A_4 H Uiso -0.43218 0.61149 0.28616 1.000 0.0830 c RU . .
H5B_4 H Uiso -0.36990 0.64706 0.33184 1.000 0.0830 c RU . .
H6A_4 H Uiso -0.26396 0.61200 0.27523 1.000 0.0780 c RU . .
H6B_4 H Uiso -0.32693 0.64974 0.23132 1.000 0.0780 c RU . .
H1A_5 H Uiso 0.18744 0.49213 0.13703 0.500 0.0910 c RUP A 1
H1B_5 H Uiso 0.19714 0.52632 0.07273 0.500 0.0910 c RUP A 1
H2A_5 H Uiso 0.21626 0.39521 0.10123 0.500 0.0710 c RUP A 1
H2B_5 H Uiso 0.25684 0.43560 0.04848 0.500 0.0710 c RUP A 1
H3A_5 H Uiso 0.14920 0.42367 -0.01748 0.500 0.1240 c RUP A 1
H3B_5 H Uiso 0.13629 0.35918 0.02154 0.500 0.1240 c RUP A 1
H4A_5 H Uiso 0.03097 0.44778 0.01324 0.500 0.1790 c RUP A 1
H4B_5 H Uiso 0.04142 0.40263 0.07222 0.500 0.1790 c RUP A 1
H1A_6 H Uiso 0.03825 0.65725 0.04660 0.500 0.0860 c RUP A 1
H1B_6 H Uiso 0.10902 0.62523 0.01136 0.500 0.0860 c RUP A 1
H2A_6 H Uiso 0.07839 0.75081 0.01362 0.500 0.1050 c RUP A 1
H2B_6 H Uiso 0.15966 0.71997 -0.00882 0.500 0.1050 c RUP A 1
H3A_6 H Uiso 0.21506 0.77146 0.07383 0.500 0.1140 c RUP A 1
H3B_6 H Uiso 0.13270 0.77269 0.10757 0.500 0.1140 c RUP A 1
H4A_6 H Uiso 0.24449 0.67281 0.10509 0.500 0.1170 c RUP A 1
H4B_6 H Uiso 0.19157 0.69394 0.16021 0.500 0.1170 c RUP A 1
H1A_7 H Uiso -0.44532 0.40529 -0.01094 1.000 0.0950 c RU . .
H1B_7 H Uiso -0.41432 0.35920 0.04352 1.000 0.0950 c RU . .
H2A_7 H Uiso -0.24005 0.46240 0.07026 1.000 0.1300 c RU . .
H2B_7 H Uiso -0.28195 0.40213 0.10033 1.000 0.1300 c RU . .
H3A_7 H Uiso -0.30145 0.39623 0.00124 1.000 0.1390 c RU . .
H3B_7 H Uiso -0.33406 0.46866 -0.00256 1.000 0.1390 c RU . .
H5A_7 H Uiso -0.47456 0.48722 0.05386 1.000 0.0920 c RU . .
H5B_7 H Uiso -0.50930 0.42352 0.08356 1.000 0.0920 c RU . .
H6A_7 H Uiso -0.40771 0.41824 0.15168 1.000 0.0990 c RU . .
H6B_7 H Uiso -0.44443 0.48936 0.15304 1.000 0.0990 c RU . .
H1A_8 H Uiso 0.13804 0.39258 0.14035 0.500 0.1420 c RUP A 2
H1B_8 H Uiso 0.22079 0.42820 0.13090 0.500 0.1420 c RUP A 2
H2A_8 H Uiso 0.15959 0.34235 0.05485 0.500 0.1360 c RUP A 2
H2B_8 H Uiso 0.22443 0.39497 0.03595 0.500 0.1360 c RUP A 2
H3A_8 H Uiso 0.12284 0.43013 -0.02778 0.500 0.1250 c RUP A 2
H3B_8 H Uiso 0.05619 0.40156 0.01448 0.500 0.1250 c RUP A 2
H4A_8 H Uiso 0.13493 0.51994 0.02458 0.500 0.1440 c RUP A 2
H4B_8 H Uiso 0.04561 0.50334 0.04109 0.500 0.1440 c RUP A 2
H1A_9 H Uiso 0.19982 0.59840 0.07550 0.500 0.1390 c RUP A 2
H1B_9 H Uiso 0.19811 0.62289 0.14425 0.500 0.1390 c RUP A 2
H2A_9 H Uiso 0.28165 0.67994 0.06337 0.500 0.1580 c RUP A 2
H2B_9 H Uiso 0.25329 0.71671 0.12299 0.500 0.1580 c RUP A 2
H3A_9 H Uiso 0.18469 0.77880 0.05276 0.500 0.1610 c RUP A 2
H3B_9 H Uiso 0.18034 0.72163 0.00328 0.500 0.1610 c RUP A 2
H4A_9 H Uiso 0.08029 0.74366 0.09798 0.500 0.1550 c RUP A 2
H4B_9 H Uiso 0.05829 0.71279 0.03256 0.500 0.1550 c RUP A 2
H1_10 H Uiso -0.19254 0.45166 0.16247 0.500 0.0930 c RUP A 1
H2A_10 H Uiso -0.08872 0.45970 0.09593 0.500 0.0950 c RUP A 1
H2B_10 H Uiso -0.02775 0.42579 0.14390 0.500 0.0950 c RUP A 1
H3A_10 H Uiso -0.15935 0.36255 0.08156 0.500 0.1080 c RUP A 1
H3B_10 H Uiso -0.06797 0.35009 0.06913 0.500 0.1080 c RUP A 1
H4A_10 H Uiso -0.11618 0.26559 0.13016 0.500 0.1110 c RUP A 1
H4B_10 H Uiso -0.04735 0.30428 0.16767 0.500 0.1110 c RUP A 1
H5A_10 H Uiso -0.21445 0.32761 0.17789 0.500 0.1110 c RUP A 1
H5B_10 H Uiso -0.15936 0.29125 0.22846 0.500 0.1110 c RUP A 1
H6A_10 H Uiso -0.17448 0.40072 0.25689 0.500 0.1040 c RUP A 1
H6B_10 H Uiso -0.08330 0.38655 0.24539 0.500 0.1040 c RUP A 1
H1_11 H Uiso -0.19308 0.43763 0.18323 0.500 0.0720 c RUP A 2
H2A_11 H Uiso -0.09664 0.43228 0.11025 0.500 0.0700 c RUP A 2
H2B_11 H Uiso -0.02893 0.41383 0.16070 0.500 0.0700 c RUP A 2
H3A_11 H Uiso -0.15927 0.33201 0.12255 0.500 0.0640 c RUP A 2
H3B_11 H Uiso -0.06865 0.31989 0.10755 0.500 0.0640 c RUP A 2
H4A_11 H Uiso -0.10346 0.25207 0.18893 0.500 0.0700 c RUP A 2
H4B_11 H Uiso -0.03530 0.30154 0.21229 0.500 0.0700 c RUP A 2
H5A_11 H Uiso -0.20214 0.32118 0.22751 0.500 0.0740 c RUP A 2
H5B_11 H Uiso -0.13978 0.30074 0.28136 0.500 0.0740 c RUP A 2
H6A_11 H Uiso -0.16164 0.41366 0.28543 0.500 0.0690 c RUP A 2
H6B_11 H Uiso -0.07109 0.40003 0.27140 0.500 0.0690 c RUP A 2
H1_12 H Uiso -0.18796 0.68222 0.17197 0.500 0.0600 c RUP A 2
H2A_12 H Uiso -0.02279 0.69632 0.14733 0.500 0.0600 c RUP A 2
H2B_12 H Uiso -0.09237 0.67801 0.09836 0.500 0.0600 c RUP A 2
H3A_12 H Uiso -0.05625 0.78831 0.08901 0.500 0.0600 c RUP A 2
H3B_12 H Uiso -0.14732 0.78201 0.10524 0.500 0.0600 c RUP A 2
H4A_12 H Uiso -0.02008 0.81164 0.19259 0.500 0.0600 c RUP A 2
H4B_12 H Uiso -0.08429 0.86321 0.16665 0.500 0.0600 c RUP A 2
H5A_12 H Uiso -0.12387 0.82306 0.26167 0.500 0.0600 c RUP A 2
H5B_12 H Uiso -0.18798 0.80225 0.20916 0.500 0.0600 c RUP A 2
H6A_12 H Uiso -0.06284 0.71993 0.25748 0.500 0.0600 c RUP A 2
H6B_12 H Uiso -0.15412 0.71206 0.27232 0.500 0.0600 c RUP A 2
H1_13 H Uiso -0.19674 0.65942 0.16280 0.500 0.0600 c RUP A 1
H2A_13 H Uiso -0.03246 0.68251 0.14050 0.500 0.0600 c RUP A 1
H2B_13 H Uiso -0.09514 0.64638 0.09544 0.500 0.0600 c RUP A 1
H3A_13 H Uiso -0.16368 0.74322 0.07555 0.500 0.0600 c RUP A 1
H3B_13 H Uiso -0.07225 0.75359 0.06206 0.500 0.0600 c RUP A 1
H4A_13 H Uiso -0.11874 0.84282 0.11791 0.500 0.0600 c RUP A 1
H4B_13 H Uiso -0.05025 0.80600 0.15752 0.500 0.0600 c RUP A 1
H5A_13 H Uiso -0.16201 0.82468 0.21759 0.500 0.0600 c RUP A 1
H5B_13 H Uiso -0.21756 0.78514 0.16956 0.500 0.0600 c RUP A 1
H6A_13 H Uiso -0.08649 0.73030 0.24033 0.500 0.0600 c RUP A 1
H6B_13 H Uiso -0.17766 0.71774 0.25303 0.500 0.0600 c RUP A 1


# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1_5 2.814(14) . . yes
K1 O1_6 2.999(14) . . yes
K1 O1_8 2.811(15) . . yes
K1 O1_9 2.998(15) . . yes
K1 N1_10 2.855(10) . . yes
K1 N1_11 2.900(10) . . yes
K1 N1_12 2.854(10) . . yes
K1 N1_13 2.895(10) . . yes
K1 N1_10 2.765(10) . 2_555 yes
K1 N1_11 2.745(12) . 2_555 yes
K1 N1_12 2.882(11) . 2_555 yes
K1 N1_13 2.711(9) . 2_555 yes
P1 N2_3 1.659(10) . . yes
P1 N2 1.550(7) . . yes
P1 N3_4 1.645(9) . . yes
P1 N4_7 1.669(10) . . yes
O1_5 C1_5 1.40(2) . . yes
O1_5 C4_5 1.44(3) . . yes
O1_6 C1_6 1.40(2) . . yes
O1_6 C4_6 1.44(2) . . yes
O1_8 C1_8 1.40(3) . . yes
O1_8 C4_8 1.44(2) . . yes
O1_9 C1_9 1.40(2) . . yes
O1_9 C4_9 1.44(3) . . yes
N2_3 C2_3 1.416(18) . . yes
N2_3 C6_3 1.478(13) . . yes
N2 C7 1.411(13) . . yes
N3_4 C2_4 1.513(15) . . yes
N3_4 C6_4 1.498(13) . . yes
N4_7 C2_7 1.465(16) . . yes
N4_7 C6_7 1.511(14) . . yes
N1_10 C7 1.341(10) . . yes
N1_10 C1_10 1.482(13) . . yes
N1_11 C7 1.343(11) . . yes
N1_11 C1_11 1.481(11) . . yes
N1_12 C7 1.341(9) . . yes
N1_12 C1_12 1.482(11) . . yes
N1_13 C7 1.341(10) . . yes
N1_13 C1_13 1.483(12) . . yes
C1_3 C3_3 1.541(17) . . no
C1_3 C5_3 1.47(2) . . no
C2_3 C3_3 1.42(3) . . no
C5_3 C6_3 1.470(17) . . no
C1_4 C3_4 1.482(16) . . no
C1_4 C5_4 1.495(16) . . no
C2_4 C3_4 1.451(16) . . no
C5_4 C6_4 1.513(14) . . no
C1_5 C2_5 1.50(2) . . no
C2_5 C3_5 1.53(3) . . no
C3_5 C4_5 1.47(3) . . no
C1_6 C2_6 1.50(2) . . no
C2_6 C3_6 1.53(3) . . no
C3_6 C4_6 1.47(2) . . no
C1_7 C3_7 1.524(18) . . no
C1_7 C5_7 1.522(16) . . no
C2_7 C3_7 1.40(2) . . no
C5_7 C6_7 1.420(15) . . no
C1_8 C2_8 1.49(2) . . no
C2_8 C3_8 1.53(3) . . no
C3_8 C4_8 1.47(3) . . no
C1_9 C2_9 1.50(3) . . no
C2_9 C3_9 1.53(3) . . no
C3_9 C4_9 1.47(3) . . no
C1_10 C2_10 1.53(2) . . no
C1_10 C6_10 1.516(16) . . no
C2_10 C3_10 1.524(19) . . no
C3_10 C4_10 1.53(2) . . no
C4_10 C5_10 1.53(2) . . no
C5_10 C6_10 1.530(16) . . no
C1_11 C2_11 1.532(18) . . no
C1_11 C6_11 1.513(17) . . no
C2_11 C3_11 1.526(15) . . no
C3_11 C4_11 1.525(18) . . no
C4_11 C5_11 1.53(2) . . no
C5_11 C6_11 1.532(14) . . no
C1_12 C2_12 1.532(17) . . no
C1_12 C6_12 1.516(15) . . no
C2_12 C3_12 1.525(14) . . no
C3_12 C4_12 1.526(15) . . no
C4_12 C5_12 1.525(18) . . no
C5_12 C6_12 1.531(12) . . no
C1_13 C2_13 1.533(16) . . no
C1_13 C6_13 1.514(14) . . no
C2_13 C3_13 1.524(15) . . no
C3_13 C4_13 1.525(15) . . no
C4_13 C5_13 1.525(18) . . no
C5_13 C6_13 1.530(15) . . no
C1_3 H1A_3 0.9900 . . no
C1_3 H1B_3 0.9900 . . no
C2_3 H2A_3 0.9900 . . no
C2_3 H2B_3 0.9900 . . no
C3_3 H3A_3 0.9900 . . no
C3_3 H3B_3 0.9900 . . no
C5_3 H5A_3 0.9900 . . no
C5_3 H5B_3 0.9900 . . no
C6_3 H6A_3 0.9900 . . no
C6_3 H6B_3 0.9900 . . no
C1_4 H1A_4 0.9900 . . no
C1_4 H1B_4 0.9900 . . no
C2_4 H2A_4 0.9900 . . no
C2_4 H2B_4 0.9900 . . no
C3_4 H3A_4 0.9900 . . no
C3_4 H3B_4 0.9900 . . no
C5_4 H5A_4 0.9900 . . no
C5_4 H5B_4 0.9900 . . no
C6_4 H6A_4 0.9900 . . no
C6_4 H6B_4 0.9900 . . no
C1_5 H1A_5 0.9900 . . no
C1_5 H1B_5 0.9900 . . no
C2_5 H2A_5 0.9900 . . no
C2_5 H2B_5 0.9900 . . no
C3_5 H3A_5 0.9900 . . no
C3_5 H3B_5 0.9900 . . no
C4_5 H4A_5 0.9900 . . no
C4_5 H4B_5 0.9900 . . no
C1_6 H1A_6 0.9900 . . no
C1_6 H1B_6 0.9900 . . no
C2_6 H2A_6 0.9900 . . no
C2_6 H2B_6 0.9900 . . no
C3_6 H3A_6 0.9900 . . no
C3_6 H3B_6 0.9900 . . no
C4_6 H4A_6 0.9900 . . no
C4_6 H4B_6 0.9900 . . no
C1_7 H1A_7 0.9900 . . no
C1_7 H1B_7 0.9900 . . no
C2_7 H2A_7 0.9900 . . no
C2_7 H2B_7 0.9900 . . no
C3_7 H3A_7 0.9900 . . no
C3_7 H3B_7 0.9900 . . no
C5_7 H5A_7 0.9900 . . no
C5_7 H5B_7 0.9900 . . no
C6_7 H6A_7 0.9900 . . no
C6_7 H6B_7 0.9900 . . no
C1_8 H1A_8 0.9900 . . no
C1_8 H1B_8 0.9900 . . no
C2_8 H2A_8 0.9900 . . no
C2_8 H2B_8 0.9900 . . no
C3_8 H3A_8 0.9900 . . no
C3_8 H3B_8 0.9900 . . no
C4_8 H4A_8 0.9900 . . no
C4_8 H4B_8 0.9900 . . no
C1_9 H1A_9 0.9900 . . no
C1_9 H1B_9 0.9900 . . no
C2_9 H2A_9 0.9900 . . no
C2_9 H2B_9 0.9900 . . no
C3_9 H3A_9 0.9900 . . no
C3_9 H3B_9 0.9900 . . no
C4_9 H4A_9 0.9900 . . no
C4_9 H4B_9 0.9900 . . no
C1_10 H1_10 1.0000 . . no
C2_10 H2A_10 0.9900 . . no
C2_10 H2B_10 0.9900 . . no
C3_10 H3A_10 0.9900 . . no
C3_10 H3B_10 0.9900 . . no
C4_10 H4A_10 0.9900 . . no
C4_10 H4B_10 0.9900 . . no
C5_10 H5A_10 0.9900 . . no
C5_10 H5B_10 0.9900 . . no
C6_10 H6A_10 0.9900 . . no
C6_10 H6B_10 0.9900 . . no
C1_11 H1_11 1.0000 . . no
C2_11 H2A_11 0.9900 . . no
C2_11 H2B_11 0.9900 . . no
C3_11 H3A_11 0.9900 . . no
C3_11 H3B_11 0.9900 . . no
C4_11 H4A_11 0.9900 . . no
C4_11 H4B_11 0.9900 . . no
C5_11 H5A_11 0.9900 . . no
C5_11 H5B_11 0.9900 . . no
C6_11 H6A_11 0.9900 . . no
C6_11 H6B_11 0.9900 . . no
C1_12 H1_12 1.0000 . . no
C2_12 H2A_12 0.9900 . . no
C2_12 H2B_12 0.9900 . . no
C3_12 H3A_12 0.9900 . . no
C3_12 H3B_12 0.9900 . . no
C4_12 H4A_12 0.9900 . . no
C4_12 H4B_12 0.9900 . . no
C5_12 H5A_12 0.9900 . . no
C5_12 H5B_12 0.9900 . . no
C6_12 H6A_12 0.9900 . . no
C6_12 H6B_12 0.9900 . . no
C1_13 H1_13 1.0000 . . no
C2_13 H2A_13 0.9900 . . no
C2_13 H2B_13 0.9900 . . no
C3_13 H3A_13 0.9900 . . no
C3_13 H3B_13 0.9900 . . no
C4_13 H4A_13 0.9900 . . no
C4_13 H4B_13 0.9900 . . no
C5_13 H5A_13 0.9900 . . no
C5_13 H5B_13 0.9900 . . no
C6_13 H6A_13 0.9900 . . no
C6_13 H6B_13 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_5 K1 O1_6 65.8(4) . . . yes
O1_5 K1 O1_8 16.5(4) . . . yes
O1_5 K1 O1_9 69.4(4) . . . yes
O1_5 K1 N1_10 104.8(3) . . . yes
O1_5 K1 N1_11 105.5(4) . . . yes
O1_5 K1 N1_12 128.7(4) . . . yes
O1_5 K1 N1_13 131.4(3) . . . yes
O1_5 K1 C7 109.6(3) . . . yes
O1_5 K1 N1_10 110.1(3) . . 2_555 yes
O1_5 K1 N1_11 109.2(4) . . 2_555 yes
O1_5 K1 N1_12 139.5(3) . . 2_555 yes
O1_5 K1 N1_13 137.4(4) . . 2_555 yes
O1_6 K1 O1_8 68.6(4) . . . yes
O1_6 K1 O1_9 10.2(4) . . . yes
O1_6 K1 N1_10 146.1(4) . . . yes
O1_6 K1 N1_11 146.5(4) . . . yes
O1_6 K1 N1_12 111.6(3) . . . yes
O1_6 K1 N1_13 115.1(3) . . . yes
O1_6 K1 N1_10 124.2(3) . . 2_555 yes
O1_6 K1 N1_11 123.3(4) . . 2_555 yes
O1_6 K1 N1_12 97.5(3) . . 2_555 yes
O1_6 K1 N1_13 95.9(3) . . 2_555 yes
O1_8 K1 O1_9 74.9(4) . . . yes
O1_8 K1 N1_10 112.0(4) . . . yes
O1_8 K1 N1_11 112.7(4) . . . yes
O1_8 K1 N1_12 144.4(4) . . . yes
O1_8 K1 N1_13 146.6(4) . . . yes
O1_8 K1 N1_10 94.8(4) . . 2_555 yes
O1_8 K1 N1_11 93.8(4) . . 2_555 yes
O1_8 K1 N1_12 124.1(4) . . 2_555 yes
O1_8 K1 N1_13 122.2(4) . . 2_555 yes
O1_9 K1 N1_10 136.9(3) . . . yes
O1_9 K1 N1_11 137.2(4) . . . yes
O1_9 K1 N1_12 101.8(3) . . . yes
O1_9 K1 N1_13 105.3(3) . . . yes
O1_9 K1 N1_10 133.2(3) . . 2_555 yes
O1_9 K1 N1_11 132.3(3) . . 2_555 yes
O1_9 K1 N1_12 100.9(3) . . 2_555 yes
O1_9 K1 N1_13 99.5(3) . . 2_555 yes
N1_10 K1 N1_12 47.1(2) . . . yes
N1_10 K1 N1_13 45.2(2) . . . yes
N1_10 K1 N1_10 89.7(3) . . 2_555 yes
N1_10 K1 N1_11 90.6(3) . . 2_555 yes
N1_10 K1 N1_12 107.7(3) . . 2_555 yes
N1_10 K1 N1_13 109.8(3) . . 2_555 yes
N1_11 K1 N1_12 46.8(2) . . . yes
N1_11 K1 N1_13 44.8(2) . . . yes
N1_10 K1 N1_11 89.3(3) 2_555 . . yes
N1_11 K1 N1_11 90.2(3) . . 2_555 yes
N1_11 K1 N1_12 107.0(3) . . 2_555 yes
N1_11 K1 N1_13 109.1(3) . . 2_555 yes
N1_12 K1 N1_13 4.0(3) . . . yes
N1_10 K1 N1_12 111.0(3) 2_555 . . yes
N1_11 K1 N1_12 112.1(3) 2_555 . . yes
N1_12 K1 N1_12 91.4(3) . . 2_555 yes
N1_12 K1 N1_13 93.4(3) . . 2_555 yes
N1_10 K1 N1_13 107.1(3) 2_555 . . yes
N1_11 K1 N1_13 108.2(3) 2_555 . . yes
N1_12 K1 N1_13 89.0(3) 2_555 . . yes
N1_13 K1 N1_13 91.1(3) . . 2_555 yes
N1_10 K1 N1_11 1.2(3) 2_555 . 2_555 yes
N1_10 K1 N1_12 47.6(2) 2_555 . 2_555 yes
N1_10 K1 N1_13 47.6(2) 2_555 . 2_555 yes
N1_11 K1 N1_12 47.8(2) 2_555 . 2_555 yes
N1_11 K1 N1_13 47.8(2) 2_555 . 2_555 yes
N1_12 K1 N1_13 2.2(3) 2_555 . 2_555 yes
N2_3 P1 N2 110.1(5) . . . yes
N2_3 P1 N3_4 101.0(4) . . . yes
N2_3 P1 N4_7 109.4(5) . . . yes
N2 P1 N3_4 121.7(4) . . . yes
N2 P1 N4_7 111.6(5) . . . yes
N3_4 P1 N4_7 102.1(4) . . . yes
K1 O1_5 C1_5 102.5(10) . . . yes
K1 O1_5 C4_5 139.8(11) . . . yes
C1_5 O1_5 C4_5 108.0(13) . . . yes
K1 O1_6 C1_6 119.3(11) . . . yes
K1 O1_6 C4_6 125.0(10) . . . yes
C1_6 O1_6 C4_6 107.7(13) . . . yes
K1 O1_8 C1_8 134.9(10) . . . yes
K1 O1_8 C4_8 112.6(13) . . . yes
C1_8 O1_8 C4_8 107.9(14) . . . yes
K1 O1_9 C1_9 99.0(11) . . . yes
K1 O1_9 C4_9 144.4(12) . . . yes
C1_9 O1_9 C4_9 107.9(14) . . . yes
P1 N2_3 C2_3 119.0(9) . . . yes
P1 N2_3 C6_3 118.7(8) . . . yes
C2_3 N2_3 C6_3 112.3(10) . . . yes
P1 N2 C7 127.8(7) . . . yes
P1 N3_4 C2_4 119.6(7) . . . yes
P1 N3_4 C6_4 117.9(6) . . . yes
C2_4 N3_4 C6_4 109.3(8) . . . yes
P1 N4_7 C2_7 124.1(8) . . . yes
P1 N4_7 C6_7 127.3(7) . . . yes
C2_7 N4_7 C6_7 108.4(9) . . . yes
K1 N1_10 C7 87.0(5) . . . yes
K1 N1_10 C1_10 121.4(7) . . . yes
K1 N1_10 K1 71.5(2) . . 2_555 yes
C7 N1_10 C1_10 112.7(9) . . . yes
K1 N1_10 C7 98.0(6) 2_555 . . yes
K1 N1_10 C1_10 146.5(7) 2_555 . . yes
K1 N1_11 C7 85.1(5) . . . yes
K1 N1_11 C1_11 125.2(7) . . . yes
K1 N1_11 K1 71.1(2) . . 2_555 yes
C7 N1_11 C1_11 125.4(10) . . . yes
K1 N1_11 C7 98.9(6) 2_555 . . yes
K1 N1_11 C1_11 131.7(8) 2_555 . . yes
K1 N1_12 C7 87.0(5) . . . yes
K1 N1_12 C1_12 123.0(6) . . . yes
K1 N1_12 K1 69.8(2) . . 2_555 yes
C7 N1_12 C1_12 129.9(10) . . . yes
K1 N1_12 C7 92.8(6) 2_555 . . yes
K1 N1_12 C1_12 133.0(7) 2_555 . . yes
K1 N1_13 C7 85.3(5) . . . yes
K1 N1_13 C1_13 118.5(6) . . . yes
K1 N1_13 K1 71.6(2) . . 2_555 yes
C7 N1_13 C1_13 108.2(8) . . . yes
K1 N1_13 C1_13 150.0(6) 2_555 . . yes
C3_3 C1_3 C5_3 110.2(13) . . . no
N2_3 C2_3 C3_3 111.3(13) . . . yes
C1_3 C3_3 C2_3 114.4(14) . . . no
C1_3 C5_3 C6_3 112.3(11) . . . no
N2_3 C6_3 C5_3 110.9(9) . . . yes
C3_4 C1_4 C5_4 108.9(9) . . . no
N2 C7 N1_10 123.3(7) . . . yes
N2 C7 N1_11 123.2(7) . . . yes
N2 C7 N1_12 120.2(7) . . . yes
N2 C7 N1_13 125.5(7) . . . yes
N1_10 C7 N1_11 2.5(7) . . . yes
N1_10 C7 N1_12 116.5(9) . . . yes
N1_10 C7 N1_13 111.0(9) . . . yes
N1_11 C7 N1_12 116.6(9) . . . yes
N1_11 C7 N1_13 110.8(9) . . . yes
N1_12 C7 N1_13 8.7(6) . . . yes
N3_4 C2_4 C3_4 109.2(9) . . . yes
C1_4 C3_4 C2_4 115.0(10) . . . no
C1_4 C5_4 C6_4 113.2(9) . . . no
N3_4 C6_4 C5_4 109.0(8) . . . yes
O1_5 C1_5 C2_5 110.4(14) . . . yes
C1_5 C2_5 C3_5 101.4(13) . . . no
C2_5 C3_5 C4_5 104.5(17) . . . no
O1_5 C4_5 C3_5 108.0(15) . . . yes
O1_6 C1_6 C2_6 110.8(14) . . . yes
C1_6 C2_6 C3_6 102.1(12) . . . no
C2_6 C3_6 C4_6 104.6(13) . . . no
O1_6 C4_6 C3_6 107.2(16) . . . yes
C3_7 C1_7 C5_7 110.7(10) . . . no
N4_7 C2_7 C3_7 115.4(11) . . . yes
C1_7 C3_7 C2_7 113.4(12) . . . no
C1_7 C5_7 C6_7 113.7(9) . . . no
N4_7 C6_7 C5_7 113.1(9) . . . yes
O1_8 C1_8 C2_8 110.7(15) . . . yes
C1_8 C2_8 C3_8 101.6(17) . . . no
C2_8 C3_8 C4_8 104.7(17) . . . no
O1_8 C4_8 C3_8 107.8(16) . . . yes
O1_9 C1_9 C2_9 110.6(15) . . . yes
C1_9 C2_9 C3_9 101.6(14) . . . no
C2_9 C3_9 C4_9 104.5(19) . . . no
O1_9 C4_9 C3_9 107.9(16) . . . yes
N1_10 C1_10 C2_10 110.2(10) . . . yes
N1_10 C1_10 C6_10 109.1(10) . . . yes
C2_10 C1_10 C6_10 109.4(9) . . . no
C1_10 C2_10 C3_10 111.9(12) . . . no
C2_10 C3_10 C4_10 111.7(12) . . . no
C3_10 C4_10 C5_10 108.0(11) . . . no
C4_10 C5_10 C6_10 109.5(12) . . . no
C1_10 C6_10 C5_10 112.7(12) . . . no
N1_11 C1_11 C2_11 110.2(9) . . . yes
N1_11 C1_11 C6_11 109.3(10) . . . yes
C2_11 C1_11 C6_11 109.4(9) . . . no
C1_11 C2_11 C3_11 111.9(11) . . . no
C2_11 C3_11 C4_11 111.7(10) . . . no
C3_11 C4_11 C5_11 107.9(10) . . . no
C4_11 C5_11 C6_11 109.6(11) . . . no
C1_11 C6_11 C5_11 112.6(10) . . . no
N1_12 C1_12 C2_12 110.3(8) . . . yes
N1_12 C1_12 C6_12 109.1(9) . . . yes
C2_12 C1_12 C6_12 109.3(8) . . . no
C1_12 C2_12 C3_12 112.0(10) . . . no
C2_12 C3_12 C4_12 111.6(9) . . . no
C3_12 C4_12 C5_12 107.8(9) . . . no
C4_12 C5_12 C6_12 109.4(10) . . . no
C1_12 C6_12 C5_12 112.7(10) . . . no
N1_13 C1_13 C2_13 109.9(8) . . . yes
N1_13 C1_13 C6_13 108.9(9) . . . yes
C2_13 C1_13 C6_13 109.6(8) . . . no
C1_13 C2_13 C3_13 112.1(10) . . . no
C2_13 C3_13 C4_13 112.0(9) . . . no
C3_13 C4_13 C5_13 107.8(10) . . . no
C4_13 C5_13 C6_13 109.5(10) . . . no
C1_13 C6_13 C5_13 113.0(10) . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 C1_5 C2_5 C3_5 75.1(19) . . . . ?
K1 C1_5 O1_5 C4_5 -153.3(18) . . . . ?
K1 C1_9 C2_9 C3_9 -79(2) . . . . ?
K1 C1_9 O1_9 C4_9 156.4(17) . . . . ?
K1 N1_10 C1_10 C2_10 -9.5(10) . . . . ?
K1 N1_10 C1_10 C2_10 -113.9(13) 2 . . . ?
K1 N1_10 C1_10 C6_10 6.2(15) 2 . . . ?
K1 N1_10 C1_10 C6_10 110.5(9) . . . . ?
K1 N1_11 C1_11 C2_11 -19.7(11) . . . . ?
K1 N1_11 C1_11 C2_11 -115.3(10) 2 . . . ?
K1 N1_11 C1_11 C6_11 4.9(11) 2 . . . ?
K1 N1_11 C1_11 C6_11 100.5(9) . . . . ?
K1 N1_12 C1_12 C2_12 116.1(9) 2 . . . ?
K1 N1_12 C1_12 C2_12 23.5(10) . . . . ?
K1 N1_12 C1_12 C6_12 -4.0(11) 2 . . . ?
K1 N1_12 C1_12 C6_12 -96.6(8) . . . . ?
K1 N1_13 C1_13 C2_13 112.6(13) 2 . . . ?
K1 N1_13 C1_13 C2_13 9.6(9) . . . . ?
K1 N1_13 C1_13 C6_13 -110.5(7) . . . . ?
K1 N1_13 C1_13 C6_13 -7.5(15) 2 . . . ?
P1 N2 C7 N1_10 86.6(12) . . . . ?
P1 N2 C7 N1_11 83.7(12) . . . . ?
P1 N2 C7 N1_12 -96.0(12) . . . . ?
P1 N2 C7 N1_13 -87.8(13) . . . . ?
P1 N2_3 C2_3 C3_3 -157.3(11) . . . . ?
P1 N2_3 C6_3 C5_3 156.2(9) . . . . ?
P1 N3_4 C2_4 C3_4 -159.9(7) . . . . ?
P1 N3_4 C6_4 C5_4 160.1(7) . . . . ?
P1 N4_7 C2_7 C3_7 -128.7(12) . . . . ?
P1 N4_7 C6_7 C5_7 129.7(10) . . . . ?
N2 P1 N2_3 C2_3 32.7(11) . . . . ?
N2 P1 N2_3 C6_3 175.9(7) . . . . ?
N2 P1 N3_4 C2_4 -70.2(8) . . . . ?
N2 P1 N3_4 C6_4 66.8(8) . . . . ?
N2 P1 N4_7 C2_7 -8.8(13) . . . . ?
N2 P1 N4_7 C6_7 165.4(10) . . . . ?
N2 C7 N1_10 K1 130.0(9) . . . . ?
N2 C7 N1_10 K1 -159.3(8) . . . 2 ?
N2 C7 N1_10 C1_10 7.1(14) . . . . ?
N2 C7 N1_11 K1 130.9(9) . . . . ?
N2 C7 N1_11 K1 -159.1(8) . . . 2 ?
N2 C7 N1_11 C1_11 0.4(17) . . . . ?
N2 C7 N1_12 K1 -130.0(8) . . . . ?
N2 C7 N1_12 K1 160.4(8) . . . 2 ?
N2 C7 N1_12 C1_12 2.0(16) . . . . ?
N2 C7 N1_13 K1 -131.0(10) . . . . ?
N2 C7 N1_13 K1 158.7(8) . . . 2 ?
N2 C7 N1_13 C1_13 -12.5(13) . . . . ?
C7 N1_10 C1_10 C2_10 91.2(12) . . . . ?
C7 N1_10 C1_10 C6_10 -148.7(11) . . . . ?
C7 N1_11 C1_11 C2_11 92.2(13) . . . . ?
C7 N1_11 C1_11 C6_11 -147.6(12) . . . . ?
C7 N1_12 C1_12 C2_12 -94.1(13) . . . . ?
C7 N1_12 C1_12 C6_12 145.8(12) . . . . ?
C7 N1_13 C1_13 C2_13 -85.0(10) . . . . ?
C7 N1_13 C1_13 C6_13 154.9(9) . . . . ?
N2_3 P1 N2 C7 119.0(7) . . . . ?
N2_3 P1 N3_4 C2_4 167.6(7) . . . . ?
N2_3 P1 N3_4 C6_4 -55.3(7) . . . . ?
N2_3 P1 N4_7 C2_7 113.3(11) . . . . ?
N2_3 P1 N4_7 C6_7 -72.5(11) . . . . ?
N2_3 C2_3 C3_3 C1_3 -53(2) . . . . ?
C1_3 C5_3 C6_3 N2_3 54.2(15) . . . . ?
C2_3 N2_3 C6_3 C5_3 -58.3(14) . . . . ?
C3_3 C1_3 C5_3 C6_3 -49(2) . . . . ?
C5_3 C1_3 C3_3 C2_3 48(2) . . . . ?
C6_3 N2_3 C2_3 C3_3 57.4(17) . . . . ?
N3_4 P1 N2 C7 1.3(10) . . . . ?
N3_4 P1 N2_3 C2_3 162.6(11) . . . . ?
N3_4 P1 N2_3 C6_3 -54.3(8) . . . . ?
N3_4 P1 N4_7 C2_7 -140.3(11) . . . . ?
N3_4 P1 N4_7 C6_7 33.9(11) . . . . ?
N3_4 C2_4 C3_4 C1_4 -58.4(12) . . . . ?
C1_4 C5_4 C6_4 N3_4 56.6(11) . . . . ?
C2_4 N3_4 C6_4 C5_4 -58.9(10) . . . . ?
C3_4 C1_4 C5_4 C6_4 -52.0(11) . . . . ?
C5_4 C1_4 C3_4 C2_4 53.8(12) . . . . ?
C6_4 N3_4 C2_4 C3_4 59.8(10) . . . . ?
C1_5 C2_5 C3_5 C4_5 -27.2(16) . . . . ?
C2_5 C1_5 O1_5 K1 147.1(13) . . . . ?
C2_5 C1_5 O1_5 C4_5 -6(2) . . . . ?
C2_5 C3_5 C4_5 O1_5 25(2) . . . . ?
C3_5 C4_5 O1_5 K1 -149.6(14) . . . . ?
C3_5 C4_5 O1_5 C1_5 -12(2) . . . . ?
O1_5 C1_5 C2_5 C3_5 20.9(16) . . . . ?
C1_6 C2_6 C3_6 C4_6 23.7(18) . . . . ?
C2_6 C1_6 O1_6 K1 144.9(13) . . . . ?
C2_6 C1_6 O1_6 C4_6 -5.4(19) . . . . ?
C2_6 C3_6 C4_6 O1_6 -28.2(16) . . . . ?
C3_6 C4_6 O1_6 K1 -126.9(13) . . . . ?
C3_6 C4_6 O1_6 C1_6 21.3(17) . . . . ?
O1_6 C1_6 C2_6 C3_6 -12(2) . . . . ?
N4_7 P1 N2 C7 -119.3(7) . . . . ?
N4_7 P1 N2_3 C2_3 -90.3(11) . . . . ?
N4_7 P1 N2_3 C6_3 52.9(8) . . . . ?
N4_7 P1 N3_4 C2_4 54.9(8) . . . . ?
N4_7 P1 N3_4 C6_4 -168.1(7) . . . . ?
N4_7 C2_7 C3_7 C1_7 -53(2) . . . . ?
C1_7 C5_7 C6_7 N4_7 53.0(14) . . . . ?
C2_7 N4_7 C6_7 C5_7 -55.4(14) . . . . ?
C3_7 C1_7 C5_7 C6_7 -46.6(16) . . . . ?
C5_7 C1_7 C3_7 C2_7 45.8(18) . . . . ?
C6_7 N4_7 C2_7 C3_7 56.1(18) . . . . ?
C1_8 C2_8 C3_8 C4_8 25.8(17) . . . . ?
C2_8 C1_8 O1_8 K1 156.1(15) . . . . ?
C2_8 C1_8 O1_8 C4_8 3(2) . . . . ?
C2_8 C3_8 C4_8 O1_8 -25.6(19) . . . . ?
C3_8 C4_8 O1_8 K1 -145.2(15) . . . . ?
C3_8 C4_8 O1_8 C1_8 15(2) . . . . ?
O1_8 C1_8 C2_8 C3_8 -18(2) . . . . ?
C1_9 C2_9 C3_9 C4_9 26.5(16) . . . . ?
C2_9 C1_9 O1_9 K1 -151.7(15) . . . . ?
C2_9 C1_9 O1_9 C4_9 5(2) . . . . ?
C2_9 C3_9 C4_9 O1_9 -25.4(19) . . . . ?
C3_9 C4_9 O1_9 K1 150.6(17) . . . . ?
C3_9 C4_9 O1_9 C1_9 13(2) . . . . ?
O1_9 C1_9 C2_9 C3_9 -19.5(18) . . . . ?
N1_10 C7 N1_13 K1 54.0(9) . . . . ?
N1_10 C7 N1_13 K1 -16.3(11) . . . 2 ?
N1_10 C7 N1_13 C1_13 172.5(9) . . . . ?
N1_10 C1_10 C2_10 C3_10 172.4(8) . . . . ?
N1_10 C1_10 C6_10 C5_10 -175.3(7) . . . . ?
C1_10 C2_10 C3_10 C4_10 -56.7(11) . . . . ?
C2_10 C1_10 C6_10 C5_10 -54.8(10) . . . . ?
C2_10 C3_10 C4_10 C5_10 59.4(11) . . . . ?
C3_10 C4_10 C5_10 C6_10 -59.8(11) . . . . ?
C4_10 C5_10 C6_10 C1_10 59.8(11) . . . . ?
C6_10 C1_10 C2_10 C3_10 52.5(10) . . . . ?
N1_11 C7 N1_12 K1 -19.3(11) . . . 2 ?
N1_11 C7 N1_12 K1 50.3(11) . . . . ?
N1_11 C7 N1_12 C1_12 -177.7(9) . . . . ?
N1_11 C1_11 C2_11 C3_11 173.0(8) . . . . ?
N1_11 C1_11 C6_11 C5_11 -175.8(7) . . . . ?
C1_11 C2_11 C3_11 C4_11 -56.7(11) . . . . ?
C2_11 C1_11 C6_11 C5_11 -55.1(9) . . . . ?
C2_11 C3_11 C4_11 C5_11 59.4(10) . . . . ?
C3_11 C4_11 C5_11 C6_11 -59.9(11) . . . . ?
C4_11 C5_11 C6_11 C1_11 60.0(11) . . . . ?
C6_11 C1_11 C2_11 C3_11 52.8(10) . . . . ?
N1_12 C7 N1_11 K1 -49.4(10) . . . . ?
N1_12 C7 N1_11 K1 20.5(12) . . . 2 ?
N1_12 C7 N1_11 C1_11 -179.9(9) . . . . ?
N1_12 C1_12 C2_12 C3_12 -172.4(8) . . . . ?
N1_12 C1_12 C6_12 C5_12 175.3(7) . . . . ?
C1_12 C2_12 C3_12 C4_12 56.8(11) . . . . ?
C2_12 C1_12 C6_12 C5_12 54.7(10) . . . . ?
C2_12 C3_12 C4_12 C5_12 -59.8(10) . . . . ?
C3_12 C4_12 C5_12 C6_12 60.2(11) . . . . ?
C4_12 C5_12 C6_12 C1_12 -60.0(11) . . . . ?
C6_12 C1_12 C2_12 C3_12 -52.5(10) . . . . ?
N1_13 C7 N1_10 K1 -54.9(9) . . . . ?
N1_13 C7 N1_10 K1 15.9(10) . . . 2 ?
N1_13 C7 N1_10 C1_10 -177.8(8) . . . . ?
N1_13 C1_13 C2_13 C3_13 -171.1(8) . . . . ?
N1_13 C1_13 C6_13 C5_13 174.4(7) . . . . ?
C1_13 C2_13 C3_13 C4_13 56.0(11) . . . . ?
C2_13 C1_13 C6_13 C5_13 54.1(10) . . . . ?
C2_13 C3_13 C4_13 C5_13 -59.4(11) . . . . ?
C3_13 C4_13 C5_13 C6_13 60.2(11) . . . . ?
C4_13 C5_13 C6_13 C1_13 -59.9(11) . . . . ?
C6_13 C1_13 C2_13 C3_13 -51.4(10) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.842(3)
2 0.158(3)

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

data_2-ce
_database_code_depnum_ccdc_archive 'CCDC 2017480'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2-ce                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE: These have been obscured by the beamstop or 
are overloaded reflections due to the limited dynamic range of the
detector.
We did attempt to measure these reflections with fast scans (and there 
are still a few missing).
However, the data to parameter ratio is still very good and the structure refines
well with a R1 of 4% and a maximum sinetheta over lambda value of 0.67.
;
# end Validation Reply Form

_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3

# CHEMICAL DATA
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H158 Ce N18 P3, C24 H20 B, 1.5(C5H12)'
_chemical_formula_sum            'C123 H214 B Ce N18 P3'
_chemical_formula_weight         2188.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

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

_cell_length_a                   13.438(2)
_cell_length_b                   19.340(3)
_cell_length_c                   22.773(4)
_cell_angle_alpha                95.893(7)
_cell_angle_beta                 99.060(7)
_cell_angle_gamma                91.156(7)
_cell_volume                     5809.9(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.9336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0390
1.00 1.00 1.00 0.1690
-1.00 -1.00 -1.00 0.1150
1.00 0.00 1.00 0.1810
1.00 1.00 0.00 0.1400
0.00 1.00 -1.00 0.0700
0.00 -1.00 1.00 0.0770
1.00 0.00 0.00 0.1520
-1.00 0.00 0.00 0.0590
-1.00 1.00 -1.00 0.0810
1.00 0.00 -1.00 0.0850
1.00 -1.00 0.00 0.1230
1.00 -1.00 -1.00 0.0800
-1.00 1.00 1.00 0.0060
0.00 0.00 -1.00 0.1410
0.00 0.00 1.00 0.1310
0.00 -1.00 -1.00 0.1280
0.00 1.00 1.00 0.1060
-1.00 -1.00 1.00 0.0180
1.00 1.00 -1.00 0.0810
# EXPERIMENTAL DATA
_exptl_crystal_recrystallization_method 
'The material was recrystallised from pentane'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.133
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            120674
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.708
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
; 
 Bruker D8 VENTURE diffractometer with a PHOTON-2 detector.
;
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.065
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24344
_reflns_number_total             29760
_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 v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
# REFINEMENT DATA
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         29760
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.034
_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)+(0.0490P)²+4.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 P3-N18B \\sim P3-N18A
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(N18B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.004
Uanis(N18A) = Uanis(N18B)
Uanis(C80A) = Uanis(C80B)
Uanis(C81A) = Uanis(C81B)
Uanis(C83A) = Uanis(C83B)
Uanis(C84A) = Uanis(C84B)
4. Rigid body (RIGU) restrains
 P3, N18B
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 N18A, C80A, H80A, H80B, C81A, H81A, H81B, C82A, H82A, H82B, C83A, H83A, H83B,
 C84A, H84A, H84B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N18B, C80B, C81B, C82B, C83B, C84B} sigma for 1-2: 0.002, 1-3: 0.004
as in
{N18A, C80A, C81A, C82A, C83A, C84A}
6. Others
 Sof(N18B)=Sof(C80B)=Sof(H80C)=Sof(H80D)=Sof(C81B)=Sof(H81C)=Sof(H81D)=
 Sof(C82B)=Sof(H82C)=Sof(H82D)=Sof(C83B)=Sof(H83C)=Sof(H83D)=Sof(C84B)=
 Sof(H84C)=Sof(H84D)=1-FVAR(1)
 Sof(N18A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=Sof(C81A)=Sof(H81A)=Sof(H81B)=
 Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(C84A)=
 Sof(H84A)=Sof(H84B)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C30(H30), C36(H36), C58(H58), C64(H64)
7.b Secondary CH2 refined with riding coordinates:
 C80A(H80A,H80B), C81A(H81A,H81B), C82A(H82A,H82B), C83A(H83A,H83B), C84A(H84A,
 H84B), C80B(H80C,H80D), C81B(H81C,H81D), C82B(H82C,H82D), C83B(H83C,H83D),
 C84B(H84C,H84D), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,
 H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C59(H59A,H59B), C60(H60A,
 H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,H65B),
 C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,
 H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B)
7.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N15(H15), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C92(H92),
 C93(H93), C94(H94), C95(H95), C96(H96), C98(H98), C99(H99), C100(H100),
 C101(H101), C102(H102), C104(H104), C105(H105), C106(H106), C107(H107),
 C108(H108)
;
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.53917(2) 0.26826(2) 0.28061(2) 1.000 0.0152(1) d . . .
P1 P Uani 0.59833(4) 0.54532(3) 0.25495(3) 1.000 0.0217(2) d . . .
P2 P Uani 0.27835(4) 0.08376(3) 0.11894(2) 1.000 0.0157(2) d . . .
P3 P Uani 0.71896(5) 0.14358(3) 0.47707(3) 1.000 0.0224(2) d D . .
N1 N Uani 0.47931(13) 0.38025(10) 0.27424(9) 1.000 0.0224(5) d . . .
N2 N Uani 0.64184(13) 0.36598(9) 0.27215(9) 1.000 0.0202(5) d . . .
N3 N Uani 0.58832(14) 0.48240(9) 0.29123(9) 1.000 0.0207(5) d . . .
N4 N Uani 0.61620(15) 0.52809(10) 0.18476(9) 1.000 0.0260(6) d . . .
N5 N Uani 0.49430(16) 0.59086(11) 0.24716(10) 1.000 0.0296(6) d . . .
N6 N Uani 0.69203(16) 0.59599(10) 0.29058(9) 1.000 0.0301(6) d . . .
N7 N Uani 0.49880(13) 0.21238(10) 0.18312(8) 1.000 0.0188(5) d . . .
N8 N Uani 0.39441(14) 0.19487(10) 0.24808(8) 1.000 0.0191(5) d . . .
N9 N Uani 0.34783(14) 0.14794(10) 0.14424(8) 1.000 0.0210(5) d . . .
N10 N Uani 0.30725(13) 0.00701(9) 0.14101(8) 1.000 0.0181(5) d . . .
N11 N Uani 0.16056(13) 0.09458(9) 0.13282(8) 1.000 0.0185(5) d . . .
N12 N Uani 0.28214(14) 0.07163(9) 0.04641(8) 1.000 0.0188(5) d . . .
N13 N Uani 0.64792(14) 0.18805(9) 0.32700(8) 1.000 0.0197(5) d . . .
N14 N Uani 0.56693(14) 0.26044(9) 0.38492(8) 1.000 0.0193(5) d . . .
N15 N Uani 0.63599(14) 0.16021(10) 0.42587(8) 1.000 0.0221(6) d . . .
N16 N Uani 0.74635(16) 0.06054(10) 0.46587(9) 1.000 0.0289(6) d . . .
N17 N Uani 0.83007(15) 0.18547(10) 0.48729(9) 1.000 0.0262(6) d . . .
N18A N Uani 0.6869(3) 0.1704(2) 0.54323(12) 0.501(3) 0.0228(6) d DP A 1
C1 C Uani 0.57042(16) 0.41303(11) 0.27830(10) 1.000 0.0197(6) d . . .
C2 C Uani 0.38600(16) 0.41791(12) 0.26748(11) 1.000 0.0225(7) d . . .
C3 C Uani 0.3309(2) 0.41018(14) 0.32001(13) 1.000 0.0338(8) d . . .
C4 C Uani 0.2252(2) 0.44014(16) 0.31184(16) 1.000 0.0441(10) d . . .
C5 C Uani 0.1639(2) 0.41126(16) 0.25288(17) 1.000 0.0474(12) d . . .
C6 C Uani 0.2173(2) 0.42215(17) 0.20078(15) 1.000 0.0474(10) d . . .
C7 C Uani 0.32013(19) 0.38887(15) 0.20862(13) 1.000 0.0355(8) d . . .
C8 C Uani 0.74948(16) 0.38576(11) 0.28612(10) 1.000 0.0202(6) d . . .
C9 C Uani 0.80548(17) 0.33664(13) 0.24658(12) 1.000 0.0271(7) d . . .
C10 C Uani 0.91954(19) 0.35058(15) 0.26134(14) 1.000 0.0363(9) d . . .
C11 C Uani 0.95848(19) 0.34704(15) 0.32739(14) 1.000 0.0376(9) d . . .
C12 C Uani 0.90423(18) 0.39717(14) 0.36557(13) 1.000 0.0327(8) d . . .
C13 C Uani 0.78997(17) 0.38238(13) 0.35202(11) 1.000 0.0250(7) d . . .
C14 C Uani 0.5396(2) 0.48568(16) 0.14262(12) 1.000 0.0392(9) d . . .
C15 C Uani 0.5439(2) 0.5016(2) 0.07857(14) 1.000 0.0537(13) d . . .
C16 C Uani 0.6488(2) 0.49096(17) 0.06318(13) 1.000 0.0430(10) d . . .
C17 C Uani 0.7277(2) 0.53258(14) 0.10967(12) 1.000 0.0320(8) d . . .
C18 C Uani 0.7182(2) 0.51527(15) 0.17208(12) 1.000 0.0337(8) d . . .
C19 C Uani 0.4502(2) 0.61082(15) 0.30123(13) 1.000 0.0375(9) d . . .
C20 C Uani 0.3386(2) 0.61893(19) 0.28648(19) 1.000 0.0581(13) d . . .
C21 C Uani 0.3100(3) 0.6681(2) 0.2381(2) 1.000 0.0717(16) d . . .
C22 C Uani 0.3598(3) 0.6452(2) 0.1843(2) 1.000 0.0749(16) d . . .
C23 C Uani 0.4716(3) 0.63998(18) 0.20144(16) 1.000 0.0550(11) d . . .
C24 C Uani 0.7105(2) 0.66594(14) 0.27253(13) 1.000 0.0420(9) d . . .
C25 C Uani 0.7158(2) 0.72063(13) 0.32496(13) 1.000 0.0369(9) d . . .
C26 C Uani 0.7974(3) 0.70402(14) 0.37482(13) 1.000 0.0468(9) d . . .
C27 C Uani 0.7816(3) 0.63039(14) 0.39086(13) 1.000 0.0476(12) d . . .
C28 C Uani 0.77031(18) 0.57694(12) 0.33707(11) 1.000 0.0250(7) d . . .
C29 C Uani 0.40977(16) 0.18206(11) 0.19063(9) 1.000 0.0174(6) d . . .
C30 C Uani 0.52463(16) 0.21278(11) 0.12334(9) 1.000 0.0184(6) d . . .
C31 C Uani 0.49570(19) 0.28119(13) 0.09846(11) 1.000 0.0283(7) d . . .
C32 C Uani 0.5276(2) 0.28640(15) 0.03747(12) 1.000 0.0345(8) d . . .
C33 C Uani 0.6399(2) 0.27628(15) 0.04061(13) 1.000 0.0364(8) d . . .
C34 C Uani 0.6692(2) 0.20772(15) 0.06401(12) 1.000 0.0320(8) d . . .
C35 C Uani 0.63751(17) 0.20254(13) 0.12503(11) 1.000 0.0250(7) d . . .
C36 C Uani 0.31670(16) 0.15760(11) 0.27163(9) 1.000 0.0178(6) d . . .
C37 C Uani 0.23924(17) 0.20726(12) 0.29289(11) 1.000 0.0229(7) d . . .
C38 C Uani 0.16133(19) 0.16821(13) 0.32082(13) 1.000 0.0307(8) d . . .
C39 C Uani 0.2123(2) 0.13163(14) 0.37318(12) 1.000 0.0323(8) d . . .
C40 C Uani 0.29053(18) 0.08235(13) 0.35408(11) 1.000 0.0274(7) d . . .
C41 C Uani 0.36686(17) 0.11917(12) 0.32366(10) 1.000 0.0220(6) d . . .
C42 C Uani 0.27830(17) -0.01718(11) 0.19541(10) 1.000 0.0199(6) d . . .
C43 C Uani 0.26850(18) -0.09625(12) 0.18842(11) 1.000 0.0260(7) d . . .
C44 C Uani 0.3665(2) -0.12795(13) 0.17499(12) 1.000 0.0314(8) d . . .
C45 C Uani 0.3992(2) -0.09904(13) 0.12119(12) 1.000 0.0300(8) d . . .
C46 C Uani 0.40510(17) -0.02028(12) 0.12986(11) 1.000 0.0236(7) d . . .
C47 C Uani 0.12420(18) 0.16554(12) 0.12656(11) 1.000 0.0254(7) d . . .
C48 C Uani 0.02843(18) 0.17701(13) 0.15366(12) 1.000 0.0305(8) d . . .
C49 C Uani -0.05336(18) 0.12184(13) 0.12657(12) 1.000 0.0292(8) d . . .
C50 C Uani -0.01252(17) 0.04974(13) 0.13288(11) 1.000 0.0242(7) d . . .
C51 C Uani 0.08241(15) 0.04125(11) 0.10446(10) 1.000 0.0196(6) d . . .
C52 C Uani 0.30382(17) 0.12891(11) 0.01216(10) 1.000 0.0209(6) d . . .
C53 C Uani 0.3756(2) 0.10619(13) -0.03046(11) 1.000 0.0281(7) d . . .
C54 C Uani 0.33086(19) 0.04271(13) -0.07299(11) 1.000 0.0285(7) d . . .
C55 C Uani 0.30320(18) -0.01529(12) -0.03723(11) 1.000 0.0257(7) d . . .
C56 C Uani 0.23533(18) 0.01007(12) 0.00749(10) 1.000 0.0235(7) d . . .
C57 C Uani 0.62047(16) 0.20182(11) 0.38136(10) 1.000 0.0183(6) d . . .
C58 C Uani 0.70027(16) 0.12496(11) 0.31115(10) 1.000 0.0191(6) d . . .
C59 C Uani 0.63102(17) 0.07177(12) 0.26830(10) 1.000 0.0224(7) d . . .
C60 C Uani 0.68773(18) 0.00751(12) 0.24890(11) 1.000 0.0245(7) d . . .
C61 C Uani 0.78204(18) 0.02642(13) 0.22330(11) 1.000 0.0265(7) d . . .
C62 C Uani 0.84924(18) 0.07932(13) 0.26710(11) 1.000 0.0260(7) d . . .
C63 C Uani 0.79084(17) 0.14384(12) 0.28203(10) 1.000 0.0217(7) d . . .
C64 C Uani 0.54342(17) 0.29084(11) 0.44241(10) 1.000 0.0207(6) d . . .
C65 C Uani 0.43150(19) 0.28300(13) 0.44495(11) 1.000 0.0282(7) d . . .
C66 C Uani 0.4022(2) 0.32019(15) 0.50192(13) 1.000 0.0383(9) d . . .
C67 C Uani 0.4378(2) 0.39584(15) 0.51160(14) 1.000 0.0398(9) d . . .
C68 C Uani 0.5499(2) 0.40265(14) 0.51114(13) 1.000 0.0348(8) d . . .
C69 C Uani 0.5777(2) 0.36803(13) 0.45285(12) 1.000 0.0290(7) d . . .
C70 C Uani 0.6693(2) 0.00987(14) 0.43243(14) 1.000 0.0381(9) d . . .
C71 C Uani 0.7163(2) -0.05292(15) 0.40782(14) 1.000 0.0435(10) d . . .
C72 C Uani 0.7824(2) -0.08711(13) 0.45765(13) 1.000 0.0375(9) d . . .
C73 C Uani 0.8601(2) -0.03262(14) 0.49166(14) 1.000 0.0381(9) d . . .
C74 C Uani 0.8113(2) 0.02988(15) 0.51534(13) 1.000 0.0376(9) d . . .
C75 C Uani 0.8342(2) 0.26035(15) 0.50744(18) 1.000 0.0525(12) d . . .
C76 C Uani 0.9416(2) 0.28441(17) 0.53396(19) 1.000 0.0601(13) d . . .
C77 C Uani 1.0128(2) 0.26929(15) 0.48968(14) 1.000 0.0412(9) d . . .
C78 C Uani 1.0043(2) 0.19282(15) 0.46866(14) 1.000 0.0417(9) d . . .
C79 C Uani 0.8971(2) 0.16934(16) 0.44309(13) 1.000 0.0419(9) d . . .
C80A C Uani 0.5808(3) 0.1627(5) 0.5494(2) 0.501(3) 0.0335(18) d DP A 1
C81A C Uani 0.5650(4) 0.1089(3) 0.5917(2) 0.501(3) 0.0447(14) d DP A 1
C82A C Uani 0.6275(4) 0.1272(3) 0.65224(19) 0.501(3) 0.0371(18) d DP A 1
C83A C Uani 0.7381(4) 0.1344(3) 0.6456(2) 0.501(3) 0.0425(14) d DP A 1
C84A C Uani 0.7555(4) 0.1849(3) 0.6009(2) 0.501(3) 0.0384(13) d DP A 1
N18B N Uani 0.6747(3) 0.1536(3) 0.54205(12) 0.499(3) 0.0228(6) d DUP A 2
C80B C Uani 0.5672(3) 0.1426(5) 0.54406(19) 0.499(3) 0.0335(18) d DP A 2
C81B C Uani 0.5334(4) 0.1868(3) 0.5959(2) 0.499(3) 0.0447(14) d DP A 2
C82B C Uani 0.5940(4) 0.1754(4) 0.6551(2) 0.499(3) 0.062(3) d DP A 2
C83B C Uani 0.7052(4) 0.1889(3) 0.6522(2) 0.499(3) 0.0425(14) d DP A 2
C84B C Uani 0.7382(4) 0.1443(3) 0.6000(2) 0.499(3) 0.0384(13) d DP A 2
C85 C Uani 0.98254(16) 0.70974(12) 0.22808(10) 1.000 0.0211(6) d . . .
C86 C Uani 0.94953(19) 0.64428(13) 0.20039(13) 1.000 0.0310(8) d . . .
C87 C Uani 0.9793(2) 0.58259(13) 0.22370(14) 1.000 0.0377(9) d . . .
C88 C Uani 1.0431(2) 0.58470(14) 0.27806(13) 1.000 0.0346(9) d . . .
C89 C Uani 1.0785(2) 0.64776(15) 0.30618(13) 1.000 0.0368(9) d . . .
C90 C Uani 1.04973(19) 0.70935(14) 0.28177(12) 1.000 0.0301(8) d . . .
C91 C Uani 0.97773(16) 0.84934(12) 0.24951(10) 1.000 0.0204(6) d . . .
C92 C Uani 0.95104(18) 0.84921(13) 0.30732(11) 1.000 0.0257(7) d . . .
C93 C Uani 0.97515(19) 0.90392(14) 0.35168(11) 1.000 0.0300(8) d . . .
C94 C Uani 1.02608(18) 0.96288(13) 0.34067(11) 1.000 0.0288(7) d . . .
C95 C Uani 1.05301(18) 0.96537(13) 0.28476(11) 1.000 0.0259(7) d . . .
C96 C Uani 1.02920(16) 0.90962(12) 0.24062(10) 1.000 0.0211(6) d . . .
C97 C Uani 1.00629(17) 0.79114(11) 0.14128(10) 1.000 0.0214(6) d . . .
C98 C Uani 1.09066(18) 0.75420(12) 0.13026(11) 1.000 0.0260(7) d . . .
C99 C Uani 1.1411(2) 0.76460(14) 0.08289(12) 1.000 0.0326(8) d . . .
C100 C Uani 1.1084(2) 0.81367(14) 0.04435(11) 1.000 0.0330(8) d . . .
C101 C Uani 1.0242(2) 0.85121(14) 0.05362(11) 1.000 0.0305(8) d . . .
C102 C Uani 0.97438(19) 0.83939(12) 0.10079(11) 1.000 0.0257(7) d . . .
C103 C Uani 0.82400(17) 0.77900(11) 0.17489(11) 1.000 0.0229(7) d . . .
C104 C Uani 0.78177(19) 0.73614(12) 0.12350(12) 1.000 0.0289(7) d . . .
C105 C Uani 0.6783(2) 0.72743(14) 0.10383(13) 1.000 0.0352(8) d . . .
C106 C Uani 0.61212(19) 0.76414(14) 0.13495(14) 1.000 0.0371(9) d . . .
C107 C Uani 0.65111(19) 0.80967(14) 0.18474(13) 1.000 0.0332(8) d . . .
C108 C Uani 0.75535(18) 0.81699(13) 0.20354(12) 1.000 0.0266(7) d . . .
B1 B Uani 0.94800(19) 0.78266(13) 0.19883(12) 1.000 0.0206(7) d . . .
H5A H Uiso 0.09832 0.43418 0.24754 1.000 0.0570 c RU . .
H5B H Uiso 0.15012 0.36086 0.25340 1.000 0.0570 c RU . .
H6A H Uiso 0.22641 0.47259 0.19810 1.000 0.0570 c RU . .
H6B H Uiso 0.17573 0.40120 0.16312 1.000 0.0570 c RU . .
H7A H Uiso 0.35495 0.39771 0.17477 1.000 0.0430 c RU . .
H7B H Uiso 0.31041 0.33791 0.20804 1.000 0.0430 c RU . .
H8 H Uiso 0.75931 0.43442 0.27634 1.000 0.0240 c RU . .
H9A H Uiso 0.78944 0.28789 0.25246 1.000 0.0320 c RU . .
H9B H Uiso 0.78223 0.34284 0.20405 1.000 0.0320 c RU . .
H10A H Uiso 0.95357 0.31580 0.23717 1.000 0.0440 c RU . .
H10B H Uiso 0.93632 0.39722 0.25052 1.000 0.0440 c RU . .
H11A H Uiso 0.94793 0.29913 0.33749 1.000 0.0450 c RU . .
H11B H Uiso 1.03175 0.35873 0.33580 1.000 0.0450 c RU . .
H12A H Uiso 0.91947 0.44539 0.35783 1.000 0.0390 c RU . .
H12B H Uiso 0.92869 0.39294 0.40834 1.000 0.0390 c RU . .
H13A H Uiso 0.77435 0.33563 0.36303 1.000 0.0300 c RU . .
H13B H Uiso 0.75614 0.41691 0.37655 1.000 0.0300 c RU . .
H14A H Uiso 0.47187 0.49564 0.15261 1.000 0.0470 c RU . .
H14B H Uiso 0.55136 0.43576 0.14591 1.000 0.0470 c RU . .
H15 H Uiso 0.58133 0.13428 0.42562 1.000 0.0270 c RU . .
H15A H Uiso 0.49453 0.47075 0.05033 1.000 0.0640 c RU . .
H15B H Uiso 0.52525 0.55032 0.07431 1.000 0.0640 c RU . .
H16A H Uiso 0.65173 0.50600 0.02321 1.000 0.0520 c RU . .
H16B H Uiso 0.66357 0.44093 0.06172 1.000 0.0520 c RU . .
H17A H Uiso 0.79597 0.52168 0.10114 1.000 0.0380 c RU . .
H2 H Uiso 0.40231 0.46832 0.26600 1.000 0.0270 c RU . .
H3 H Uiso 0.59631 0.49515 0.32995 1.000 0.0250 c RU . .
H3A H Uiso 0.37156 0.43410 0.35680 1.000 0.0410 c RU . .
H3B H Uiso 0.32487 0.36022 0.32545 1.000 0.0410 c RU . .
H4A H Uiso 0.19010 0.42861 0.34488 1.000 0.0530 c RU . .
H4B H Uiso 0.23132 0.49143 0.31357 1.000 0.0530 c RU . .
H20B H Uiso 0.30549 0.57267 0.27258 1.000 0.0700 c RU . .
H21A H Uiso 0.23583 0.66689 0.22615 1.000 0.0860 c RU . .
H21B H Uiso 0.33262 0.71632 0.25409 1.000 0.0860 c RU . .
H22A H Uiso 0.33031 0.59934 0.16555 1.000 0.0900 c RU . .
H22B H Uiso 0.34602 0.67899 0.15447 1.000 0.0900 c RU . .
H23A H Uiso 0.50141 0.62371 0.16562 1.000 0.0660 c RU . .
H23B H Uiso 0.50212 0.68646 0.21748 1.000 0.0660 c RU . .
H24A H Uiso 0.65544 0.67605 0.24058 1.000 0.0500 c RU . .
H24B H Uiso 0.77462 0.66692 0.25634 1.000 0.0500 c RU . .
H25A H Uiso 0.65001 0.72223 0.33934 1.000 0.0440 c RU . .
H25B H Uiso 0.73081 0.76680 0.31255 1.000 0.0440 c RU . .
H26A H Uiso 0.79658 0.73770 0.41053 1.000 0.0560 c RU . .
H26B H Uiso 0.86415 0.70858 0.36208 1.000 0.0560 c RU . .
H27A H Uiso 0.83977 0.61911 0.42030 1.000 0.0570 c RU . .
H27B H Uiso 0.72040 0.62827 0.40988 1.000 0.0570 c RU . .
H28A H Uiso 0.83507 0.57353 0.32160 1.000 0.0300 c RU . .
H28B H Uiso 0.75278 0.53088 0.34878 1.000 0.0300 c RU . .
H30 H Uiso 0.48638 0.17366 0.09654 1.000 0.0220 c RU . .
H31A H Uiso 0.52789 0.32036 0.12698 1.000 0.0340 c RU . .
H31B H Uiso 0.42173 0.28547 0.09467 1.000 0.0340 c RU . .
H32A H Uiso 0.48986 0.25052 0.00768 1.000 0.0410 c RU . .
H32B H Uiso 0.51097 0.33260 0.02431 1.000 0.0410 c RU . .
H33A H Uiso 0.65819 0.27720 0.00026 1.000 0.0440 c RU . .
H33B H Uiso 0.67768 0.31496 0.06725 1.000 0.0440 c RU . .
H34A H Uiso 0.74314 0.20344 0.06751 1.000 0.0380 c RU . .
H34B H Uiso 0.63657 0.16888 0.03527 1.000 0.0380 c RU . .
H35A H Uiso 0.67587 0.23827 0.15471 1.000 0.0300 c RU . .
H35B H Uiso 0.65440 0.15631 0.13805 1.000 0.0300 c RU . .
H36 H Uiso 0.28130 0.12264 0.23930 1.000 0.0210 c RU . .
H37A H Uiso 0.20452 0.22970 0.25857 1.000 0.0270 c RU . .
H37B H Uiso 0.27422 0.24420 0.32277 1.000 0.0270 c RU . .
H38A H Uiso 0.11295 0.20146 0.33496 1.000 0.0370 c RU . .
H38B H Uiso 0.12318 0.13342 0.29015 1.000 0.0370 c RU . .
H39A H Uiso 0.24514 0.16681 0.40542 1.000 0.0390 c RU . .
H39B H Uiso 0.16072 0.10519 0.38928 1.000 0.0390 c RU . .
H40A H Uiso 0.25629 0.04339 0.32612 1.000 0.0330 c RU . .
H40B H Uiso 0.32644 0.06269 0.38961 1.000 0.0330 c RU . .
H41A H Uiso 0.41226 0.08441 0.30841 1.000 0.0260 c RU . .
H41B H Uiso 0.40855 0.15296 0.35364 1.000 0.0260 c RU . .
H42A H Uiso 0.21325 0.00258 0.20237 1.000 0.0240 c RU . .
H42B H Uiso 0.33001 -0.00108 0.23038 1.000 0.0240 c RU . .
H43A H Uiso 0.21301 -0.11201 0.15546 1.000 0.0310 c RU . .
H43B H Uiso 0.25169 -0.11235 0.22568 1.000 0.0310 c RU . .
H44A H Uiso 0.41994 -0.11747 0.21024 1.000 0.0380 c RU . .
H44B H Uiso 0.35678 -0.17912 0.16694 1.000 0.0380 c RU . .
H45A H Uiso 0.46604 -0.11670 0.11549 1.000 0.0360 c RU . .
H45B H Uiso 0.35039 -0.11508 0.08483 1.000 0.0360 c RU . .
H46A H Uiso 0.45808 -0.00416 0.16416 1.000 0.0280 c RU . .
H46B H Uiso 0.42354 -0.00231 0.09369 1.000 0.0280 c RU . .
H47A H Uiso 0.11065 0.17272 0.08366 1.000 0.0300 c RU . .
H47B H Uiso 0.17725 0.20006 0.14677 1.000 0.0300 c RU . .
H48A H Uiso 0.00347 0.22369 0.14643 1.000 0.0370 c RU . .
H48B H Uiso 0.04381 0.17525 0.19743 1.000 0.0370 c RU . .
H49A H Uiso -0.11257 0.12773 0.14732 1.000 0.0350 c RU . .
H49B H Uiso -0.07524 0.12730 0.08377 1.000 0.0350 c RU . .
H50A H Uiso -0.06434 0.01407 0.11323 1.000 0.0290 c RU . .
H50B H Uiso 0.00315 0.04277 0.17577 1.000 0.0290 c RU . .
H51A H Uiso 0.10849 -0.00569 0.10927 1.000 0.0230 c RU . .
H51B H Uiso 0.06602 0.04581 0.06113 1.000 0.0230 c RU . .
H52A H Uiso 0.33417 0.16925 0.03994 1.000 0.0250 c RU . .
H52B H Uiso 0.24025 0.14348 -0.01070 1.000 0.0250 c RU . .
H53A H Uiso 0.44070 0.09441 -0.00743 1.000 0.0340 c RU . .
H53B H Uiso 0.38851 0.14485 -0.05391 1.000 0.0340 c RU . .
H54A H Uiso 0.26995 0.05591 -0.09933 1.000 0.0340 c RU . .
H54B H Uiso 0.38057 0.02607 -0.09851 1.000 0.0340 c RU . .
H55A H Uiso 0.26822 -0.05413 -0.06500 1.000 0.0310 c RU . .
H55B H Uiso 0.36557 -0.03308 -0.01558 1.000 0.0310 c RU . .
H56A H Uiso 0.16930 0.02212 -0.01423 1.000 0.0280 c RU . .
H56B H Uiso 0.22357 -0.02753 0.03227 1.000 0.0280 c RU . .
H58 H Uiso 0.72522 0.10338 0.34853 1.000 0.0230 c RU . .
H59A H Uiso 0.60174 0.09384 0.23247 1.000 0.0270 c RU . .
H59B H Uiso 0.57486 0.05716 0.28820 1.000 0.0270 c RU . .
H60A H Uiso 0.70748 -0.01869 0.28379 1.000 0.0290 c RU . .
H60B H Uiso 0.64207 -0.02320 0.21832 1.000 0.0290 c RU . .
H61A H Uiso 0.81992 -0.01602 0.21542 1.000 0.0320 c RU . .
H61B H Uiso 0.76210 0.04613 0.18492 1.000 0.0320 c RU . .
H62A H Uiso 0.87393 0.05817 0.30421 1.000 0.0310 c RU . .
H62B H Uiso 0.90844 0.09269 0.24925 1.000 0.0310 c RU . .
H63A H Uiso 0.76720 0.16542 0.24498 1.000 0.0260 c RU . .
H63B H Uiso 0.83587 0.17816 0.30963 1.000 0.0260 c RU . .
H64 H Uiso 0.58152 0.26608 0.47483 1.000 0.0250 c RU . .
H65A H Uiso 0.41259 0.23292 0.44246 1.000 0.0340 c RU . .
H65B H Uiso 0.39286 0.30192 0.40984 1.000 0.0340 c RU . .
H66A H Uiso 0.32793 0.31727 0.49922 1.000 0.0460 c RU . .
H66B H Uiso 0.43203 0.29647 0.53668 1.000 0.0460 c RU . .
H67A H Uiso 0.40127 0.42112 0.47964 1.000 0.0480 c RU . .
H67B H Uiso 0.42248 0.41715 0.55043 1.000 0.0480 c RU . .
H68A H Uiso 0.58654 0.38082 0.54526 1.000 0.0420 c RU . .
H68B H Uiso 0.57094 0.45253 0.51609 1.000 0.0420 c RU . .
H69A H Uiso 0.65169 0.37209 0.45445 1.000 0.0350 c RU . .
H69B H Uiso 0.54549 0.39233 0.41900 1.000 0.0350 c RU . .
H70A H Uiso 0.62946 0.03162 0.39930 1.000 0.0460 c RU . .
H70B H Uiso 0.62282 -0.00363 0.45930 1.000 0.0460 c RU . .
H71A H Uiso 0.75821 -0.03998 0.37831 1.000 0.0520 c RU . .
H71B H Uiso 0.66284 -0.08672 0.38686 1.000 0.0520 c RU . .
H72A H Uiso 0.73997 -0.10447 0.48523 1.000 0.0450 c RU . .
H72B H Uiso 0.81689 -0.12698 0.44003 1.000 0.0450 c RU . .
H73A H Uiso 0.90086 -0.05309 0.52523 1.000 0.0460 c RU . .
H73B H Uiso 0.90615 -0.01896 0.46458 1.000 0.0460 c RU . .
H74A H Uiso 0.86371 0.06480 0.53570 1.000 0.0450 c RU . .
H74B H Uiso 0.76974 0.01710 0.54507 1.000 0.0450 c RU . .
H75A H Uiso 0.78966 0.26969 0.53788 1.000 0.0630 c RU . .
H75B H Uiso 0.80980 0.28656 0.47318 1.000 0.0630 c RU . .
H76A H Uiso 0.94369 0.33505 0.54645 1.000 0.0720 c RU . .
H76B H Uiso 0.96386 0.26054 0.56994 1.000 0.0720 c RU . .
H77A H Uiso 0.99521 0.29656 0.45526 1.000 0.0490 c RU . .
H77B H Uiso 1.08286 0.28254 0.50883 1.000 0.0490 c RU . .
H78A H Uiso 1.02883 0.16627 0.50266 1.000 0.0500 c RU . .
H78B H Uiso 1.04774 0.18273 0.43774 1.000 0.0500 c RU . .
H79A H Uiso 0.87426 0.19295 0.40704 1.000 0.0500 c RU . .
H79B H Uiso 0.89407 0.11859 0.43102 1.000 0.0500 c RU . .
H80A H Uiso 0.54028 0.14841 0.50968 0.501(3) 0.0400 c RUP A 1
H80B H Uiso 0.55694 0.20807 0.56488 0.501(3) 0.0400 c RUP A 1
H81A H Uiso 0.49281 0.10610 0.59588 0.501(3) 0.0540 c RUP A 1
H81B H Uiso 0.58341 0.06269 0.57459 0.501(3) 0.0540 c RUP A 1
H82A H Uiso 0.61842 0.09031 0.67826 0.501(3) 0.0450 c RUP A 1
H82B H Uiso 0.60542 0.17144 0.67108 0.501(3) 0.0450 c RUP A 1
H83A H Uiso 0.77820 0.15088 0.68504 0.501(3) 0.0510 c RUP A 1
H83B H Uiso 0.76210 0.08824 0.63240 0.501(3) 0.0510 c RUP A 1
H84A H Uiso 0.74594 0.23283 0.61838 0.501(3) 0.0460 c RUP A 1
H84B H Uiso 0.82614 0.18214 0.59366 0.501(3) 0.0460 c RUP A 1
H17B H Uiso 0.71851 0.58294 0.10732 1.000 0.0380 c RU . .
H18A H Uiso 0.73321 0.46580 0.17549 1.000 0.0400 c RU . .
H18B H Uiso 0.76778 0.54416 0.20181 1.000 0.0400 c RU . .
H19A H Uiso 0.48246 0.65525 0.32150 1.000 0.0450 c RU . .
H19B H Uiso 0.46374 0.57482 0.32910 1.000 0.0450 c RU . .
H20A H Uiso 0.31282 0.63715 0.32323 1.000 0.0700 c RU . .
H80C H Uiso 0.55329 0.09291 0.54776 0.499(3) 0.0400 c RUP A 2
H80D H Uiso 0.52747 0.15402 0.50608 0.499(3) 0.0400 c RUP A 2
H81C H Uiso 0.53964 0.23653 0.58969 0.499(3) 0.0540 c RUP A 2
H81D H Uiso 0.46138 0.17558 0.59663 0.499(3) 0.0540 c RUP A 2
H82C H Uiso 0.58263 0.12709 0.66393 0.499(3) 0.0750 c RUP A 2
H82D H Uiso 0.57306 0.20749 0.68732 0.499(3) 0.0750 c RUP A 2
H83C H Uiso 0.71713 0.23861 0.64784 0.499(3) 0.0510 c RUP A 2
H83D H Uiso 0.74640 0.17841 0.69010 0.499(3) 0.0510 c RUP A 2
H84C H Uiso 0.80925 0.15676 0.59793 0.499(3) 0.0460 c RUP A 2
H84D H Uiso 0.73448 0.09476 0.60719 0.499(3) 0.0460 c RUP A 2
H86 H Uiso 0.90428 0.64126 0.16362 1.000 0.0370 c RU . .
H87 H Uiso 0.95582 0.53906 0.20229 1.000 0.0450 c RU . .
H88 H Uiso 1.06155 0.54311 0.29517 1.000 0.0410 c RU . .
H89 H Uiso 1.12342 0.65016 0.34303 1.000 0.0440 c RU . .
H90 H Uiso 1.07684 0.75248 0.30239 1.000 0.0360 c RU . .
H92 H Uiso 0.91495 0.80972 0.31592 1.000 0.0310 c RU . .
H93 H Uiso 0.95664 0.90102 0.38996 1.000 0.0360 c RU . .
H94 H Uiso 1.04221 1.00085 0.37088 1.000 0.0350 c RU . .
H95 H Uiso 1.08805 1.00545 0.27640 1.000 0.0310 c RU . .
H96 H Uiso 1.04895 0.91285 0.20271 1.000 0.0250 c RU . .
H98 H Uiso 1.11467 0.72058 0.15617 1.000 0.0310 c RU . .
H99 H Uiso 1.19802 0.73806 0.07685 1.000 0.0390 c RU . .
H100 H Uiso 1.14308 0.82142 0.01221 1.000 0.0400 c RU . .
H101 H Uiso 1.00078 0.88494 0.02769 1.000 0.0370 c RU . .
H102 H Uiso 0.91622 0.86502 0.10591 1.000 0.0310 c RU . .
H104 H Uiso 0.82593 0.71165 0.10076 1.000 0.0350 c RU . .
H105 H Uiso 0.65331 0.69648 0.06927 1.000 0.0420 c RU . .
H106 H Uiso 0.54134 0.75826 0.12244 1.000 0.0450 c RU . .
H107 H Uiso 0.60686 0.83597 0.20614 1.000 0.0400 c RU . .
H108 H Uiso 0.78029 0.84922 0.23725 1.000 0.0320 c RU . .


# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1 2.336(2) . . yes
Ce1 N2 2.3592(18) . . yes
Ce1 N7 2.3443(19) . . yes
Ce1 N8 2.359(2) . . yes
Ce1 N13 2.3664(19) . . yes
Ce1 N14 2.3668(19) . . yes
Ce1 C1 2.830(2) . . yes
Ce1 C29 2.839(2) . . yes
Ce1 C57 2.825(2) . . yes
P1 N3 1.555(2) . . yes
P1 N4 1.655(2) . . yes
P1 N5 1.663(2) . . yes
P1 N6 1.634(2) . . yes
P2 N9 1.543(2) . . yes
P2 N10 1.6498(19) . . yes
P2 N11 1.6753(19) . . yes
P2 N12 1.6533(19) . . yes
P3 N15 1.545(2) . . yes
P3 N16 1.658(2) . . yes
P3 N17 1.656(2) . . yes
P3 N18A 1.667(3) . . yes
P3 N18B 1.675(3) . . yes
N1 C1 1.353(3) . . yes
N1 C2 1.458(3) . . yes
N2 C1 1.349(3) . . yes
N2 C8 1.466(3) . . yes
N3 C1 1.352(3) . . yes
N4 C14 1.465(3) . . yes
N4 C18 1.465(3) . . yes
N5 C19 1.469(4) . . yes
N5 C23 1.481(4) . . yes
N6 C24 1.481(3) . . yes
N6 C28 1.452(3) . . yes
N7 C29 1.364(3) . . yes
N7 C30 1.458(3) . . yes
N8 C29 1.355(3) . . yes
N8 C36 1.457(3) . . yes
N9 C29 1.342(3) . . yes
N10 C42 1.473(3) . . yes
N10 C46 1.476(3) . . yes
N11 C47 1.479(3) . . yes
N11 C51 1.480(3) . . yes
N12 C52 1.469(3) . . yes
N12 C56 1.475(3) . . yes
N13 C57 1.349(3) . . yes
N13 C58 1.462(3) . . yes
N14 C57 1.357(3) . . yes
N14 C64 1.463(3) . . yes
N15 C57 1.351(3) . . yes
N16 C70 1.473(4) . . yes
N16 C74 1.494(4) . . yes
N17 C75 1.471(4) . . yes
N17 C79 1.468(3) . . yes
N18A C80A 1.461(6) . . yes
N18A C84A 1.479(6) . . yes
N18B C84B 1.484(6) . . yes
N18B C80B 1.464(6) . . yes
N3 H3 0.8800 . . no
N15 H15 0.8800 . . no
C2 C3 1.521(4) . . no
C2 C7 1.532(4) . . no
C3 C4 1.536(4) . . no
C4 C5 1.508(5) . . no
C5 C6 1.510(5) . . no
C6 C7 1.529(4) . . no
C8 C9 1.532(3) . . no
C8 C13 1.522(3) . . no
C9 C10 1.529(4) . . no
C10 C11 1.522(4) . . no
C11 C12 1.511(4) . . no
C12 C13 1.533(3) . . no
C14 C15 1.531(4) . . no
C15 C16 1.518(4) . . no
C16 C17 1.526(4) . . no
C17 C18 1.517(4) . . no
C19 C20 1.499(4) . . no
C20 C21 1.537(6) . . no
C21 C22 1.518(6) . . no
C22 C23 1.500(6) . . no
C24 C25 1.503(4) . . no
C25 C26 1.514(4) . . no
C26 C27 1.525(4) . . no
C27 C28 1.506(4) . . no
C30 C35 1.529(3) . . no
C30 C31 1.526(3) . . no
C31 C32 1.529(4) . . no
C32 C33 1.517(4) . . no
C33 C34 1.516(4) . . no
C34 C35 1.528(4) . . no
C36 C37 1.531(3) . . no
C36 C41 1.536(3) . . no
C37 C38 1.532(4) . . no
C38 C39 1.525(4) . . no
C39 C40 1.517(4) . . no
C40 C41 1.528(3) . . no
C42 C43 1.522(3) . . no
C43 C44 1.525(4) . . no
C44 C45 1.519(4) . . no
C45 C46 1.515(3) . . no
C47 C48 1.523(4) . . no
C48 C49 1.527(4) . . no
C49 C50 1.521(4) . . no
C50 C51 1.523(3) . . no
C52 C53 1.513(3) . . no
C53 C54 1.533(4) . . no
C54 C55 1.525(3) . . no
C55 C56 1.522(3) . . no
C58 C63 1.530(3) . . no
C58 C59 1.532(3) . . no
C59 C60 1.534(3) . . no
C60 C61 1.529(3) . . no
C61 C62 1.525(4) . . no
C62 C63 1.525(3) . . no
C64 C65 1.519(3) . . no
C64 C69 1.537(3) . . no
C65 C66 1.529(4) . . no
C66 C67 1.513(4) . . no
C67 C68 1.511(4) . . no
C68 C69 1.528(4) . . no
C70 C71 1.480(4) . . no
C71 C72 1.541(4) . . no
C72 C73 1.528(4) . . no
C73 C74 1.480(4) . . no
C75 C76 1.518(4) . . no
C76 C77 1.507(5) . . no
C77 C78 1.503(4) . . no
C78 C79 1.509(4) . . no
C80A C81A 1.522(9) . . no
C80B C81B 1.519(8) . . no
C81A C82A 1.502(6) . . no
C81B C82B 1.501(7) . . no
C82A C83A 1.523(8) . . no
C82B C83B 1.525(8) . . no
C83A C84A 1.521(7) . . no
C83B C84B 1.525(7) . . no
C2 H2 1.0000 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C8 H8 1.0000 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C12 H12A 0.9900 . . no
C12 H12B 0.9900 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C14 H14A 0.9900 . . no
C14 H14B 0.9900 . . no
C15 H15A 0.9900 . . no
C15 H15B 0.9900 . . no
C16 H16A 0.9900 . . no
C16 H16B 0.9900 . . no
C17 H17A 0.9900 . . no
C17 H17B 0.9900 . . no
C18 H18A 0.9900 . . no
C18 H18B 0.9900 . . no
C19 H19A 0.9900 . . no
C19 H19B 0.9900 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C21 H21A 0.9900 . . no
C21 H21B 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C30 H30 1.0000 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C36 H36 1.0000 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C38 H38A 0.9900 . . no
C38 H38B 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C41 H41A 0.9900 . . no
C41 H41B 0.9900 . . no
C42 H42A 0.9900 . . no
C42 H42B 0.9900 . . no
C43 H43A 0.9900 . . no
C43 H43B 0.9900 . . no
C44 H44A 0.9900 . . no
C44 H44B 0.9900 . . no
C45 H45A 0.9900 . . no
C45 H45B 0.9900 . . no
C46 H46A 0.9900 . . no
C46 H46B 0.9900 . . no
C47 H47A 0.9900 . . no
C47 H47B 0.9900 . . no
C48 H48A 0.9900 . . no
C48 H48B 0.9900 . . no
C49 H49A 0.9900 . . no
C49 H49B 0.9900 . . no
C50 H50A 0.9900 . . no
C50 H50B 0.9900 . . no
C51 H51A 0.9900 . . no
C51 H51B 0.9900 . . no
C52 H52A 0.9900 . . no
C52 H52B 0.9900 . . no
C53 H53A 0.9900 . . no
C53 H53B 0.9900 . . no
C54 H54A 0.9900 . . no
C54 H54B 0.9900 . . no
C55 H55A 0.9900 . . no
C55 H55B 0.9900 . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C58 H58 1.0000 . . no
C59 H59A 0.9900 . . no
C59 H59B 0.9900 . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9900 . . no
C62 H62B 0.9900 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64 1.0000 . . no
C65 H65A 0.9900 . . no
C65 H65B 0.9900 . . no
C66 H66A 0.9900 . . no
C66 H66B 0.9900 . . no
C67 H67A 0.9900 . . no
C67 H67B 0.9900 . . no
C68 H68A 0.9900 . . no
C68 H68B 0.9900 . . no
C69 H69A 0.9900 . . no
C69 H69B 0.9900 . . no
C70 H70A 0.9900 . . no
C70 H70B 0.9900 . . no
C71 H71A 0.9900 . . no
C71 H71B 0.9900 . . no
C72 H72A 0.9900 . . no
C72 H72B 0.9900 . . no
C73 H73A 0.9900 . . no
C73 H73B 0.9900 . . no
C74 H74A 0.9900 . . no
C74 H74B 0.9900 . . no
C75 H75A 0.9900 . . no
C75 H75B 0.9900 . . no
C76 H76A 0.9900 . . no
C76 H76B 0.9900 . . no
C77 H77A 0.9900 . . no
C77 H77B 0.9900 . . no
C78 H78A 0.9900 . . no
C78 H78B 0.9900 . . no
C79 H79A 0.9900 . . no
C79 H79B 0.9900 . . no
C80A H80A 0.9900 . . no
C80A H80B 0.9900 . . no
C80B H80C 0.9900 . . no
C80B H80D 0.9900 . . no
C81A H81A 0.9900 . . no
C81A H81B 0.9900 . . no
C81B H81C 0.9900 . . no
C81B H81D 0.9900 . . no
C82A H82A 0.9900 . . no
C82A H82B 0.9900 . . no
C82B H82C 0.9900 . . no
C82B H82D 0.9900 . . no
C83A H83A 0.9900 . . no
C83A H83B 0.9900 . . no
C83B H83C 0.9900 . . no
C83B H83D 0.9900 . . no
C84A H84A 0.9900 . . no
C84A H84B 0.9900 . . no
C84B H84C 0.9900 . . no
C84B H84D 0.9900 . . no
C85 C86 1.387(3) . . no
C85 C90 1.402(3) . . no
C85 B1 1.664(3) . . yes
C86 C87 1.396(4) . . no
C87 C88 1.387(4) . . no
C88 C89 1.358(4) . . no
C89 C90 1.402(4) . . no
C91 C92 1.418(3) . . no
C91 C96 1.392(3) . . no
C91 B1 1.638(3) . . yes
C92 C93 1.382(4) . . no
C93 C94 1.383(4) . . no
C94 C95 1.383(3) . . no
C95 C96 1.392(3) . . no
C97 C98 1.394(3) . . no
C97 B1 1.649(3) . . yes
C97 C102 1.405(3) . . no
C98 C99 1.390(4) . . no
C99 C100 1.389(4) . . no
C100 C101 1.389(4) . . no
C101 C102 1.388(4) . . no
C103 C104 1.397(4) . . no
C103 C108 1.391(3) . . no
C103 B1 1.667(4) . . yes
C104 C105 1.393(4) . . no
C105 C106 1.385(4) . . no
C106 C107 1.387(4) . . no
C107 C108 1.399(4) . . no
C86 H86 0.9500 . . no
C87 H87 0.9500 . . no
C88 H88 0.9500 . . no
C89 H89 0.9500 . . no
C90 H90 0.9500 . . no
C92 H92 0.9500 . . no
C93 H93 0.9500 . . no
C94 H94 0.9500 . . no
C95 H95 0.9500 . . no
C96 H96 0.9500 . . no
C98 H98 0.9500 . . no
C99 H99 0.9500 . . no
C100 H100 0.9500 . . no
C101 H101 0.9500 . . no
C102 H102 0.9500 . . no
C104 H104 0.9500 . . no
C105 H105 0.9500 . . no
C106 H106 0.9500 . . no
C107 H107 0.9500 . . no
C108 H108 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N2 56.27(6) . . . yes
N1 Ce1 N7 104.73(7) . . . yes
N1 Ce1 N8 104.01(7) . . . yes
N1 Ce1 N13 151.73(7) . . . yes
N1 Ce1 N14 102.66(7) . . . yes
N1 Ce1 C1 28.36(6) . . . yes
N1 Ce1 C29 105.16(7) . . . yes
N1 Ce1 C57 130.40(7) . . . yes
N2 Ce1 N7 105.06(7) . . . yes
N2 Ce1 N8 151.52(7) . . . yes
N2 Ce1 N13 106.15(6) . . . yes
N2 Ce1 N14 102.49(7) . . . yes
N2 Ce1 C1 28.32(6) . . . yes
N2 Ce1 C29 129.77(7) . . . yes
N2 Ce1 C57 110.23(7) . . . yes
N7 Ce1 N8 56.82(6) . . . yes
N7 Ce1 N13 101.25(7) . . . yes
N7 Ce1 N14 148.76(7) . . . yes
N7 Ce1 C1 110.49(7) . . . yes
N7 Ce1 C29 28.53(6) . . . yes
N7 Ce1 C57 124.47(7) . . . yes
N8 Ce1 N13 99.41(7) . . . yes
N8 Ce1 N14 101.99(6) . . . yes
N8 Ce1 C1 131.13(7) . . . yes
N8 Ce1 C29 28.34(6) . . . yes
N8 Ce1 C57 98.22(6) . . . yes
N13 Ce1 N14 56.50(6) . . . yes
N13 Ce1 C1 129.11(6) . . . yes
N13 Ce1 C29 102.99(6) . . . yes
N13 Ce1 C57 28.40(6) . . . yes
N14 Ce1 C1 100.75(6) . . . yes
N14 Ce1 C29 127.72(6) . . . yes
N14 Ce1 C57 28.60(6) . . . yes
C1 Ce1 C29 123.86(6) . . . yes
C1 Ce1 C57 121.02(6) . . . yes
C29 Ce1 C57 114.80(6) . . . yes
N3 P1 N4 117.28(10) . . . yes
N3 P1 N5 112.30(11) . . . yes
N3 P1 N6 108.04(11) . . . yes
N4 P1 N5 101.87(11) . . . yes
N4 P1 N6 108.16(11) . . . yes
N5 P1 N6 108.85(11) . . . yes
N9 P2 N10 119.60(10) . . . yes
N9 P2 N11 111.70(10) . . . yes
N9 P2 N12 106.62(10) . . . yes
N10 P2 N11 104.08(9) . . . yes
N10 P2 N12 102.74(9) . . . yes
N11 P2 N12 111.85(9) . . . yes
N15 P3 N16 108.88(11) . . . yes
N15 P3 N17 119.56(11) . . . yes
N15 P3 N18A 110.39(15) . . . yes
N15 P3 N18B 109.57(16) . . . yes
N16 P3 N17 103.96(11) . . . yes
N16 P3 N18A 116.58(15) . . . yes
N16 P3 N18B 106.5(2) . . . yes
N17 P3 N18A 97.43(16) . . . yes
N17 P3 N18B 107.56(17) . . . yes
Ce1 N1 C1 96.54(13) . . . yes
Ce1 N1 C2 141.68(14) . . . yes
C1 N1 C2 121.77(19) . . . yes
Ce1 N2 C1 95.61(13) . . . yes
Ce1 N2 C8 136.61(14) . . . yes
C1 N2 C8 121.53(18) . . . yes
P1 N3 C1 136.09(18) . . . yes
P1 N4 C14 118.77(17) . . . yes
P1 N4 C18 119.37(17) . . . yes
C14 N4 C18 111.9(2) . . . yes
P1 N5 C19 117.33(18) . . . yes
P1 N5 C23 123.3(2) . . . yes
C19 N5 C23 112.6(2) . . . yes
P1 N6 C24 120.93(17) . . . yes
P1 N6 C28 125.90(16) . . . yes
C24 N6 C28 112.9(2) . . . yes
Ce1 N7 C29 96.32(12) . . . yes
Ce1 N7 C30 141.90(14) . . . yes
C29 N7 C30 120.07(17) . . . yes
Ce1 N8 C29 95.91(13) . . . yes
Ce1 N8 C36 140.82(13) . . . yes
C29 N8 C36 122.35(18) . . . yes
P2 N9 C29 148.54(17) . . . yes
P2 N10 C42 123.08(14) . . . yes
P2 N10 C46 117.13(15) . . . yes
C42 N10 C46 111.26(17) . . . yes
P2 N11 C47 114.02(14) . . . yes
P2 N11 C51 117.70(14) . . . yes
C47 N11 C51 111.12(17) . . . yes
P2 N12 C52 122.23(14) . . . yes
P2 N12 C56 123.04(15) . . . yes
C52 N12 C56 112.27(17) . . . yes
Ce1 N13 C57 95.05(13) . . . yes
Ce1 N13 C58 139.68(14) . . . yes
C57 N13 C58 121.73(18) . . . yes
Ce1 N14 C57 94.80(13) . . . yes
Ce1 N14 C64 144.44(14) . . . yes
C57 N14 C64 120.61(18) . . . yes
P3 N15 C57 140.28(17) . . . yes
P3 N16 C70 119.75(17) . . . yes
P3 N16 C74 117.90(17) . . . yes
C70 N16 C74 111.9(2) . . . yes
P3 N17 C75 117.79(17) . . . yes
P3 N17 C79 118.17(17) . . . yes
C75 N17 C79 111.2(2) . . . yes
P3 N18A C80A 117.5(3) . . . yes
P3 N18A C84A 126.8(3) . . . yes
C80A N18A C84A 113.8(3) . . . yes
P3 N18B C84B 122.4(3) . . . yes
C80B N18B C84B 111.9(4) . . . yes
P3 N18B C80B 121.0(3) . . . yes
P1 N3 H3 112.00 . . . no
C1 N3 H3 112.00 . . . no
C57 N15 H15 110.00 . . . no
P3 N15 H15 110.00 . . . no
Ce1 C1 N1 55.10(11) . . . yes
Ce1 C1 N2 56.07(11) . . . yes
N2 C1 N3 125.0(2) . . . yes
N1 C1 N3 124.8(2) . . . yes
Ce1 C1 N3 166.61(16) . . . yes
N1 C1 N2 110.06(19) . . . yes
N1 C2 C7 108.6(2) . . . yes
C3 C2 C7 110.5(2) . . . no
N1 C2 C3 110.3(2) . . . yes
C2 C3 C4 113.2(2) . . . no
C3 C4 C5 111.1(3) . . . no
C4 C5 C6 112.1(2) . . . no
C5 C6 C7 110.4(3) . . . no
C2 C7 C6 111.5(2) . . . no
N2 C8 C13 111.33(18) . . . yes
N2 C8 C9 108.02(18) . . . yes
C9 C8 C13 110.82(19) . . . no
C8 C9 C10 111.4(2) . . . no
C9 C10 C11 111.7(2) . . . no
C10 C11 C12 110.5(2) . . . no
C11 C12 C13 111.0(2) . . . no
C8 C13 C12 111.3(2) . . . no
N4 C14 C15 110.2(2) . . . yes
C14 C15 C16 110.9(2) . . . no
C15 C16 C17 110.6(2) . . . no
C16 C17 C18 110.5(2) . . . no
N4 C18 C17 110.5(2) . . . yes
N5 C19 C20 111.4(3) . . . yes
C19 C20 C21 112.9(3) . . . no
C20 C21 C22 109.2(3) . . . no
C21 C22 C23 111.7(3) . . . no
N5 C23 C22 110.4(3) . . . yes
N6 C24 C25 110.7(2) . . . yes
C24 C25 C26 109.7(2) . . . no
C25 C26 C27 110.9(3) . . . no
C26 C27 C28 112.4(2) . . . no
N6 C28 C27 110.4(2) . . . yes
Ce1 C29 N8 55.75(11) . . . yes
Ce1 C29 N9 173.07(16) . . . yes
N7 C29 N8 110.77(18) . . . yes
Ce1 C29 N7 55.15(10) . . . yes
N8 C29 N9 128.0(2) . . . yes
N7 C29 N9 121.16(19) . . . yes
N7 C30 C35 110.19(17) . . . yes
C31 C30 C35 109.92(19) . . . no
N7 C30 C31 110.27(18) . . . yes
C30 C31 C32 112.5(2) . . . no
C31 C32 C33 110.8(2) . . . no
C32 C33 C34 111.0(2) . . . no
C33 C34 C35 111.2(2) . . . no
C30 C35 C34 111.9(2) . . . no
N8 C36 C37 111.29(18) . . . yes
N8 C36 C41 108.98(18) . . . yes
C37 C36 C41 110.08(18) . . . no
C36 C37 C38 110.87(19) . . . no
C37 C38 C39 111.0(2) . . . no
C38 C39 C40 111.2(2) . . . no
C39 C40 C41 111.6(2) . . . no
C36 C41 C40 112.82(19) . . . no
N10 C42 C43 109.80(18) . . . yes
C42 C43 C44 110.7(2) . . . no
C43 C44 C45 110.7(2) . . . no
C44 C45 C46 110.7(2) . . . no
N10 C46 C45 110.34(19) . . . yes
N11 C47 C48 111.29(19) . . . yes
C47 C48 C49 111.1(2) . . . no
C48 C49 C50 109.7(2) . . . no
C49 C50 C51 110.5(2) . . . no
N11 C51 C50 110.41(18) . . . yes
N12 C52 C53 110.29(18) . . . yes
C52 C53 C54 110.4(2) . . . no
C53 C54 C55 110.0(2) . . . no
C54 C55 C56 111.6(2) . . . no
N12 C56 C55 110.48(19) . . . yes
N13 C57 N14 111.76(19) . . . yes
N13 C57 N15 125.1(2) . . . yes
Ce1 C57 N14 56.60(11) . . . yes
Ce1 C57 N15 164.80(16) . . . yes
N14 C57 N15 122.9(2) . . . yes
Ce1 C57 N13 56.55(11) . . . yes
C59 C58 C63 109.25(18) . . . no
N13 C58 C63 109.53(18) . . . yes
N13 C58 C59 112.01(18) . . . yes
C58 C59 C60 111.85(19) . . . no
C59 C60 C61 112.45(19) . . . no
C60 C61 C62 110.4(2) . . . no
C61 C62 C63 110.4(2) . . . no
C58 C63 C62 110.71(19) . . . no
C65 C64 C69 110.34(19) . . . no
N14 C64 C69 109.47(19) . . . yes
N14 C64 C65 111.33(19) . . . yes
C64 C65 C66 113.0(2) . . . no
C65 C66 C67 111.8(2) . . . no
C66 C67 C68 110.8(2) . . . no
C67 C68 C69 111.4(2) . . . no
C64 C69 C68 111.1(2) . . . no
N16 C70 C71 111.1(2) . . . yes
C70 C71 C72 111.3(3) . . . no
C71 C72 C73 108.3(2) . . . no
C72 C73 C74 111.6(2) . . . no
N16 C74 C73 110.5(2) . . . yes
N17 C75 C76 110.1(2) . . . yes
C75 C76 C77 111.5(3) . . . no
C76 C77 C78 108.5(2) . . . no
C77 C78 C79 111.8(2) . . . no
N17 C79 C78 110.7(2) . . . yes
N18A C80A C81A 111.5(5) . . . yes
N18B C80B C81B 112.3(5) . . . yes
C80A C81A C82A 111.3(5) . . . no
C80B C81B C82B 112.5(5) . . . no
C81A C82A C83A 109.4(4) . . . no
C81B C82B C83B 108.5(4) . . . no
C82A C83A C84A 112.4(4) . . . no
C82B C83B C84B 111.5(4) . . . no
N18A C84A C83A 112.8(4) . . . yes
N18B C84B C83B 112.2(4) . . . yes
N1 C2 H2 109.00 . . . no
C3 C2 H2 109.00 . . . no
C7 C2 H2 109.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C5 C6 H6A 110.00 . . . no
C5 C6 H6B 110.00 . . . no
C7 C6 H6A 110.00 . . . no
C7 C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7B 108.00 . . . no
N2 C8 H8 109.00 . . . no
C9 C8 H8 109.00 . . . no
C13 C8 H8 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
C10 C11 H11A 110.00 . . . no
C10 C11 H11B 110.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 110.00 . . . no
H11A C11 H11B 108.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C13 C12 H12A 109.00 . . . no
C13 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
H13A C13 H13B 108.00 . . . no
N4 C14 H14A 110.00 . . . no
N4 C14 H14B 110.00 . . . no
C15 C14 H14A 110.00 . . . no
C15 C14 H14B 110.00 . . . no
H14A C14 H14B 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C16 C15 H15A 109.00 . . . no
C16 C15 H15B 109.00 . . . no
H15A C15 H15B 108.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C17 C16 H16A 110.00 . . . no
C17 C16 H16B 110.00 . . . no
H16A C16 H16B 108.00 . . . no
C16 C17 H17A 110.00 . . . no
C16 C17 H17B 110.00 . . . no
C18 C17 H17A 110.00 . . . no
C18 C17 H17B 110.00 . . . no
H17A C17 H17B 108.00 . . . no
N4 C18 H18A 110.00 . . . no
N4 C18 H18B 110.00 . . . no
C17 C18 H18A 110.00 . . . no
C17 C18 H18B 110.00 . . . no
H18A C18 H18B 108.00 . . . no
N5 C19 H19A 109.00 . . . no
N5 C19 H19B 109.00 . . . no
C20 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
H19A C19 H19B 108.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
C20 C21 H21A 110.00 . . . no
C20 C21 H21B 110.00 . . . no
C22 C21 H21A 110.00 . . . no
C22 C21 H21B 110.00 . . . no
H21A C21 H21B 108.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
H22A C22 H22B 108.00 . . . no
N5 C23 H23A 110.00 . . . no
N5 C23 H23B 110.00 . . . no
C22 C23 H23A 110.00 . . . no
C22 C23 H23B 110.00 . . . no
H23A C23 H23B 108.00 . . . no
N6 C24 H24A 109.00 . . . no
N6 C24 H24B 110.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 110.00 . . . no
H24A C24 H24B 108.00 . . . no
C24 C25 H25A 110.00 . . . no
C24 C25 H25B 110.00 . . . no
C26 C25 H25A 110.00 . . . no
C26 C25 H25B 110.00 . . . no
H25A C25 H25B 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
C27 C26 H26A 109.00 . . . no
C27 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 109.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
N6 C28 H28A 110.00 . . . no
N6 C28 H28B 110.00 . . . no
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 108.00 . . . no
N7 C30 H30 109.00 . . . no
C31 C30 H30 109.00 . . . no
C35 C30 H30 109.00 . . . no
C30 C31 H31A 109.00 . . . no
C30 C31 H31B 109.00 . . . no
C32 C31 H31A 109.00 . . . no
C32 C31 H31B 109.00 . . . no
H31A C31 H31B 108.00 . . . no
C31 C32 H32A 109.00 . . . no
C31 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
C34 C33 H33A 109.00 . . . no
C34 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C30 C35 H35A 109.00 . . . no
C30 C35 H35B 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
H35A C35 H35B 108.00 . . . no
N8 C36 H36 109.00 . . . no
C37 C36 H36 109.00 . . . no
C41 C36 H36 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C36 C37 H37B 109.00 . . . no
C38 C37 H37A 109.00 . . . no
C38 C37 H37B 109.00 . . . no
H37A C37 H37B 108.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C39 C38 H38A 109.00 . . . no
C39 C38 H38B 109.00 . . . no
H38A C38 H38B 108.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 109.00 . . . no
C40 C39 H39A 109.00 . . . no
C40 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C36 C41 H41A 109.00 . . . no
C36 C41 H41B 109.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
N10 C42 H42A 110.00 . . . no
N10 C42 H42B 110.00 . . . no
C43 C42 H42A 110.00 . . . no
C43 C42 H42B 110.00 . . . no
H42A C42 H42B 108.00 . . . no
C42 C43 H43A 110.00 . . . no
C42 C43 H43B 110.00 . . . no
C44 C43 H43A 109.00 . . . no
C44 C43 H43B 110.00 . . . no
H43A C43 H43B 108.00 . . . no
C43 C44 H44A 110.00 . . . no
C43 C44 H44B 110.00 . . . no
C45 C44 H44A 110.00 . . . no
C45 C44 H44B 110.00 . . . no
H44A C44 H44B 108.00 . . . no
C44 C45 H45A 110.00 . . . no
C44 C45 H45B 110.00 . . . no
C46 C45 H45A 110.00 . . . no
C46 C45 H45B 110.00 . . . no
H45A C45 H45B 108.00 . . . no
N10 C46 H46A 110.00 . . . no
N10 C46 H46B 110.00 . . . no
C45 C46 H46A 110.00 . . . no
C45 C46 H46B 110.00 . . . no
H46A C46 H46B 108.00 . . . no
N11 C47 H47A 109.00 . . . no
N11 C47 H47B 109.00 . . . no
C48 C47 H47A 109.00 . . . no
C48 C47 H47B 109.00 . . . no
H47A C47 H47B 108.00 . . . no
C47 C48 H48A 109.00 . . . no
C47 C48 H48B 109.00 . . . no
C49 C48 H48A 109.00 . . . no
C49 C48 H48B 109.00 . . . no
H48A C48 H48B 108.00 . . . no
C48 C49 H49A 110.00 . . . no
C48 C49 H49B 110.00 . . . no
C50 C49 H49A 110.00 . . . no
C50 C49 H49B 110.00 . . . no
H49A C49 H49B 108.00 . . . no
C49 C50 H50A 110.00 . . . no
C49 C50 H50B 110.00 . . . no
C51 C50 H50A 110.00 . . . no
C51 C50 H50B 110.00 . . . no
H50A C50 H50B 108.00 . . . no
N11 C51 H51A 110.00 . . . no
N11 C51 H51B 110.00 . . . no
C50 C51 H51A 110.00 . . . no
C50 C51 H51B 110.00 . . . no
H51A C51 H51B 108.00 . . . no
N12 C52 H52A 110.00 . . . no
N12 C52 H52B 110.00 . . . no
C53 C52 H52A 110.00 . . . no
C53 C52 H52B 110.00 . . . no
H52A C52 H52B 108.00 . . . no
C52 C53 H53A 110.00 . . . no
C52 C53 H53B 110.00 . . . no
C54 C53 H53A 110.00 . . . no
C54 C53 H53B 110.00 . . . no
H53A C53 H53B 108.00 . . . no
C53 C54 H54A 110.00 . . . no
C53 C54 H54B 110.00 . . . no
C55 C54 H54A 110.00 . . . no
C55 C54 H54B 110.00 . . . no
H54A C54 H54B 108.00 . . . no
C54 C55 H55A 109.00 . . . no
C54 C55 H55B 109.00 . . . no
C56 C55 H55A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
H55A C55 H55B 108.00 . . . no
N12 C56 H56A 110.00 . . . no
N12 C56 H56B 110.00 . . . no
C55 C56 H56A 110.00 . . . no
C55 C56 H56B 110.00 . . . no
H56A C56 H56B 108.00 . . . no
N13 C58 H58 109.00 . . . no
C59 C58 H58 109.00 . . . no
C63 C58 H58 109.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C60 C59 H59A 109.00 . . . no
C60 C59 H59B 109.00 . . . no
H59A C59 H59B 108.00 . . . no
C59 C60 H60A 109.00 . . . no
C59 C60 H60B 109.00 . . . no
C61 C60 H60A 109.00 . . . no
C61 C60 H60B 109.00 . . . no
H60A C60 H60B 108.00 . . . no
C60 C61 H61A 110.00 . . . no
C60 C61 H61B 110.00 . . . no
C62 C61 H61A 110.00 . . . no
C62 C61 H61B 110.00 . . . no
H61A C61 H61B 108.00 . . . no
C61 C62 H62A 110.00 . . . no
C61 C62 H62B 110.00 . . . no
C63 C62 H62A 110.00 . . . no
C63 C62 H62B 110.00 . . . no
H62A C62 H62B 108.00 . . . no
C58 C63 H63A 110.00 . . . no
C58 C63 H63B 110.00 . . . no
C62 C63 H63A 110.00 . . . no
C62 C63 H63B 109.00 . . . no
H63A C63 H63B 108.00 . . . no
N14 C64 H64 109.00 . . . no
C65 C64 H64 109.00 . . . no
C69 C64 H64 109.00 . . . no
C64 C65 H65A 109.00 . . . no
C64 C65 H65B 109.00 . . . no
C66 C65 H65A 109.00 . . . no
C66 C65 H65B 109.00 . . . no
H65A C65 H65B 108.00 . . . no
C65 C66 H66A 109.00 . . . no
C65 C66 H66B 109.00 . . . no
C67 C66 H66A 109.00 . . . no
C67 C66 H66B 109.00 . . . no
H66A C66 H66B 108.00 . . . no
C66 C67 H67A 109.00 . . . no
C66 C67 H67B 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C68 C67 H67B 109.00 . . . no
H67A C67 H67B 108.00 . . . no
C67 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C69 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
C64 C69 H69A 109.00 . . . no
C64 C69 H69B 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no
H69A C69 H69B 108.00 . . . no
N16 C70 H70A 109.00 . . . no
N16 C70 H70B 109.00 . . . no
C71 C70 H70A 109.00 . . . no
C71 C70 H70B 109.00 . . . no
H70A C70 H70B 108.00 . . . no
C70 C71 H71A 109.00 . . . no
C70 C71 H71B 109.00 . . . no
C72 C71 H71A 109.00 . . . no
C72 C71 H71B 109.00 . . . no
H71A C71 H71B 108.00 . . . no
C71 C72 H72A 110.00 . . . no
C71 C72 H72B 110.00 . . . no
C73 C72 H72A 110.00 . . . no
C73 C72 H72B 110.00 . . . no
H72A C72 H72B 108.00 . . . no
C72 C73 H73A 109.00 . . . no
C72 C73 H73B 109.00 . . . no
C74 C73 H73A 109.00 . . . no
C74 C73 H73B 109.00 . . . no
H73A C73 H73B 108.00 . . . no
N16 C74 H74A 110.00 . . . no
N16 C74 H74B 110.00 . . . no
C73 C74 H74A 110.00 . . . no
C73 C74 H74B 110.00 . . . no
H74A C74 H74B 108.00 . . . no
N17 C75 H75A 110.00 . . . no
N17 C75 H75B 110.00 . . . no
C76 C75 H75A 110.00 . . . no
C76 C75 H75B 110.00 . . . no
H75A C75 H75B 108.00 . . . no
C75 C76 H76A 109.00 . . . no
C75 C76 H76B 109.00 . . . no
C77 C76 H76A 109.00 . . . no
C77 C76 H76B 109.00 . . . no
H76A C76 H76B 108.00 . . . no
C76 C77 H77A 110.00 . . . no
C76 C77 H77B 110.00 . . . no
C78 C77 H77A 110.00 . . . no
C78 C77 H77B 110.00 . . . no
H77A C77 H77B 108.00 . . . no
C77 C78 H78A 109.00 . . . no
C77 C78 H78B 109.00 . . . no
C79 C78 H78A 109.00 . . . no
C79 C78 H78B 109.00 . . . no
H78A C78 H78B 108.00 . . . no
N17 C79 H79A 110.00 . . . no
N17 C79 H79B 110.00 . . . no
C78 C79 H79A 109.00 . . . no
C78 C79 H79B 109.00 . . . no
H79A C79 H79B 108.00 . . . no
N18A C80A H80A 109.00 . . . no
N18A C80A H80B 109.00 . . . no
C81A C80A H80A 109.00 . . . no
C81A C80A H80B 109.00 . . . no
H80A C80A H80B 108.00 . . . no
C81B C80B H80C 109.00 . . . no
C81B C80B H80D 109.00 . . . no
H80C C80B H80D 108.00 . . . no
N18B C80B H80D 109.00 . . . no
N18B C80B H80C 109.00 . . . no
H81A C81A H81B 108.00 . . . no
C82A C81A H81B 109.00 . . . no
C80A C81A H81A 109.00 . . . no
C80A C81A H81B 109.00 . . . no
C82A C81A H81A 109.00 . . . no
C80B C81B H81C 109.00 . . . no
C80B C81B H81D 109.00 . . . no
C82B C81B H81C 109.00 . . . no
C82B C81B H81D 109.00 . . . no
H81C C81B H81D 108.00 . . . no
C83A C82A H82A 110.00 . . . no
C83A C82A H82B 110.00 . . . no
H82A C82A H82B 108.00 . . . no
C81A C82A H82B 110.00 . . . no
C81A C82A H82A 110.00 . . . no
H82C C82B H82D 108.00 . . . no
C83B C82B H82D 110.00 . . . no
C81B C82B H82C 110.00 . . . no
C81B C82B H82D 110.00 . . . no
C83B C82B H82C 110.00 . . . no
C82A C83A H83A 109.00 . . . no
C82A C83A H83B 109.00 . . . no
C84A C83A H83A 109.00 . . . no
C84A C83A H83B 109.00 . . . no
H83A C83A H83B 108.00 . . . no
C84B C83B H83C 109.00 . . . no
C84B C83B H83D 109.00 . . . no
H83C C83B H83D 108.00 . . . no
C82B C83B H83D 109.00 . . . no
C82B C83B H83C 109.00 . . . no
H84A C84A H84B 108.00 . . . no
C83A C84A H84B 109.00 . . . no
N18A C84A H84A 109.00 . . . no
N18A C84A H84B 109.00 . . . no
C83A C84A H84A 109.00 . . . no
N18B C84B H84C 109.00 . . . no
N18B C84B H84D 109.00 . . . no
C83B C84B H84C 109.00 . . . no
C83B C84B H84D 109.00 . . . no
H84C C84B H84D 108.00 . . . no
C86 C85 C90 114.5(2) . . . no
C86 C85 B1 122.7(2) . . . yes
C90 C85 B1 122.8(2) . . . yes
C85 C86 C87 123.4(3) . . . no
C86 C87 C88 120.1(3) . . . no
C87 C88 C89 118.3(3) . . . no
C88 C89 C90 121.1(3) . . . no
C85 C90 C89 122.5(2) . . . no
C92 C91 C96 114.6(2) . . . no
C92 C91 B1 120.8(2) . . . yes
C96 C91 B1 124.6(2) . . . yes
C91 C92 C93 123.0(2) . . . no
C92 C93 C94 120.4(2) . . . no
C93 C94 C95 118.6(2) . . . no
C94 C95 C96 120.5(2) . . . no
C91 C96 C95 123.0(2) . . . no
C98 C97 C102 115.6(2) . . . no
C98 C97 B1 123.8(2) . . . yes
C102 C97 B1 120.6(2) . . . yes
C97 C98 C99 122.7(2) . . . no
C98 C99 C100 120.2(2) . . . no
C99 C100 C101 118.9(2) . . . no
C100 C101 C102 119.9(2) . . . no
C97 C102 C101 122.8(2) . . . no
C104 C103 C108 115.1(2) . . . no
C104 C103 B1 121.1(2) . . . yes
C108 C103 B1 123.8(2) . . . yes
C103 C104 C105 123.5(2) . . . no
C104 C105 C106 119.6(3) . . . no
C105 C106 C107 118.8(2) . . . no
C106 C107 C108 120.2(2) . . . no
C103 C108 C107 122.7(2) . . . no
C87 C86 H86 118.00 . . . no
C85 C86 H86 118.00 . . . no
C86 C87 H87 120.00 . . . no
C88 C87 H87 120.00 . . . no
C89 C88 H88 121.00 . . . no
C87 C88 H88 121.00 . . . no
C88 C89 H89 119.00 . . . no
C90 C89 H89 119.00 . . . no
C85 C90 H90 119.00 . . . no
C89 C90 H90 119.00 . . . no
C93 C92 H92 119.00 . . . no
C91 C92 H92 119.00 . . . no
C92 C93 H93 120.00 . . . no
C94 C93 H93 120.00 . . . no
C93 C94 H94 121.00 . . . no
C95 C94 H94 121.00 . . . no
C96 C95 H95 120.00 . . . no
C94 C95 H95 120.00 . . . no
C91 C96 H96 119.00 . . . no
C95 C96 H96 119.00 . . . no
C97 C98 H98 119.00 . . . no
C99 C98 H98 119.00 . . . no
C100 C99 H99 120.00 . . . no
C98 C99 H99 120.00 . . . no
C99 C100 H100 121.00 . . . no
C101 C100 H100 121.00 . . . no
C102 C101 H101 120.00 . . . no
C100 C101 H101 120.00 . . . no
C97 C102 H102 119.00 . . . no
C101 C102 H102 119.00 . . . no
C103 C104 H104 118.00 . . . no
C105 C104 H104 118.00 . . . no
C106 C105 H105 120.00 . . . no
C104 C105 H105 120.00 . . . no
C105 C106 H106 121.00 . . . no
C107 C106 H106 121.00 . . . no
C106 C107 H107 120.00 . . . no
C108 C107 H107 120.00 . . . no
C107 C108 H108 119.00 . . . no
C103 C108 H108 119.00 . . . no
C85 B1 C97 109.30(18) . . . yes
C85 B1 C103 109.87(18) . . . yes
C91 B1 C103 109.79(18) . . . yes
C97 B1 C103 108.50(19) . . . yes
C91 B1 C97 109.81(18) . . . yes
C85 B1 C91 109.56(19) . . . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ce1 N1 C1 -7.48(13) . . . . no
N2 Ce1 N1 C2 171.6(3) . . . . no
N7 Ce1 N1 C1 -105.97(14) . . . . no
N7 Ce1 N1 C2 73.1(3) . . . . no
N8 Ce1 N1 C1 -164.80(13) . . . . no
N8 Ce1 N1 C2 14.3(3) . . . . no
N13 Ce1 N1 C1 50.2(2) . . . . no
N13 Ce1 N1 C2 -130.7(2) . . . . no
N14 Ce1 N1 C1 89.21(14) . . . . no
N14 Ce1 N1 C2 -91.7(3) . . . . no
C1 Ce1 N1 C2 179.1(3) . . . . no
C29 Ce1 N1 C1 -135.51(13) . . . . no
C29 Ce1 N1 C2 43.6(3) . . . . no
C57 Ce1 N1 C1 81.25(15) . . . . no
C57 Ce1 N1 C2 -99.6(3) . . . . no
N1 Ce1 N2 C1 7.49(13) . . . . no
N1 Ce1 N2 C8 157.8(2) . . . . no
N7 Ce1 N2 C1 105.36(14) . . . . no
N7 Ce1 N2 C8 -104.3(2) . . . . no
N8 Ce1 N2 C1 59.2(2) . . . . no
N8 Ce1 N2 C8 -150.52(19) . . . . no
N13 Ce1 N2 C1 -147.89(13) . . . . no
N13 Ce1 N2 C8 2.4(2) . . . . no
N14 Ce1 N2 C1 -89.52(14) . . . . no
N14 Ce1 N2 C8 60.8(2) . . . . no
C1 Ce1 N2 C8 150.3(3) . . . . no
C29 Ce1 N2 C1 89.06(15) . . . . no
C29 Ce1 N2 C8 -120.6(2) . . . . no
C57 Ce1 N2 C1 -118.27(14) . . . . no
C57 Ce1 N2 C8 32.0(2) . . . . no
N1 Ce1 N7 C29 -94.74(13) . . . . no
N1 Ce1 N7 C30 68.7(2) . . . . no
N2 Ce1 N7 C29 -153.15(13) . . . . no
N2 Ce1 N7 C30 10.2(2) . . . . no
N8 Ce1 N7 C29 2.58(12) . . . . no
N8 Ce1 N7 C30 166.0(3) . . . . no
N13 Ce1 N7 C29 96.54(13) . . . . no
N13 Ce1 N7 C30 -100.1(2) . . . . no
N14 Ce1 N7 C29 55.76(19) . . . . no
N14 Ce1 N7 C30 -140.9(2) . . . . no
C1 Ce1 N7 C29 -123.91(13) . . . . no
C1 Ce1 N7 C30 39.5(2) . . . . no
C29 Ce1 N7 C30 163.4(3) . . . . no
C57 Ce1 N7 C29 78.60(14) . . . . no
C57 Ce1 N7 C30 -118.0(2) . . . . no
N1 Ce1 N8 C29 96.03(14) . . . . no
N1 Ce1 N8 C36 -95.8(2) . . . . no
N2 Ce1 N8 C29 53.8(2) . . . . no
N2 Ce1 N8 C36 -138.1(2) . . . . no
N7 Ce1 N8 C29 -2.59(12) . . . . no
N7 Ce1 N8 C36 165.6(3) . . . . no
N13 Ce1 N8 C29 -99.94(13) . . . . no
N13 Ce1 N8 C36 68.2(2) . . . . no
N14 Ce1 N8 C29 -157.48(13) . . . . no
N14 Ce1 N8 C36 10.7(2) . . . . no
C1 Ce1 N8 C29 86.51(15) . . . . no
C1 Ce1 N8 C36 -105.4(2) . . . . no
C29 Ce1 N8 C36 168.1(3) . . . . no
C57 Ce1 N8 C29 -128.66(13) . . . . no
C57 Ce1 N8 C36 39.5(2) . . . . no
N1 Ce1 N13 C57 55.8(2) . . . . no
N1 Ce1 N13 C58 -147.3(2) . . . . no
N2 Ce1 N13 C57 102.80(13) . . . . no
N2 Ce1 N13 C58 -100.3(2) . . . . no
N7 Ce1 N13 C57 -147.72(13) . . . . no
N7 Ce1 N13 C58 9.2(2) . . . . no
N8 Ce1 N13 C57 -89.91(13) . . . . no
N8 Ce1 N13 C58 67.0(2) . . . . no
N14 Ce1 N13 C57 8.31(12) . . . . no
N14 Ce1 N13 C58 165.3(2) . . . . no
C1 Ce1 N13 C57 83.84(15) . . . . no
C1 Ce1 N13 C58 -119.2(2) . . . . no
C29 Ce1 N13 C57 -118.59(13) . . . . no
C29 Ce1 N13 C58 38.4(2) . . . . no
C57 Ce1 N13 C58 157.0(3) . . . . no
N1 Ce1 N14 C57 -167.28(13) . . . . no
N1 Ce1 N14 C64 17.8(3) . . . . no
N2 Ce1 N14 C57 -109.49(13) . . . . no
N2 Ce1 N14 C64 75.5(2) . . . . no
N7 Ce1 N14 C57 41.9(2) . . . . no
N7 Ce1 N14 C64 -133.0(2) . . . . no
N8 Ce1 N14 C57 85.18(13) . . . . no
N8 Ce1 N14 C64 -89.8(2) . . . . no
N13 Ce1 N14 C57 -8.25(12) . . . . no
N13 Ce1 N14 C64 176.8(3) . . . . no
C1 Ce1 N14 C57 -138.37(13) . . . . no
C1 Ce1 N14 C64 46.7(3) . . . . no
C29 Ce1 N14 C57 71.89(15) . . . . no
C29 Ce1 N14 C64 -103.1(2) . . . . no
C57 Ce1 N14 C64 -175.0(3) . . . . no
N1 Ce1 C1 N2 -166.8(2) . . . . no
N2 Ce1 C1 N1 166.8(2) . . . . no
N7 Ce1 C1 N1 83.05(14) . . . . no
N7 Ce1 C1 N2 -83.76(14) . . . . no
N8 Ce1 C1 N1 19.75(17) . . . . no
N8 Ce1 C1 N2 -147.06(13) . . . . no
N13 Ce1 C1 N1 -152.05(13) . . . . no
N13 Ce1 C1 N2 41.15(16) . . . . no
N14 Ce1 C1 N1 -96.78(14) . . . . no
N14 Ce1 C1 N2 96.41(14) . . . . no
C29 Ce1 C1 N1 54.54(16) . . . . no
C29 Ce1 C1 N2 -112.27(14) . . . . no
C57 Ce1 C1 N1 -118.56(14) . . . . no
C57 Ce1 C1 N2 74.63(15) . . . . no
N1 Ce1 C29 N7 93.04(14) . . . . no
N1 Ce1 C29 N8 -91.50(14) . . . . no
N2 Ce1 C29 N7 34.57(16) . . . . no
N2 Ce1 C29 N8 -149.97(13) . . . . no
N7 Ce1 C29 N8 175.5(2) . . . . no
N8 Ce1 C29 N7 -175.5(2) . . . . no
N13 Ce1 C29 N7 -89.71(13) . . . . no
N13 Ce1 C29 N8 85.75(14) . . . . no
N14 Ce1 C29 N7 -147.18(13) . . . . no
N14 Ce1 C29 N8 28.28(16) . . . . no
C1 Ce1 C29 N7 69.41(15) . . . . no
C1 Ce1 C29 N8 -115.13(13) . . . . no
C57 Ce1 C29 N7 -117.10(13) . . . . no
C57 Ce1 C29 N8 58.35(14) . . . . no
N1 Ce1 C57 N13 -149.04(12) . . . . no
N1 Ce1 C57 N14 16.39(16) . . . . no
N2 Ce1 C57 N13 -86.64(13) . . . . no
N2 Ce1 C57 N14 78.78(14) . . . . no
N7 Ce1 C57 N13 39.44(15) . . . . no
N7 Ce1 C57 N14 -155.13(12) . . . . no
N8 Ce1 C57 N13 94.59(13) . . . . no
N8 Ce1 C57 N14 -99.99(13) . . . . no
N13 Ce1 C57 N14 165.4(2) . . . . no
N14 Ce1 C57 N13 -165.4(2) . . . . no
C1 Ce1 C57 N13 -115.82(13) . . . . no
C1 Ce1 C57 N14 49.60(15) . . . . no
C29 Ce1 C57 N13 70.49(14) . . . . no
C29 Ce1 C57 N14 -124.09(13) . . . . no
N4 P1 N3 C1 -16.3(3) . . . . no
N5 P1 N3 C1 101.3(2) . . . . no
N6 P1 N3 C1 -138.7(2) . . . . no
N3 P1 N4 C14 60.2(2) . . . . no
N3 P1 N4 C18 -82.7(2) . . . . no
N5 P1 N4 C14 -62.8(2) . . . . no
N5 P1 N4 C18 154.30(19) . . . . no
N6 P1 N4 C14 -177.41(19) . . . . no
N6 P1 N4 C18 39.7(2) . . . . no
N3 P1 N5 C19 48.8(2) . . . . no
N3 P1 N5 C23 -162.0(2) . . . . no
N4 P1 N5 C19 175.14(19) . . . . no
N4 P1 N5 C23 -35.7(2) . . . . no
N6 P1 N5 C19 -70.8(2) . . . . no
N6 P1 N5 C23 78.4(2) . . . . no
N3 P1 N6 C24 -170.17(19) . . . . no
N3 P1 N6 C28 16.7(2) . . . . no
N4 P1 N6 C24 61.9(2) . . . . no
N4 P1 N6 C28 -111.2(2) . . . . no
N5 P1 N6 C24 -48.0(2) . . . . no
N5 P1 N6 C28 138.9(2) . . . . no
N10 P2 N9 C29 -34.9(4) . . . . no
N11 P2 N9 C29 86.9(3) . . . . no
N12 P2 N9 C29 -150.7(3) . . . . no
N9 P2 N10 C42 85.71(19) . . . . no
N9 P2 N10 C46 -59.38(19) . . . . no
N11 P2 N10 C42 -39.80(19) . . . . no
N11 P2 N10 C46 175.12(16) . . . . no
N12 P2 N10 C42 -156.55(17) . . . . no
N12 P2 N10 C46 58.37(17) . . . . no
N9 P2 N11 C47 39.38(18) . . . . no
N9 P2 N11 C51 172.19(15) . . . . no
N10 P2 N11 C47 169.75(15) . . . . no
N10 P2 N11 C51 -57.43(17) . . . . no
N12 P2 N11 C47 -80.04(17) . . . . no
N12 P2 N11 C51 52.78(17) . . . . no
N9 P2 N12 C52 -27.0(2) . . . . no
N9 P2 N12 C56 172.23(17) . . . . no
N10 P2 N12 C52 -153.55(17) . . . . no
N10 P2 N12 C56 45.66(19) . . . . no
N11 P2 N12 C52 95.40(18) . . . . no
N11 P2 N12 C56 -65.40(19) . . . . no
N16 P3 N15 C57 -119.2(3) . . . . no
N17 P3 N15 C57 -0.1(3) . . . . no
N18A P3 N15 C57 111.6(3) . . . . no
N15 P3 N16 C70 -27.3(2) . . . . no
N15 P3 N16 C74 -169.38(18) . . . . no
N17 P3 N16 C70 -155.80(19) . . . . no
N17 P3 N16 C74 62.1(2) . . . . no
N18A P3 N16 C70 98.3(2) . . . . no
N18A P3 N16 C74 -43.7(3) . . . . no
N15 P3 N17 C75 67.4(2) . . . . no
N15 P3 N17 C79 -70.9(2) . . . . no
N16 P3 N17 C75 -171.0(2) . . . . no
N16 P3 N17 C79 50.7(2) . . . . no
N18A P3 N17 C75 -51.2(3) . . . . no
N18A P3 N17 C79 170.5(2) . . . . no
N15 P3 N18A C80A 37.5(5) . . . . no
N15 P3 N18A C84A -159.1(4) . . . . no
N16 P3 N18A C80A -87.4(5) . . . . no
N16 P3 N18A C84A 76.0(4) . . . . no
N17 P3 N18A C80A 162.9(5) . . . . no
N17 P3 N18A C84A -33.7(4) . . . . no
Ce1 N1 C1 N2 11.63(19) . . . . no
Ce1 N1 C1 N3 -163.7(2) . . . . no
C2 N1 C1 Ce1 -179.4(2) . . . . no
C2 N1 C1 N2 -167.7(2) . . . . no
C2 N1 C1 N3 17.0(3) . . . . no
Ce1 N1 C2 C3 61.9(3) . . . . no
Ce1 N1 C2 C7 -59.3(3) . . . . no
C1 N1 C2 C3 -119.1(2) . . . . no
C1 N1 C2 C7 119.7(2) . . . . no
Ce1 N2 C1 N1 -11.50(19) . . . . no
Ce1 N2 C1 N3 163.8(2) . . . . no
C8 N2 C1 Ce1 -156.5(2) . . . . no
C8 N2 C1 N1 -167.96(19) . . . . no
C8 N2 C1 N3 7.3(3) . . . . no
Ce1 N2 C8 C9 64.3(3) . . . . no
Ce1 N2 C8 C13 -57.6(3) . . . . no
C1 N2 C8 C9 -151.0(2) . . . . no
C1 N2 C8 C13 87.1(2) . . . . no
P1 N3 C1 N1 -97.8(3) . . . . no
P1 N3 C1 N2 87.6(3) . . . . no
P1 N4 C14 C15 155.1(2) . . . . no
C18 N4 C14 C15 -59.4(3) . . . . no
P1 N4 C18 C17 -154.57(18) . . . . no
C14 N4 C18 C17 60.2(3) . . . . no
P1 N5 C19 C20 -152.3(2) . . . . no
C23 N5 C19 C20 55.4(3) . . . . no
P1 N5 C23 C22 151.7(2) . . . . no
C19 N5 C23 C22 -57.8(3) . . . . no
P1 N6 C24 C25 126.3(2) . . . . no
C28 N6 C24 C25 -59.8(3) . . . . no
P1 N6 C28 C27 -129.8(2) . . . . no
C24 N6 C28 C27 56.6(3) . . . . no
Ce1 N7 C29 N8 -4.02(19) . . . . no
Ce1 N7 C29 N9 173.00(18) . . . . no
C30 N7 C29 Ce1 -168.2(2) . . . . no
C30 N7 C29 N8 -172.26(18) . . . . no
C30 N7 C29 N9 4.8(3) . . . . no
Ce1 N7 C30 C31 -65.0(3) . . . . no
Ce1 N7 C30 C35 56.5(3) . . . . no
C29 N7 C30 C31 95.9(2) . . . . no
C29 N7 C30 C35 -142.6(2) . . . . no
Ce1 N8 C29 N7 3.99(19) . . . . no
Ce1 N8 C29 N9 -172.8(2) . . . . no
C36 N8 C29 Ce1 -171.2(2) . . . . no
C36 N8 C29 N7 -167.17(19) . . . . no
C36 N8 C29 N9 16.1(3) . . . . no
Ce1 N8 C36 C37 75.4(3) . . . . no
Ce1 N8 C36 C41 -46.2(3) . . . . no
C29 N8 C36 C37 -118.6(2) . . . . no
C29 N8 C36 C41 119.8(2) . . . . no
P2 N9 C29 N7 136.3(3) . . . . no
P2 N9 C29 N8 -47.2(5) . . . . no
P2 N10 C42 C43 152.60(16) . . . . no
C46 N10 C42 C43 -60.5(2) . . . . no
P2 N10 C46 C45 -150.31(17) . . . . no
C42 N10 C46 C45 60.7(2) . . . . no
P2 N11 C47 C48 -166.48(16) . . . . no
C51 N11 C47 C48 57.7(2) . . . . no
P2 N11 C51 C50 166.72(15) . . . . no
C47 N11 C51 C50 -59.2(2) . . . . no
P2 N12 C52 C53 137.29(17) . . . . no
C56 N12 C52 C53 -60.1(2) . . . . no
P2 N12 C56 C55 -139.64(17) . . . . no
C52 N12 C56 C55 57.9(2) . . . . no
Ce1 N13 C57 N14 -13.07(19) . . . . no
Ce1 N13 C57 N15 161.7(2) . . . . no
C58 N13 C57 Ce1 -162.7(2) . . . . no
C58 N13 C57 N14 -175.74(18) . . . . no
C58 N13 C57 N15 -1.0(3) . . . . no
Ce1 N13 C58 C59 -46.6(3) . . . . no
Ce1 N13 C58 C63 74.8(3) . . . . no
C57 N13 C58 C59 106.1(2) . . . . no
C57 N13 C58 C63 -132.5(2) . . . . no
Ce1 N14 C57 N13 13.07(19) . . . . no
Ce1 N14 C57 N15 -161.83(19) . . . . no
C64 N14 C57 Ce1 176.6(2) . . . . no
C64 N14 C57 N13 -170.33(19) . . . . no
C64 N14 C57 N15 14.8(3) . . . . no
Ce1 N14 C64 C65 63.4(3) . . . . no
Ce1 N14 C64 C69 -58.8(3) . . . . no
C57 N14 C64 C65 -110.7(2) . . . . no
C57 N14 C64 C69 127.0(2) . . . . no
P3 N15 C57 N13 83.4(3) . . . . no
P3 N15 C57 N14 -102.4(3) . . . . no
P3 N16 C70 C71 158.6(2) . . . . no
C74 N16 C70 C71 -57.2(3) . . . . no
P3 N16 C74 C73 -158.09(19) . . . . no
C70 N16 C74 C73 57.0(3) . . . . no
P3 N17 C75 C76 161.1(2) . . . . no
C79 N17 C75 C76 -58.0(3) . . . . no
P3 N17 C79 C78 -161.28(19) . . . . no
C75 N17 C79 C78 57.9(3) . . . . no
P3 N18A C80A C81A 112.3(4) . . . . no
C84A N18A C80A C81A -53.3(7) . . . . no
P3 N18A C84A C83A -113.8(4) . . . . no
C80A N18A C84A C83A 50.1(7) . . . . no
N1 C2 C3 C4 -172.2(2) . . . . no
C7 C2 C3 C4 -52.2(3) . . . . no
N1 C2 C7 C6 175.6(2) . . . . no
C3 C2 C7 C6 54.6(3) . . . . no
C2 C3 C4 C5 52.3(3) . . . . no
C3 C4 C5 C6 -54.6(3) . . . . no
C4 C5 C6 C7 57.4(3) . . . . no
C5 C6 C7 C2 -57.3(3) . . . . no
N2 C8 C9 C10 -176.2(2) . . . . no
C13 C8 C9 C10 -54.0(3) . . . . no
N2 C8 C13 C12 175.28(19) . . . . no
C9 C8 C13 C12 55.0(3) . . . . no
C8 C9 C10 C11 54.8(3) . . . . no
C9 C10 C11 C12 -56.2(3) . . . . no
C10 C11 C12 C13 57.0(3) . . . . no
C11 C12 C13 C8 -57.1(3) . . . . no
N4 C14 C15 C16 55.9(3) . . . . no
C14 C15 C16 C17 -53.6(4) . . . . no
C15 C16 C17 C18 53.9(3) . . . . no
C16 C17 C18 N4 -56.7(3) . . . . no
N5 C19 C20 C21 -52.8(4) . . . . no
C19 C20 C21 C22 52.1(4) . . . . no
C20 C21 C22 C23 -54.4(4) . . . . no
C21 C22 C23 N5 57.7(4) . . . . no
N6 C24 C25 C26 57.2(3) . . . . no
C24 C25 C26 C27 -54.1(3) . . . . no
C25 C26 C27 C28 52.7(4) . . . . no
C26 C27 C28 N6 -53.0(4) . . . . no
N7 C30 C31 C32 176.16(19) . . . . no
C35 C30 C31 C32 54.5(3) . . . . no
N7 C30 C35 C34 -176.0(2) . . . . no
C31 C30 C35 C34 -54.3(3) . . . . no
C30 C31 C32 C33 -55.8(3) . . . . no
C31 C32 C33 C34 55.9(3) . . . . no
C32 C33 C34 C35 -56.3(3) . . . . no
C33 C34 C35 C30 55.9(3) . . . . no
N8 C36 C37 C38 -176.77(19) . . . . no
C41 C36 C37 C38 -55.8(2) . . . . no
N8 C36 C41 C40 176.17(18) . . . . no
C37 C36 C41 C40 53.9(2) . . . . no
C36 C37 C38 C39 58.0(3) . . . . no
C37 C38 C39 C40 -56.7(3) . . . . no
C38 C39 C40 C41 53.9(3) . . . . no
C39 C40 C41 C36 -53.2(3) . . . . no
N10 C42 C43 C44 56.9(2) . . . . no
C42 C43 C44 C45 -54.0(3) . . . . no
C43 C44 C45 C46 53.8(3) . . . . no
C44 C45 C46 N10 -56.8(3) . . . . no
N11 C47 C48 C49 -55.4(3) . . . . no
C47 C48 C49 C50 54.4(3) . . . . no
C48 C49 C50 C51 -56.0(3) . . . . no
C49 C50 C51 N11 58.7(2) . . . . no
N12 C52 C53 C54 58.0(2) . . . . no
C52 C53 C54 C55 -54.9(3) . . . . no
C53 C54 C55 C56 53.4(3) . . . . no
C54 C55 C56 N12 -54.4(3) . . . . no
N13 C58 C59 C60 176.67(18) . . . . no
C63 C58 C59 C60 55.1(2) . . . . no
N13 C58 C63 C62 177.90(18) . . . . no
C59 C58 C63 C62 -59.1(2) . . . . no
C58 C59 C60 C61 -53.3(3) . . . . no
C59 C60 C61 C62 53.3(3) . . . . no
C60 C61 C62 C63 -56.7(3) . . . . no
C61 C62 C63 C58 60.6(2) . . . . no
N14 C64 C65 C66 -174.5(2) . . . . no
C69 C64 C65 C66 -52.7(3) . . . . no
N14 C64 C69 C68 177.3(2) . . . . no
C65 C64 C69 C68 54.4(3) . . . . no
C64 C65 C66 C67 53.4(3) . . . . no
C65 C66 C67 C68 -54.6(3) . . . . no
C66 C67 C68 C69 57.0(3) . . . . no
C67 C68 C69 C64 -57.3(3) . . . . no
N16 C70 C71 C72 57.1(3) . . . . no
C70 C71 C72 C73 -55.7(3) . . . . no
C71 C72 C73 C74 56.0(3) . . . . no
C72 C73 C74 N16 -57.0(3) . . . . no
N17 C75 C76 C77 57.6(4) . . . . no
C75 C76 C77 C78 -55.9(3) . . . . no
C76 C77 C78 C79 55.6(3) . . . . no
C77 C78 C79 N17 -57.3(3) . . . . no
N18A C80A C81A C82A 57.3(6) . . . . no
C80A C81A C82A C83A -56.8(6) . . . . no
C81A C82A C83A C84A 53.5(6) . . . . no
C82A C83A C84A N18A -50.1(6) . . . . no
C90 C85 C86 C87 0.5(4) . . . . no
B1 C85 C86 C87 178.7(2) . . . . no
C86 C85 C90 C89 -1.9(4) . . . . no
B1 C85 C90 C89 180.0(2) . . . . no
C86 C85 B1 C91 166.5(2) . . . . no
C86 C85 B1 C97 -73.1(3) . . . . no
C86 C85 B1 C103 45.8(3) . . . . no
C90 C85 B1 C91 -15.5(3) . . . . no
C90 C85 B1 C97 104.9(2) . . . . no
C90 C85 B1 C103 -136.2(2) . . . . no
C85 C86 C87 C88 1.8(4) . . . . no
C86 C87 C88 C89 -2.7(4) . . . . no
C87 C88 C89 C90 1.4(4) . . . . no
C88 C89 C90 C85 0.9(4) . . . . no
C96 C91 C92 C93 -0.8(3) . . . . no
B1 C91 C92 C93 179.5(2) . . . . no
C92 C91 C96 C95 0.2(3) . . . . no
B1 C91 C96 C95 179.9(2) . . . . no
C92 C91 B1 C85 -49.5(3) . . . . no
C92 C91 B1 C97 -169.5(2) . . . . no
C92 C91 B1 C103 71.3(3) . . . . no
C96 C91 B1 C85 130.8(2) . . . . no
C96 C91 B1 C97 10.8(3) . . . . no
C96 C91 B1 C103 -108.4(2) . . . . no
C91 C92 C93 C94 1.1(4) . . . . no
C92 C93 C94 C95 -0.7(4) . . . . no
C93 C94 C95 C96 0.0(4) . . . . no
C94 C95 C96 C91 0.2(4) . . . . no
C102 C97 C98 C99 0.7(4) . . . . no
B1 C97 C98 C99 -177.0(2) . . . . no
C98 C97 B1 C85 -16.5(3) . . . . no
C98 C97 B1 C91 103.7(2) . . . . no
C98 C97 B1 C103 -136.3(2) . . . . no
C102 C97 B1 C85 165.9(2) . . . . no
C102 C97 B1 C91 -73.9(3) . . . . no
C102 C97 B1 C103 46.1(3) . . . . no
C98 C97 C102 C101 -1.5(4) . . . . no
B1 C97 C102 C101 176.4(2) . . . . no
C97 C98 C99 C100 0.4(4) . . . . no
C98 C99 C100 C101 -0.8(4) . . . . no
C99 C100 C101 C102 0.1(4) . . . . no
C100 C101 C102 C97 1.1(4) . . . . no
C108 C103 C104 C105 -4.4(4) . . . . no
B1 C103 C104 C105 175.4(2) . . . . no
C104 C103 C108 C107 4.0(4) . . . . no
B1 C103 C108 C107 -175.8(2) . . . . no
C104 C103 B1 C85 -72.7(3) . . . . no
C104 C103 B1 C91 166.8(2) . . . . no
C104 C103 B1 C97 46.8(3) . . . . no
C108 C103 B1 C85 107.1(2) . . . . no
C108 C103 B1 C91 -13.5(3) . . . . no
C108 C103 B1 C97 -133.5(2) . . . . no
C103 C104 C105 C106 2.0(4) . . . . no
C104 C105 C106 C107 0.9(4) . . . . no
C105 C106 C107 C108 -1.3(4) . . . . no
C106 C107 C108 C103 -1.3(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 N3 1.0000 2.4800 2.916(3) 106.00 . yes
C8 H8 N3 1.0000 2.5500 2.897(3) 100.00 . yes
C18 H18B N6 0.9900 2.5300 3.050(3) 113.00 . yes
C23 H23A N4 0.9900 2.4600 2.973(4) 112.00 . yes
C28 H28B N3 0.9900 2.5000 3.006(3) 112.00 . yes
C30 H30 N9 1.0000 2.3700 2.793(3) 105.00 . yes
C36 H36 N9 1.0000 2.5600 2.983(3) 105.00 . yes
C42 H42A N11 0.9900 2.5400 3.044(3) 111.00 . yes
C46 H46B N12 0.9900 2.5700 3.054(3) 110.00 . yes
C47 H47B N9 0.9900 2.5300 3.000(3) 109.00 . yes
C52 H52A N9 0.9900 2.4300 2.956(3) 113.00 . yes
C56 H56B N10 0.9900 2.5700 3.049(3) 110.00 . yes
C58 H58 N15 1.0000 2.4600 2.899(3) 106.00 . yes
C64 H64 N15 1.0000 2.4100 2.855(3) 106.00 . yes
C70 H70A N15 0.9900 2.4900 2.966(3) 109.00 . yes
C75 H75A N18A 0.9900 2.3700 2.876(5) 111.00 . yes
C79 H79B N16 0.9900 2.5300 3.031(4) 111.00 . yes
C80A H80A N15 0.9900 2.4900 3.016(5) 113.00 . yes
C84A H84B N17 0.9900 2.4400 2.919(5) 109.00 . yes


_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 -0.219 -0.832 -0.563 2451.7 115.0 '3 C5H12'
2 0.120 0.222 0.904 0.0 0.0 ?
3 0.133 0.037 0.040 0.0 0.0 ?
4 0.133 0.157 0.864 0.0 0.0 ?
5 0.147 0.009 0.168 0.0 0.0 ?
6 0.147 0.907 0.536 0.0 0.0 ?
7 0.147 0.917 0.544 0.0 0.0 ?
8 0.160 0.000 0.160 0.0 0.0 ?
9 0.160 0.315 0.824 0.0 0.0 ?
10 0.173 0.019 0.160 0.0 0.0 ?
11 0.173 0.889 0.440 0.0 0.0 ?
12 0.187 -0.005 0.136 0.0 0.0 ?
13 0.267 0.528 0.288 0.0 0.0 ?
14 0.280 0.528 0.296 0.0 0.0 ?
15 0.280 0.750 0.448 0.0 0.0 ?
16 0.293 0.750 0.288 0.0 0.0 ?
17 0.307 0.185 0.360 0.0 0.0 ?
18 0.333 0.000 0.064 0.0 0.0 ?
19 0.333 0.750 0.296 0.0 0.0 ?
20 0.360 0.750 0.296 0.0 0.0 ?
21 0.387 0.046 0.080 0.0 0.0 ?
22 0.387 0.759 0.272 0.0 0.0 ?
23 0.480 0.259 0.560 0.0 0.0 ?
24 0.480 0.463 0.680 0.0 0.0 ?
25 0.493 0.269 0.560 0.0 0.0 ?
26 0.493 0.278 0.568 0.0 0.0 ?
27 0.493 0.472 0.680 0.0 0.0 ?
28 0.493 0.528 0.300 0.0 0.0 ?
29 0.507 0.472 0.700 0.0 0.0 ?
30 0.507 0.528 0.320 0.0 0.0 ?
31 0.507 0.722 0.432 0.0 0.0 ?
32 0.507 0.731 0.440 0.0 0.0 ?
33 0.520 0.537 0.320 0.0 0.0 ?
34 0.520 0.741 0.440 0.0 0.0 ?
35 0.613 0.241 0.728 0.0 0.0 ?
36 0.613 0.954 0.920 0.0 0.0 ?
37 0.640 0.250 0.704 0.0 0.0 ?
38 0.667 0.000 0.936 0.0 0.0 ?
39 0.667 0.250 0.704 0.0 0.0 ?
40 0.693 0.815 0.640 0.0 0.0 ?
41 0.707 0.250 0.712 0.0 0.0 ?
42 0.720 0.250 0.552 0.0 0.0 ?
43 0.720 0.472 0.704 0.0 0.0 ?
44 0.733 0.472 0.712 0.0 0.0 ?
45 0.813 0.005 0.864 0.0 0.0 ?
46 0.827 0.111 0.560 0.0 0.0 ?
47 0.827 0.981 0.840 0.0 0.0 ?
48 0.840 0.000 0.840 0.0 0.0 ?
49 0.840 0.685 0.176 0.0 0.0 ?
50 0.853 0.083 0.456 0.0 0.0 ?
51 0.853 0.093 0.464 0.0 0.0 ?
52 0.853 0.991 0.832 0.0 0.0 ?
53 0.867 0.843 0.136 0.0 0.0 ?
54 0.867 0.963 0.960 0.0 0.0 ?
55 0.880 0.778 0.096 0.0 0.0 ?

_smtbx_masks_void_probe_radius   0.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-ce
_database_code_depnum_ccdc_archive 'CCDC 2017479'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2020-10-12 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1-Ce                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: These are either obscured by the beamstop of overloaded reflections.
We did attempt to measure these reflections with fast scans (and there 
are still a few missing).
However, the data to parameter ratio is still very good and the structure refines
well with a R1 of 4% and a maximum sinetheta over lambda value of 0.7.
;
# end Validation Reply Form


_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H155 Ce N18 P3, [+ solvents]'
_chemical_formula_sum            'C89 H168 Ce N18 P3'
_chemical_formula_weight         1723.43
_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'
Ce Ce -0.2486 2.6331 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   16.104(2)
_cell_length_b                   16.452(2)
_cell_length_c                   20.980(3)
_cell_angle_alpha                81.638(5)
_cell_angle_beta                 88.524(6)
_cell_angle_gamma                61.054(4)
_cell_volume                     4806.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.5647
_exptl_absorpt_correction_T_min  0.5079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1862
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1760
1.00 0.00 0.00 0.1430
-1.00 -1.00 0.00 0.1060
1.00 1.00 0.00 0.1860
-1.00 1.00 -1.00 0.2260
-1.00 0.00 -1.00 0.1710
1.00 0.00 1.00 0.1460
0.00 1.00 -1.00 0.2330
0.00 -1.00 1.00 0.2120
0.00 -1.00 -1.00 0.1710
0.00 1.00 1.00 0.2920
0.00 1.00 0.00 0.2930
1.00 -1.00 -1.00 0.1610
-1.00 1.00 1.00 0.2540
1.00 0.00 -1.00 0.1060
-1.00 0.00 1.00 0.1690
1.00 1.00 -1.00 0.1770
-1.00 -1.00 1.00 0.1670
1.00 -1.00 0.00 0.1980
-1.00 1.00 0.00 0.2510
1.00 1.00 1.00 0.2210
-1.00 -1.00 -1.00 0.1310
0.00 0.00 1.00 0.1810
0.00 0.00 -1.00 0.1710

# EXPERIMENTAL DATA
_exptl_crystal_recrystallization_method 
'The material was recrystallised from pentane'
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.342
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            148026
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.005
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  
; 
 Bruker D8 VENTURE diffractometer with a PHOTON-2 detector.
;
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.05
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25307
_reflns_number_total             30201
_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 v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

# REFINEMENT DATA
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00048(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1137
_refine_ls_number_reflns         30201
_refine_ls_number_restraints     1264
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.078
_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)+(0.0461P)²+3.9232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1015
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P2-N5_11 \\sim P2-N5_12 \\sim P2-N5_9 \\sim P2-N5_14
 with sigma of 0.004
 P1-N5 \\sim P1-N5_3
 with sigma of 0.002
 P1-N5_2 \\sim P1-N5_8
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C21_8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(C22_11) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of
0.004
Uanis(N5_2) = Uanis(N5_8)
Uanis(N5_12) = Uanis(N5_11)
Uanis(C20_3) = Uanis(C20)
Uanis(N5) = Uanis(N5_3)
Uanis(C19_3) = Uanis(C19)
Uanis(N5_14) = Uanis(N5_9)
Uanis(C19_2) = Uanis(C19_8)
4. Rigid body (RIGU) restrains
 C19_1, C20_1, C21_1, C22_1, C23_1, N5_1
 C19_2, C20_2, C21_2, C22_2, C23_2, N5_2
 C19_3, C20_3, C21_3, C22_3, C23_3, N5_3
 C19_4, C20_4, C21_4, C22_4, C23_4, N5_4
 C19_7, C20_7, C21_7, C22_7, C23_7, N5_7
 C19_8, C20_8, C21_8, C22_8, C23_8, N5_8
 C19_9, C20_9, C21_9, C22_9, C23_9, N5_9
 C19_10, C20_10, C21_10, C22_10, C23_10, N5_10
 C19_11, C20_11, C21_11, C22_11, C23_11, N5_11
 C19_12, C20_12, C21_12, C22_12, C23_12, N5_12
 C19_13, C20_13, C21_13, C22_13, C23_13, N5_13
 C19_14, C20_14, C21_14, C22_14, C23_14, N5_14
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 P3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, N5_1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, N5_8
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P3, N5_4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P2, N5_14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N5_12, P2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, N5_3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 P1, N5_2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{C19_2, C20_2, C21_2, C22_2, C23_2, N5_2}
{C19_3, C20_3, C21_3, C22_3, C23_3, N5_3}
{C19_4, C20_4, C21_4, C22_4, C23_4, N5_4}
{C19_7, C20_7, C21_7, C22_7, C23_7, N5_7}
{C19_8, C20_8, C21_8, C22_8, C23_8, N5_8}
{C19_9, C20_9, C21_9, C22_9, C23_9, N5_9}
{C19_10, C20_10, C21_10, C22_10, C23_10, N5_10}
{C19_11, C20_11, C21_11, C22_11, C23_11, N5_11}
{C19_12, C20_12, C21_12, C22_12, C23_12, N5_12}
{C19_13, C20_13, C21_13, C22_13, C23_13, N5_13}
{C19_14, C20_14, C21_14, C22_14, C23_14, N5_14}
as
{C19_1, C20_1, C21_1, C22_1, C23_1, N5_1} sigma for 1-2: 0.002 1-3: 0.004
6. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=1-
 FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=
 FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=1-
 FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=
 FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=1-
 FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=
 FVAR(3)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=1-
 FVAR(4)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(N5)=
 FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C30(H30), C36(H36), C58(H58), C64(H64)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,
 H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,
 H69B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
  C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.54624(2) 0.70354(2) 0.22786(2) 1.000 0.0184(1) d . . .
P1 P Uani 0.55218(4) 0.35632(3) 0.26510(2) 1.000 0.0216(1) d D . .
P2 P Uani 0.20681(4) 1.04180(4) 0.20976(3) 1.000 0.0329(1) d D . .
P3 P Uani 0.90680(3) 0.68414(4) 0.21099(2) 1.000 0.0243(1) d . . .
N1 N Uani 0.58607(12) 0.54756(11) 0.20011(8) 1.000 0.0233(4) d . . .
N5_1 N Uani 0.55218(11) 0.30860(9) 0.20063(7) 1.000 0.0253(3) d D . .
N2 N Uani 0.51786(11) 0.58122(11) 0.29452(7) 1.000 0.0217(4) d . . .
N5_2 N Uani 0.4994(3) 0.3276(3) 0.3271(2) 0.655(12) 0.0319(6) d DP A 1
N3 N Uani 0.50550(11) 0.46372(11) 0.24707(8) 1.000 0.0229(4) d . . .
N5_4 N Uani 0.87121(11) 0.79799(10) 0.19994(8) 1.000 0.0305(4) d D . .
N5 N Uani 0.6656(2) 0.2977(5) 0.2906(3) 0.507(11) 0.0278(6) d DP A 1
N5_7 N Uani 0.97720(10) 0.63942(12) 0.15209(8) 1.000 0.0317(4) d D . .
N7 N Uani 0.42801(12) 0.85471(11) 0.26406(8) 1.000 0.0250(4) d . . .
N8 N Uani 0.38780(11) 0.82066(11) 0.17391(8) 1.000 0.0262(4) d . . .
N5_10 N Uani 0.97433(11) 0.64850(10) 0.27912(8) 1.000 0.0294(4) d D . .
N9 N Uani 0.30917(12) 0.98230(11) 0.18990(9) 1.000 0.0275(5) d . . .
N5_11 N Uani 0.12769(17) 1.0769(3) 0.14860(12) 0.704(4) 0.0411(5) d DP B 2
N5_13 N Uani 0.16203(13) 0.99555(12) 0.26708(8) 1.000 0.0375(5) d D . .
N5_14 N Uani 0.1977(2) 1.13914(18) 0.2311(2) 0.643(4) 0.0445(8) d DP B 2
N13 N Uani 0.66818(12) 0.73913(12) 0.17382(8) 1.000 0.0263(5) d . . .
N14 N Uani 0.70109(11) 0.66816(12) 0.27698(7) 1.000 0.0248(4) d . . .
N15 N Uani 0.83224(12) 0.65122(13) 0.21351(8) 1.000 0.0292(5) d . . .
C1 C Uani 0.53812(13) 0.52780(12) 0.24764(8) 1.000 0.0199(4) d . . .
C19_1 C Uani 0.49323(12) 0.36594(12) 0.14234(8) 1.000 0.0277(4) d D . .
C2 C Uani 0.62514(13) 0.49046(12) 0.14932(9) 1.000 0.0220(5) d . . .
C20_1 C Uani 0.41370(13) 0.34268(13) 0.13300(11) 1.000 0.0392(6) d D . .
C3 C Uani 0.56927(14) 0.54072(14) 0.08451(9) 1.000 0.0261(5) d . . .
C21_1 C Uani 0.45492(17) 0.23890(14) 0.12897(11) 1.000 0.0464(6) d D . .
C4 C Uani 0.61413(16) 0.48461(16) 0.02952(10) 1.000 0.0325(6) d . . .
C22_1 C Uani 0.51987(18) 0.17943(15) 0.18846(12) 1.000 0.0509(7) d D . .
C5 C Uani 0.71728(18) 0.46291(18) 0.02365(11) 1.000 0.0385(7) d . . .
C23_1 C Uani 0.59429(14) 0.20775(10) 0.19904(10) 1.000 0.0356(5) d D . .
C6 C Uani 0.77445(16) 0.41130(17) 0.08711(11) 1.000 0.0371(7) d . . .
C19_2 C Uani 0.3962(3) 0.3816(3) 0.3307(2) 0.655(12) 0.0339(8) d DP A 1
C7 C Uani 0.72925(14) 0.46735(14) 0.14229(10) 1.000 0.0275(5) d . . .
C20_2 C Uani 0.3698(4) 0.3798(2) 0.4012(3) 0.655(12) 0.0468(10) d DP A 1
C8 C Uani 0.45204(13) 0.57968(13) 0.34251(9) 1.000 0.0211(5) d . . .
C21_2 C Uani 0.4095(5) 0.2795(3) 0.4353(3) 0.655(12) 0.0596(13) d DP A 1
C9 C Uani 0.34951(14) 0.64882(14) 0.31787(10) 1.000 0.0277(6) d . . .
C22_2 C Uani 0.5168(5) 0.2247(3) 0.4282(2) 0.655(12) 0.0598(13) d DP A 1
C10 C Uani 0.27808(15) 0.65508(17) 0.36899(12) 1.000 0.0357(7) d . . .
C23_2 C Uani 0.5386(4) 0.2294(3) 0.3575(2) 0.655(12) 0.0455(9) d DP A 1
C11 C Uani 0.30153(17) 0.67975(17) 0.43060(12) 1.000 0.0389(7) d . . .
C12 C Uani 0.40291(17) 0.60986(18) 0.45609(11) 1.000 0.0375(7) d . . .
C13 C Uani 0.47388(15) 0.60530(15) 0.40480(9) 1.000 0.0289(6) d . . .
C19_4 C Uani 0.86860(17) 0.85075(13) 0.13669(8) 1.000 0.0383(5) d D . .
C20_4 C Uani 0.88895(17) 0.93027(14) 0.14603(11) 1.000 0.0455(6) d D . .
C21_4 C Uani 0.81512(18) 0.99438(13) 0.18797(11) 1.000 0.0515(7) d D . .
C19 C Uani 0.7457(4) 0.2573(6) 0.2493(3) 0.507(11) 0.0285(7) d P A 1
C22_4 C Uani 0.81450(19) 0.93745(15) 0.25242(11) 1.000 0.0493(7) d D . .
C20 C Uani 0.8230(4) 0.1661(5) 0.2857(4) 0.507(11) 0.0322(8) d P A 1
C23_4 C Uani 0.79971(16) 0.85600(14) 0.24179(11) 1.000 0.0431(6) d D . .
C21 C Uani 0.8556(4) 0.1799(5) 0.3483(5) 0.507(11) 0.0492(19) d P A 1
C19_7 C Uani 0.95414(13) 0.59897(16) 0.10206(11) 1.000 0.0470(6) d D . .
C22 C Uani 0.7728(5) 0.2325(5) 0.3895(4) 0.507(11) 0.0467(12) d UP A 1
C20_7 C Uani 1.03088(15) 0.49651(17) 0.10368(16) 1.000 0.0625(9) d D . .
C23 C Uani 0.6931(4) 0.3211(4) 0.3501(3) 0.507(11) 0.0353(16) d P A 1
C21_7 C Uani 1.12764(16) 0.4899(2) 0.09461(17) 1.000 0.0750(10) d D . .
C22_7 C Uani 1.14854(13) 0.53775(15) 0.14427(13) 1.000 0.0495(7) d D . .
C23_7 C Uani 1.06885(12) 0.63713(14) 0.14396(12) 1.000 0.0415(6) d D . .
C29 C Uani 0.37280(13) 0.88724(12) 0.20947(10) 1.000 0.0232(5) d . . .
C30 C Uani 0.43831(14) 0.91824(13) 0.30057(9) 1.000 0.0253(5) d . . .
C31 C Uani 0.51539(16) 0.94094(15) 0.27358(11) 1.000 0.0315(6) d . . .
C32 C Uani 0.53605(19) 0.99969(17) 0.31413(12) 1.000 0.0405(7) d . . .
C33 C Uani 0.5624(2) 0.9515(2) 0.38378(14) 1.000 0.0562(10) d . . .
C34 C Uani 0.4848(2) 0.9319(2) 0.41157(12) 1.000 0.0528(9) d . . .
C35 C Uani 0.46511(19) 0.87177(16) 0.37093(10) 1.000 0.0360(7) d . . .
C36 C Uani 0.32775(14) 0.84099(14) 0.11701(10) 1.000 0.0280(5) d . . .
C19_10 C Uani 1.01517(15) 0.55030(12) 0.30970(9) 1.000 0.0374(5) d D . .
C37 C Uani 0.37735(17) 0.85082(17) 0.05575(11) 1.000 0.0380(7) d . . .
C20_10 C Uani 1.01430(19) 0.54504(18) 0.38317(9) 1.000 0.0514(7) d D . .
C38 C Uani 0.3198(2) 0.8655(2) -0.00578(13) 1.000 0.0497(8) d . . .
C21_10 C Uani 1.0676(2) 0.59148(18) 0.40587(11) 1.000 0.0569(8) d D . .
C39 C Uani 0.2960(2) 0.7867(2) -0.00523(14) 1.000 0.0580(10) d . . .
C22_10 C Uani 1.02605(17) 0.69204(16) 0.37035(10) 1.000 0.0484(6) d D . .
C40 C Uani 0.2446(2) 0.7784(2) 0.05464(15) 1.000 0.0555(10) d . . .
C23_10 C Uani 1.02956(17) 0.69152(16) 0.29790(9) 1.000 0.0433(6) d D . .
C41 C Uani 0.30268(17) 0.76273(16) 0.11653(12) 1.000 0.0370(7) d . . .
C19_11 C Uani 0.02563(18) 1.1315(2) 0.15804(14) 0.704(4) 0.0496(8) d DP B 2
C20_11 C Uani -0.0296(2) 1.1195(3) 0.10520(16) 0.704(4) 0.0639(10) d DP B 2
C21_11 C Uani -0.0061(2) 1.1519(3) 0.03910(15) 0.704(4) 0.0718(12) d DP B 2
C22_11 C Uani 0.1012(2) 1.1000(3) 0.03191(14) 0.704(4) 0.0625(8) d DUP B 2
C23_11 C Uani 0.1532(2) 1.1105(3) 0.08657(14) 0.704(4) 0.0471(8) d DP B 2
C19_13 C Uani 0.14564(16) 0.91865(14) 0.25519(10) 1.000 0.0422(6) d D . .
C20_13 C Uani 0.06440(17) 0.92003(19) 0.29526(11) 1.000 0.0549(7) d D . .
C21_13 C Uani 0.0844(2) 0.9143(2) 0.36640(11) 1.000 0.0609(8) d D . .
C22_13 C Uani 0.1109(2) 0.9889(2) 0.37737(12) 1.000 0.0658(9) d D . .
C23_13 C Uani 0.19034(17) 0.9844(2) 0.33510(9) 1.000 0.0527(8) d D . .
C19_14 C Uani 0.2695(2) 1.1687(2) 0.21658(15) 0.643(4) 0.0344(8) d DP B 2
C57 C Uani 0.73555(13) 0.68776(14) 0.22134(9) 1.000 0.0242(5) d . . .
C20_14 C Uani 0.2779(2) 1.2167(2) 0.27137(17) 0.643(4) 0.0466(9) d DP B 2
C58 C Uani 0.69012(14) 0.77451(14) 0.11182(9) 1.000 0.0257(5) d . . .
C21_14 C Uani 0.1825(2) 1.2998(2) 0.2808(2) 0.643(4) 0.0562(13) d DP B 2
C59 C Uani 0.68946(15) 0.72044(14) 0.05858(9) 1.000 0.0277(6) d . . .
C22_14 C Uani 0.1067(3) 1.2694(3) 0.2910(2) 0.643(4) 0.0640(13) d DP B 2
C60 C Uani 0.70706(17) 0.76140(16) -0.00730(10) 1.000 0.0332(6) d . . .
C23_14 C Uani 0.10349(19) 1.2188(2) 0.2370(2) 0.643(4) 0.0536(11) d DP B 2
C61 C Uani 0.63243(17) 0.86481(16) -0.02536(10) 1.000 0.0347(6) d . . .
C62 C Uani 0.63201(17) 0.92053(16) 0.02661(10) 1.000 0.0342(6) d . . .
C63 C Uani 0.61754(16) 0.87869(15) 0.09296(10) 1.000 0.0311(6) d . . .
C64 C Uani 0.76588(13) 0.59898(14) 0.32822(9) 1.000 0.0250(5) d . . .
C65 C Uani 0.79891(16) 0.49863(15) 0.31556(10) 1.000 0.0305(6) d . . .
C66 C Uani 0.85874(17) 0.42390(16) 0.37237(11) 1.000 0.0356(7) d . . .
C67 C Uani 0.80411(18) 0.44099(19) 0.43373(11) 1.000 0.0417(7) d . . .
C68 C Uani 0.77401(18) 0.53836(19) 0.44858(10) 1.000 0.0403(7) d . . .
C69 C Uani 0.71509(16) 0.61481(18) 0.39190(10) 1.000 0.0358(6) d . . .
N5_12 N Uani 0.1263(4) 1.0745(6) 0.1479(2) 0.296(4) 0.0411(5) d DP B 1
C19_3 C Uani 0.7465(3) 0.2639(5) 0.2653(3) 0.493(11) 0.0285(7) d DP A 2
C20_3 C Uani 0.8258(4) 0.1711(5) 0.3006(3) 0.493(11) 0.0322(8) d DP A 2
C21_3 C Uani 0.8420(3) 0.1806(5) 0.3694(3) 0.493(11) 0.0403(11) d DP A 2
C22_3 C Uani 0.7490(4) 0.2174(4) 0.4040(2) 0.493(11) 0.0460(11) d DP A 2
C23_3 C Uani 0.6725(4) 0.3079(4) 0.3660(3) 0.493(11) 0.0445(11) d DP A 2
C19_8 C Uani 0.3852(6) 0.3939(6) 0.3179(4) 0.345(12) 0.0339(8) d DP A 2
C20_8 C Uani 0.3479(6) 0.3929(5) 0.3855(4) 0.345(12) 0.0423(13) d DP A 2
C21_8 C Uani 0.3721(6) 0.2942(5) 0.4162(4) 0.345(12) 0.0383(11) d DUP A 2
C22_8 C Uani 0.4788(6) 0.2280(5) 0.4146(3) 0.345(12) 0.0415(12) d DP A 2
C23_8 C Uani 0.5112(6) 0.2330(5) 0.3463(3) 0.345(12) 0.0389(12) d DP A 2
C19_9 C Uani 0.1146(4) 1.1896(3) 0.2819(4) 0.357(4) 0.0596(16) d DP B 1
C20_9 C Uani 0.0723(3) 1.2931(3) 0.2524(4) 0.357(4) 0.063(2) d DP B 1
C21_9 C Uani 0.1474(4) 1.3238(3) 0.2511(4) 0.357(4) 0.062(2) d DP B 1
C22_9 C Uani 0.2338(4) 1.2588(3) 0.2166(3) 0.357(4) 0.0487(18) d DP B 1
C23_9 C Uani 0.2710(3) 1.1571(3) 0.2467(3) 0.357(4) 0.0438(15) d DP B 1
C19_12 C Uani 0.1542(3) 1.0894(5) 0.0819(3) 0.296(4) 0.0492(13) d DP B 1
C20_12 C Uani 0.0791(4) 1.1844(5) 0.0464(3) 0.296(4) 0.0391(16) d DP B 1
C21_12 C Uani -0.0175(3) 1.1897(5) 0.0456(3) 0.296(4) 0.0407(18) d DP B 1
C22_12 C Uani -0.0428(3) 1.1678(5) 0.1143(3) 0.296(4) 0.0436(15) d DP B 1
C23_12 C Uani 0.0352(4) 1.0743(5) 0.1478(3) 0.296(4) 0.0452(15) d DP B 1
N5_3 N Uani 0.6597(2) 0.2921(6) 0.3008(3) 0.493(11) 0.0278(6) d DP A 2
N5_8 N Uani 0.4878(6) 0.3297(6) 0.3199(4) 0.345(12) 0.0319(6) d DP A 2
N5_9 N Uani 0.1956(4) 1.1315(3) 0.2455(3) 0.357(4) 0.0445(8) d DP B 1
H32A H Uiso 0.58898 1.00861 0.29605 1.000 0.0490 c RU . .
H32B H Uiso 0.47926 1.06240 0.31254 1.000 0.0490 c RU . .
H33A H Uiso 0.62281 0.89175 0.38584 1.000 0.0670 c RU . .
H33B H Uiso 0.57184 0.99225 0.40984 1.000 0.0670 c RU . .
H13B H Uiso 0.53889 0.55787 0.42184 1.000 0.0350 c RU . .
H31A H Uiso 0.57465 0.88137 0.27122 1.000 0.0380 c RU . .
H31B H Uiso 0.49506 0.97544 0.22916 1.000 0.0380 c RU . .
H3A H Uiso 0.50345 0.55144 0.08839 1.000 0.0310 c RU . .
H2 H Uiso 0.62296 0.43049 0.16158 1.000 0.0260 c RU . .
H3B H Uiso 0.56617 0.60282 0.07419 1.000 0.0310 c RU . .
H4A H Uiso 0.57758 0.52101 -0.01148 1.000 0.0390 c RU . .
H4B H Uiso 0.61157 0.42508 0.03751 1.000 0.0390 c RU . .
H5A H Uiso 0.74592 0.42370 -0.01075 1.000 0.0460 c RU . .
H5B H Uiso 0.71940 0.52228 0.01141 1.000 0.0460 c RU . .
H6A H Uiso 0.84008 0.40105 0.08289 1.000 0.0440 c RU . .
H8 H Uiso 0.45993 0.51488 0.35158 1.000 0.0250 c RU . .
H6B H Uiso 0.77780 0.34906 0.09707 1.000 0.0440 c RU . .
H7A H Uiso 0.73230 0.52663 0.13439 1.000 0.0330 c RU . .
H7B H Uiso 0.76609 0.43068 0.18315 1.000 0.0330 c RU . .
H9A H Uiso 0.34318 0.71189 0.30449 1.000 0.0330 c RU . .
H9B H Uiso 0.33463 0.62871 0.27947 1.000 0.0330 c RU . .
H10A H Uiso 0.21342 0.70355 0.35199 1.000 0.0430 c RU . .
H10B H Uiso 0.27868 0.59407 0.37862 1.000 0.0430 c RU . .
H11A H Uiso 0.25664 0.67941 0.46364 1.000 0.0470 c RU . .
H11B H Uiso 0.29401 0.74380 0.42204 1.000 0.0470 c RU . .
H12A H Uiso 0.40886 0.54680 0.46852 1.000 0.0450 c RU . .
H12B H Uiso 0.41762 0.62907 0.49500 1.000 0.0450 c RU . .
H13A H Uiso 0.47177 0.66702 0.39531 1.000 0.0350 c RU . .
H63A H Uiso 0.55282 0.88594 0.09331 1.000 0.0370 c RU . .
H63B H Uiso 0.62210 0.91435 0.12561 1.000 0.0370 c RU . .
H65A H Uiso 0.74253 0.49211 0.30660 1.000 0.0370 c RU . .
H65B H Uiso 0.83684 0.48755 0.27672 1.000 0.0370 c RU . .
H66A H Uiso 0.87552 0.36081 0.36259 1.000 0.0430 c RU . .
H66B H Uiso 0.91844 0.42575 0.37886 1.000 0.0430 c RU . .
H67A H Uiso 0.74717 0.43385 0.42846 1.000 0.0500 c RU . .
H67B H Uiso 0.84467 0.39360 0.47023 1.000 0.0500 c RU . .
H68A H Uiso 0.83121 0.54311 0.45828 1.000 0.0480 c RU . .
H58 H Uiso 0.75473 0.76832 0.11592 1.000 0.0310 c RU . .
H68B H Uiso 0.73590 0.54888 0.48734 1.000 0.0480 c RU . .
H69A H Uiso 0.65364 0.61596 0.38644 1.000 0.0430 c RU . .
H69B H Uiso 0.70145 0.67681 0.40219 1.000 0.0430 c RU . .
H19A H Uiso 0.77039 0.30177 0.23706 0.507(11) 0.0340 c RUP A 1
H19B H Uiso 0.72477 0.24539 0.20935 0.507(11) 0.0340 c RUP A 1
H20A H Uiso 0.87784 0.13906 0.25814 0.507(11) 0.0390 c RUP A 1
H64 H Uiso 0.82263 0.60802 0.33152 1.000 0.0300 c RU . .
H20B H Uiso 0.79882 0.12079 0.29509 0.507(11) 0.0390 c RUP A 1
H21A H Uiso 0.89055 0.21554 0.33854 0.507(11) 0.0590 c RUP A 1
H21B H Uiso 0.89991 0.11779 0.37290 0.507(11) 0.0590 c RUP A 1
H22A H Uiso 0.79565 0.25032 0.42564 0.507(11) 0.0560 c RUP A 1
H22B H Uiso 0.74748 0.19054 0.40804 0.507(11) 0.0560 c RUP A 1
H23A H Uiso 0.63720 0.34900 0.37662 0.507(11) 0.0420 c RUP A 1
H23B H Uiso 0.71481 0.36790 0.33789 0.507(11) 0.0420 c RUP A 1
H19A_1 H Uiso 0.53299 0.35372 0.10439 1.000 0.0330 c RU . .
H19B_1 H Uiso 0.46545 0.43337 0.14609 1.000 0.0330 c RU . .
H20A_1 H Uiso 0.37147 0.35890 0.16959 1.000 0.0470 c RU . .
H20B_1 H Uiso 0.37530 0.38055 0.09289 1.000 0.0470 c RU . .
H21A_1 H Uiso 0.49147 0.22408 0.08968 1.000 0.0560 c RU . .
H21B_1 H Uiso 0.40274 0.22386 0.12598 1.000 0.0560 c RU . .
H22A_1 H Uiso 0.48126 0.18699 0.22688 1.000 0.0610 c RU . .
H22B_1 H Uiso 0.55160 0.11233 0.18304 1.000 0.0610 c RU . .
H23A_1 H Uiso 0.63071 0.17260 0.24030 1.000 0.0430 c RU . .
H23B_1 H Uiso 0.63918 0.19056 0.16394 1.000 0.0430 c RU . .
H19A_2 H Uiso 0.36545 0.35425 0.30733 0.655(12) 0.0410 c RUP A 1
H19B_2 H Uiso 0.37321 0.44730 0.30990 0.655(12) 0.0410 c RUP A 1
H20A_2 H Uiso 0.39546 0.41281 0.42337 0.655(12) 0.0560 c RUP A 1
H20B_2 H Uiso 0.29982 0.41338 0.40330 0.655(12) 0.0560 c RUP A 1
H21A_2 H Uiso 0.37833 0.24870 0.41647 0.655(12) 0.0720 c RUP A 1
H21B_2 H Uiso 0.39597 0.27970 0.48159 0.655(12) 0.0720 c RUP A 1
H22A_2 H Uiso 0.54863 0.25157 0.45098 0.655(12) 0.0720 c RUP A 1
H22B_2 H Uiso 0.54145 0.15830 0.44807 0.655(12) 0.0720 c RUP A 1
H23A_2 H Uiso 0.60828 0.19571 0.35327 0.655(12) 0.0550 c RUP A 1
H23B_2 H Uiso 0.51073 0.19832 0.33536 0.655(12) 0.0550 c RUP A 1
H19A_4 H Uiso 0.80531 0.87726 0.11455 1.000 0.0460 c RU . .
H19B_4 H Uiso 0.91685 0.80839 0.10962 1.000 0.0460 c RU . .
H20A_4 H Uiso 0.95317 0.90355 0.16681 1.000 0.0550 c RU . .
H20B_4 H Uiso 0.88700 0.96667 0.10360 1.000 0.0550 c RU . .
H21A_4 H Uiso 0.75156 1.02508 0.16551 1.000 0.0620 c RU . .
H21B_4 H Uiso 0.82985 1.04406 0.19581 1.000 0.0620 c RU . .
H22A_4 H Uiso 0.87562 0.91306 0.27704 1.000 0.0590 c RU . .
H22B_4 H Uiso 0.76296 0.97880 0.27814 1.000 0.0590 c RU . .
H23A_4 H Uiso 0.80443 0.81737 0.28379 1.000 0.0520 c RU . .
H23B_4 H Uiso 0.73545 0.88042 0.22175 1.000 0.0520 c RU . .
H19A_7 H Uiso 0.95022 0.63525 0.05917 1.000 0.0560 c RU . .
H19B_7 H Uiso 0.89166 0.60234 0.10947 1.000 0.0560 c RU . .
H20A_7 H Uiso 1.03166 0.45948 0.14554 1.000 0.0750 c RU . .
H20B_7 H Uiso 1.01630 0.46978 0.06899 1.000 0.0750 c RU . .
H21A_7 H Uiso 1.12926 0.52035 0.05062 1.000 0.0900 c RU . .
H21B_7 H Uiso 1.17721 0.42305 0.09923 1.000 0.0900 c RU . .
H22A_7 H Uiso 1.15705 0.50115 0.18774 1.000 0.0590 c RU . .
H22B_7 H Uiso 1.20849 0.53889 0.13454 1.000 0.0590 c RU . .
H23A_7 H Uiso 1.08143 0.66414 0.17933 1.000 0.0500 c RU . .
H23B_7 H Uiso 1.06644 0.67614 0.10266 1.000 0.0500 c RU . .
H141# H Uiso 1.08124 0.51400 0.29673 1.000 0.0450 c RU . .
H142# H Uiso 0.97781 0.52242 0.29532 1.000 0.0450 c RU . .
H143# H Uiso 0.94784 0.57699 0.39631 1.000 0.0620 c RU . .
H144# H Uiso 1.04441 0.47846 0.40372 1.000 0.0620 c RU . .
H145# H Uiso 1.13578 0.55527 0.39728 1.000 0.0680 c RU . .
H146# H Uiso 1.06224 0.59217 0.45292 1.000 0.0680 c RU . .
H147# H Uiso 0.95944 0.72967 0.38190 1.000 0.0580 c RU . .
H148# H Uiso 1.06286 0.72124 0.38347 1.000 0.0580 c RU . .
H23_10 H Uiso 1.107(2) 0.646(2) 0.2859(14) 1.000 0.0520 d U . .
H150# H Uiso 0.00693 1.19871 0.15592 0.704(4) 0.0600 c RUP B 2
H151# H Uiso 0.01095 1.10913 0.20100 0.704(4) 0.0600 c RUP B 2
H152# H Uiso -0.01299 1.05260 0.10882 0.704(4) 0.0770 c RUP B 2
H153# H Uiso -0.09868 1.15674 0.11076 0.704(4) 0.0770 c RUP B 2
H154# H Uiso -0.02940 1.22042 0.03359 0.704(4) 0.0860 c RUP B 2
H155# H Uiso -0.03836 1.13941 0.00526 0.704(4) 0.0860 c RUP B 2
H156# H Uiso 0.12295 1.03252 0.03171 0.704(4) 0.0750 c RUP B 2
H157# H Uiso 0.11629 1.12550 -0.00975 0.704(4) 0.0750 c RUP B 2
H158# H Uiso 0.22267 1.07377 0.08230 0.704(4) 0.0560 c RUP B 2
H159# H Uiso 0.13601 1.17736 0.08459 0.704(4) 0.0560 c RUP B 2
H170# H Uiso 0.20418 0.85773 0.26705 1.000 0.0510 c RU . .
H171# H Uiso 0.12933 0.92587 0.20879 1.000 0.0510 c RU . .
H172# H Uiso 0.00478 0.97861 0.28040 1.000 0.0660 c RU . .
H173# H Uiso 0.05555 0.86627 0.28868 1.000 0.0660 c RU . .
H174# H Uiso 0.13717 0.85117 0.38316 1.000 0.0730 c RU . .
H175# H Uiso 0.02741 0.92371 0.39033 1.000 0.0730 c RU . .
H176# H Uiso 0.05442 1.05196 0.36751 1.000 0.0790 c RU . .
H177# H Uiso 0.13123 0.97904 0.42325 1.000 0.0790 c RU . .
H178# H Uiso 0.20456 1.03484 0.34167 1.000 0.0630 c RU . .
H179# H Uiso 0.24852 0.92320 0.34718 1.000 0.0630 c RU . .
H180# H Uiso 0.25097 1.21281 0.17552 0.643(4) 0.0410 c RUP B 2
H181# H Uiso 0.33154 1.11330 0.21174 0.643(4) 0.0410 c RUP B 2
H182# H Uiso 0.30056 1.17110 0.31177 0.643(4) 0.0560 c RUP B 2
H183# H Uiso 0.32495 1.23844 0.26108 0.643(4) 0.0560 c RUP B 2
H184# H Uiso 0.16374 1.34896 0.24249 0.643(4) 0.0670 c RUP B 2
H185# H Uiso 0.18766 1.32680 0.31877 0.643(4) 0.0670 c RUP B 2
H186# H Uiso 0.12067 1.22722 0.33273 0.643(4) 0.0770 c RUP B 2
H187# H Uiso 0.04384 1.32538 0.29279 0.643(4) 0.0770 c RUP B 2
H188# H Uiso 0.05705 1.19601 0.24615 0.643(4) 0.0640 c RUP B 2
H189# H Uiso 0.08266 1.26288 0.19590 0.643(4) 0.0640 c RUP B 2
H34A H Uiso 0.42583 0.99207 0.41289 1.000 0.0630 c RU . .
H34B H Uiso 0.50432 0.89850 0.45633 1.000 0.0630 c RU . .
H35A H Uiso 0.52242 0.80936 0.37293 1.000 0.0430 c RU . .
H30 H Uiso 0.37642 0.97786 0.29819 1.000 0.0300 c RU . .
H35B H Uiso 0.41270 0.86217 0.38928 1.000 0.0430 c RU . .
H37A H Uiso 0.43983 0.79352 0.05638 1.000 0.0460 c RU . .
H37B H Uiso 0.38890 0.90479 0.05520 1.000 0.0460 c RU . .
H38A H Uiso 0.26035 0.92639 -0.00928 1.000 0.0600 c RU . .
H38B H Uiso 0.35686 0.86744 -0.04381 1.000 0.0600 c RU . .
H39A H Uiso 0.25543 0.79947 -0.04406 1.000 0.0700 c RU . .
H36 H Uiso 0.26781 0.90147 0.11840 1.000 0.0340 c RU . .
H39B H Uiso 0.35524 0.72669 -0.00640 1.000 0.0700 c RU . .
H40A H Uiso 0.23194 0.72514 0.05490 1.000 0.0670 c RU . .
H40B H Uiso 0.18272 0.83644 0.05364 1.000 0.0670 c RU . .
H41A H Uiso 0.26556 0.76057 0.15447 1.000 0.0440 c RU . .
H41B H Uiso 0.36182 0.70156 0.11978 1.000 0.0440 c RU . .
H59A H Uiso 0.62726 0.72221 0.05636 1.000 0.0330 c RU . .
H59B H Uiso 0.73920 0.65389 0.06940 1.000 0.0330 c RU . .
H60A H Uiso 0.70480 0.72531 -0.04045 1.000 0.0400 c RU . .
H60B H Uiso 0.77112 0.75567 -0.00618 1.000 0.0400 c RU . .
H61A H Uiso 0.64673 0.89083 -0.06713 1.000 0.0420 c RU . .
H61B H Uiso 0.56889 0.87021 -0.03025 1.000 0.0420 c RU . .
H62A H Uiso 0.58047 0.98630 0.01583 1.000 0.0410 c RU . .
H62B H Uiso 0.69310 0.92119 0.02771 1.000 0.0410 c RU . .
H19A_3 H Uiso 0.76565 0.31309 0.26213 0.493(11) 0.0340 c RUP A 2
H19B_3 H Uiso 0.73491 0.25609 0.22103 0.493(11) 0.0340 c RUP A 2
H20A_3 H Uiso 0.80838 0.12098 0.30086 0.493(11) 0.0390 c RUP A 2
H20B_3 H Uiso 0.88525 0.15285 0.27756 0.493(11) 0.0390 c RUP A 2
H21A_3 H Uiso 0.86778 0.22433 0.36913 0.493(11) 0.0490 c RUP A 2
H21B_3 H Uiso 0.88908 0.11860 0.39270 0.493(11) 0.0490 c RUP A 2
H22A_3 H Uiso 0.72777 0.16959 0.40958 0.493(11) 0.0550 c RUP A 2
H22B_3 H Uiso 0.75943 0.22887 0.44741 0.493(11) 0.0550 c RUP A 2
H23A_3 H Uiso 0.61199 0.32925 0.38807 0.493(11) 0.0530 c RUP A 2
H23B_3 H Uiso 0.69109 0.35746 0.36348 0.493(11) 0.0530 c RUP A 2
H19A_8 H Uiso 0.35217 0.37465 0.28919 0.345(12) 0.0410 c RUP A 2
H19B_8 H Uiso 0.37183 0.45844 0.30005 0.345(12) 0.0410 c RUP A 2
H20A_8 H Uiso 0.37607 0.41855 0.41283 0.345(12) 0.0510 c RUP A 2
H20B_8 H Uiso 0.27809 0.43381 0.38301 0.345(12) 0.0510 c RUP A 2
H21A_8 H Uiso 0.33669 0.27173 0.39261 0.345(12) 0.0460 c RUP A 2
H21B_8 H Uiso 0.35305 0.29458 0.46147 0.345(12) 0.0460 c RUP A 2
H22A_8 H Uiso 0.51384 0.24566 0.44287 0.345(12) 0.0500 c RUP A 2
H22B_8 H Uiso 0.49326 0.16278 0.43113 0.345(12) 0.0500 c RUP A 2
H23A_8 H Uiso 0.58074 0.19140 0.34630 0.345(12) 0.0470 c RUP A 2
H23B_8 H Uiso 0.47987 0.21069 0.31879 0.345(12) 0.0470 c RUP A 2
H19A_9 H Uiso 0.13565 1.18098 0.32744 0.357(4) 0.0720 c RUP B 1
H19B_9 H Uiso 0.06555 1.16989 0.28084 0.357(4) 0.0720 c RUP B 1
H20A_9 H Uiso 0.04678 1.30247 0.20795 0.357(4) 0.0760 c RUP B 1
H20B_9 H Uiso 0.01925 1.33218 0.27813 0.357(4) 0.0760 c RUP B 1
H21A_9 H Uiso 0.16697 1.32234 0.29576 0.357(4) 0.0740 c RUP B 1
H21B_9 H Uiso 0.12056 1.38914 0.22842 0.357(4) 0.0740 c RUP B 1
H22A_9 H Uiso 0.21584 1.26659 0.17047 0.357(4) 0.0580 c RUP B 1
H22B_9 H Uiso 0.28438 1.27602 0.21943 0.357(4) 0.0580 c RUP B 1
H23A_9 H Uiso 0.32500 1.11586 0.22256 0.357(4) 0.0520 c RUP B 1
H23B_9 H Uiso 0.29410 1.14800 0.29183 0.357(4) 0.0520 c RUP B 1
H160# H Uiso 0.16072 1.03852 0.05870 0.296(4) 0.0590 c RUP B 1
H161# H Uiso 0.21640 1.08774 0.08322 0.296(4) 0.0590 c RUP B 1
H162# H Uiso 0.07586 1.23545 0.06805 0.296(4) 0.0470 c RUP B 1
H163# H Uiso 0.09739 1.19336 0.00158 0.296(4) 0.0470 c RUP B 1
H164# H Uiso -0.01664 1.14407 0.01923 0.296(4) 0.0490 c RUP B 1
H165# H Uiso -0.06623 1.25345 0.02587 0.296(4) 0.0490 c RUP B 1
H166# H Uiso -0.05203 1.21821 0.13900 0.296(4) 0.0520 c RUP B 1
H167# H Uiso -0.10317 1.16571 0.11308 0.296(4) 0.0520 c RUP B 1
H168# H Uiso 0.01881 1.06257 0.19276 0.296(4) 0.0540 c RUP B 1
H169# H Uiso 0.04077 1.02319 0.12526 0.296(4) 0.0540 c RUP B 1


# 10. MOLECULAR GEOMETRY
_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1 2.4815(17) . . yes
Ce1 N2 2.5007(18) . . yes
Ce1 N7 2.5057(17) . . yes
Ce1 N8 2.5019(19) . . yes
Ce1 N13 2.508(2) . . yes
Ce1 N14 2.484(2) . . yes
P1 N5_1 1.6597(15) . . yes
P1 N5_2 1.671(5) . . yes
P1 N3 1.5378(17) . . yes
P1 N5 1.658(6) . . yes
P1 N5_3 1.656(7) . . yes
P1 N5_8 1.679(10) . . yes
P2 N9 1.540(2) . . yes
P2 N5_11 1.661(3) . . yes
P2 N5_13 1.663(2) . . yes
P2 N5_14 1.663(3) . . yes
P2 N5_9 1.682(5) . . yes
P2 N5_12 1.692(6) . . yes
P3 N5_4 1.6529(16) . . yes
P3 N5_7 1.6548(18) . . yes
P3 N5_10 1.6699(18) . . yes
P3 N15 1.535(2) . . yes
N1 C1 1.344(3) . . yes
N1 C2 1.449(2) . . yes
N5_1 C19_1 1.464(2) . . yes
N5_1 C23_1 1.463(2) . . yes
N2 C1 1.343(2) . . yes
N2 C8 1.450(3) . . yes
N5_2 C19_2 1.463(7) . . yes
N5_2 C23_2 1.466(6) . . yes
N3 C1 1.388(3) . . yes
N5_3 C23_3 1.467(9) . . yes
N5_3 C19_3 1.464(9) . . yes
N5_4 C23_4 1.461(3) . . yes
N5_4 C19_4 1.466(2) . . yes
N5 C23 1.495(9) . . yes
N5 C19 1.462(10) . . yes
N5_7 C19_7 1.465(3) . . yes
N5_7 C23_7 1.464(3) . . yes
N5_8 C19_8 1.466(14) . . yes
N5_8 C23_8 1.468(12) . . yes
N7 C30 1.454(3) . . yes
N7 C29 1.343(3) . . yes
N5_9 C19_9 1.467(9) . . yes
N5_9 C23_9 1.467(9) . . yes
N8 C29 1.337(3) . . yes
N8 C36 1.450(3) . . yes
N5_10 C19_10 1.465(2) . . yes
N5_10 C23_10 1.468(3) . . yes
N9 C29 1.396(2) . . yes
N5_11 C19_11 1.467(5) . . yes
N5_11 C23_11 1.467(4) . . yes
N5_12 C19_12 1.468(8) . . yes
N5_12 C23_12 1.469(11) . . yes
N5_13 C23_13 1.468(3) . . yes
N5_13 C19_13 1.467(3) . . yes
N5_14 C19_14 1.466(5) . . yes
N5_14 C23_14 1.465(4) . . yes
N13 C57 1.345(3) . . yes
N13 C58 1.453(3) . . yes
N14 C57 1.344(3) . . yes
N14 C64 1.446(3) . . yes
N15 C57 1.387(3) . . yes
C19_1 C20_1 1.528(3) . . no
C2 C7 1.538(3) . . no
C2 C3 1.536(3) . . no
C20_1 C21_1 1.518(3) . . no
C3 C4 1.525(3) . . no
C21_1 C22_1 1.527(3) . . no
C4 C5 1.527(4) . . no
C22_1 C23_1 1.512(4) . . no
C5 C6 1.523(3) . . no
C6 C7 1.529(3) . . no
C19_2 C20_2 1.529(8) . . no
C20_2 C21_2 1.517(6) . . no
C8 C13 1.529(3) . . no
C8 C9 1.531(3) . . no
C21_2 C22_2 1.529(11) . . no
C9 C10 1.529(4) . . no
C22_2 C23_2 1.515(6) . . no
C10 C11 1.518(4) . . no
C11 C12 1.524(4) . . no
C19_3 C20_3 1.531(10) . . no
C12 C13 1.532(4) . . no
C20_3 C21_3 1.517(9) . . no
C21_3 C22_3 1.527(9) . . no
C22_3 C23_3 1.517(8) . . no
C19_4 C20_4 1.533(3) . . no
C20_4 C21_4 1.517(3) . . no
C21_4 C22_4 1.532(3) . . no
C19 C20 1.514(11) . . no
C22_4 C23_4 1.517(4) . . no
C20 C21 1.513(13) . . no
C21 C22 1.522(12) . . no
C19_7 C20_7 1.529(3) . . no
C22 C23 1.533(10) . . no
C20_7 C21_7 1.518(4) . . no
C21_7 C22_7 1.527(4) . . no
C22_7 C23_7 1.512(3) . . no
C19_8 C20_8 1.527(12) . . no
C20_8 C21_8 1.517(11) . . no
C21_8 C22_8 1.528(13) . . no
C22_8 C23_8 1.517(10) . . no
C30 C31 1.534(4) . . no
C30 C35 1.528(3) . . no
C31 C32 1.528(4) . . no
C19_9 C20_9 1.529(8) . . no
C32 C33 1.521(4) . . no
C20_9 C21_9 1.518(9) . . no
C33 C34 1.518(5) . . no
C21_9 C22_9 1.529(8) . . no
C34 C35 1.539(4) . . no
C22_9 C23_9 1.516(7) . . no
C36 C41 1.526(4) . . no
C36 C37 1.526(3) . . no
C19_10 C20_10 1.531(3) . . no
C37 C38 1.529(4) . . no
C20_10 C21_10 1.520(4) . . no
C38 C39 1.518(5) . . no
C21_10 C22_10 1.528(3) . . no
C39 C40 1.512(5) . . no
C22_10 C23_10 1.521(3) . . no
C40 C41 1.536(4) . . no
C19_11 C20_11 1.531(5) . . no
C20_11 C21_11 1.518(5) . . no
C21_11 C22_11 1.528(6) . . no
C22_11 C23_11 1.514(5) . . no
C19_12 C20_12 1.529(10) . . no
C20_12 C21_12 1.516(10) . . no
C21_12 C22_12 1.528(9) . . no
C22_12 C23_12 1.516(10) . . no
C19_13 C20_13 1.529(4) . . no
C20_13 C21_13 1.515(3) . . no
C21_13 C22_13 1.528(5) . . no
C22_13 C23_13 1.516(4) . . no
C19_14 C20_14 1.529(5) . . no
C20_14 C21_14 1.516(5) . . no
C58 C59 1.529(3) . . no
C58 C63 1.532(3) . . no
C21_14 C22_14 1.527(6) . . no
C59 C60 1.529(3) . . no
C22_14 C23_14 1.516(6) . . no
C60 C61 1.529(3) . . no
C61 C62 1.521(3) . . no
C62 C63 1.525(3) . . no
C64 C69 1.536(3) . . no
C64 C65 1.533(3) . . no
C65 C66 1.532(3) . . no
C66 C67 1.522(4) . . no
C67 C68 1.511(4) . . no
C68 C69 1.538(3) . . no
C19_1 H19A_1 0.9900 . . no
C19_1 H19B_1 0.9900 . . no
C2 H2 1.0000 . . no
C20_1 H20A_1 0.9900 . . no
C20_1 H20B_1 0.9900 . . no
C3 H3A 0.9900 . . no
C3 H3B 0.9900 . . no
C21_1 H21A_1 0.9900 . . no
C21_1 H21B_1 0.9900 . . no
C4 H4A 0.9900 . . no
C4 H4B 0.9900 . . no
C22_1 H22A_1 0.9900 . . no
C22_1 H22B_1 0.9900 . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C23_1 H23A_1 0.9900 . . no
C23_1 H23B_1 0.9900 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C19_2 H19A_2 0.9900 . . no
C19_2 H19B_2 0.9900 . . no
C7 H7A 0.9900 . . no
C7 H7B 0.9900 . . no
C20_2 H20A_2 0.9900 . . no
C20_2 H20B_2 0.9900 . . no
C8 H8 1.0000 . . no
C21_2 H21A_2 0.9900 . . no
C21_2 H21B_2 0.9900 . . no
C9 H9A 0.9900 . . no
C9 H9B 0.9900 . . no
C22_2 H22A_2 0.9900 . . no
C22_2 H22B_2 0.9900 . . no
C10 H10A 0.9900 . . no
C10 H10B 0.9900 . . no
C23_2 H23A_2 0.9900 . . no
C23_2 H23B_2 0.9900 . . no
C11 H11A 0.9900 . . no
C11 H11B 0.9900 . . no
C19_3 H19A_3 0.9900 . . no
C19_3 H19B_3 0.9900 . . no
C12 H12A 0.9900 . . no
C12 H12B 0.9900 . . no
C20_3 H20A_3 0.9900 . . no
C20_3 H20B_3 0.9900 . . no
C13 H13A 0.9900 . . no
C13 H13B 0.9900 . . no
C21_3 H21A_3 0.9900 . . no
C21_3 H21B_3 0.9900 . . no
C22_3 H22A_3 0.9900 . . no
C22_3 H22B_3 0.9900 . . no
C23_3 H23B_3 0.9900 . . no
C23_3 H23A_3 0.9900 . . no
C19_4 H19A_4 0.9900 . . no
C19_4 H19B_4 0.9900 . . no
C20_4 H20A_4 0.9900 . . no
C20_4 H20B_4 0.9900 . . no
C21_4 H21B_4 0.9900 . . no
C21_4 H21A_4 0.9900 . . no
C19 H19B 0.9900 . . no
C19 H19A 0.9900 . . no
C22_4 H22A_4 0.9900 . . no
C22_4 H22B_4 0.9900 . . no
C20 H20A 0.9900 . . no
C20 H20B 0.9900 . . no
C23_4 H23B_4 0.9900 . . no
C23_4 H23A_4 0.9900 . . no
C21 H21B 0.9900 . . no
C21 H21A 0.9900 . . no
C19_7 H19A_7 0.9900 . . no
C19_7 H19B_7 0.9900 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C20_7 H20B_7 0.9900 . . no
C20_7 H20A_7 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C21_7 H21A_7 0.9900 . . no
C21_7 H21B_7 0.9900 . . no
C22_7 H22B_7 0.9900 . . no
C22_7 H22A_7 0.9900 . . no
C23_7 H23A_7 0.9900 . . no
C23_7 H23B_7 0.9900 . . no
C19_8 H19A_8 0.9900 . . no
C19_8 H19B_8 0.9900 . . no
C20_8 H20B_8 0.9900 . . no
C20_8 H20A_8 0.9900 . . no
C21_8 H21A_8 0.9900 . . no
C21_8 H21B_8 0.9900 . . no
C22_8 H22A_8 0.9900 . . no
C22_8 H22B_8 0.9900 . . no
C30 H30 1.0000 . . no
C23_8 H23A_8 0.9900 . . no
C23_8 H23B_8 0.9900 . . no
C31 H31B 0.9900 . . no
C31 H31A 0.9900 . . no
C19_9 H19B_9 0.9900 . . no
C19_9 H19A_9 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C20_9 H20A_9 0.9900 . . no
C20_9 H20B_9 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C21_9 H21A_9 0.9900 . . no
C21_9 H21B_9 0.9900 . . no
C34 H34A 0.9900 . . no
C34 H34B 0.9900 . . no
C22_9 H22A_9 0.9900 . . no
C22_9 H22B_9 0.9900 . . no
C35 H35A 0.9900 . . no
C35 H35B 0.9900 . . no
C23_9 H23A_9 0.9900 . . no
C23_9 H23B_9 0.9900 . . no
C36 H36 1.0000 . . no
C19_10 H142# 0.9900 . . no
C19_10 H141# 0.9900 . . no
C37 H37A 0.9900 . . no
C37 H37B 0.9900 . . no
C20_10 H144# 0.9900 . . no
C20_10 H143# 0.9900 . . no
C38 H38B 0.9900 . . no
C38 H38A 0.9900 . . no
C21_10 H146# 0.9900 . . no
C21_10 H145# 0.9900 . . no
C39 H39A 0.9900 . . no
C39 H39B 0.9900 . . no
C22_10 H148# 0.9900 . . no
C22_10 H147# 0.9900 . . no
C40 H40A 0.9900 . . no
C40 H40B 0.9900 . . no
C23_10 H23_10 1.15(3) . . no
C41 H41A 0.9900 . . no
C41 H41B 0.9900 . . no
C19_11 H151# 0.9900 . . no
C19_11 H150# 0.9900 . . no
C20_11 H153# 0.9900 . . no
C20_11 H152# 0.9900 . . no
C21_11 H155# 0.9900 . . no
C21_11 H154# 0.9900 . . no
C22_11 H156# 0.9900 . . no
C22_11 H157# 0.9900 . . no
C23_11 H159# 0.9900 . . no
C23_11 H158# 0.9900 . . no
C19_12 H161# 0.9900 . . no
C19_12 H160# 0.9900 . . no
C20_12 H162# 0.9900 . . no
C20_12 H163# 0.9900 . . no
C21_12 H164# 0.9900 . . no
C21_12 H165# 0.9900 . . no
C22_12 H166# 0.9900 . . no
C22_12 H167# 0.9900 . . no
C23_12 H169# 0.9900 . . no
C23_12 H168# 0.9900 . . no
C19_13 H170# 0.9900 . . no
C19_13 H171# 0.9900 . . no
C20_13 H173# 0.9900 . . no
C20_13 H172# 0.9900 . . no
C21_13 H175# 0.9900 . . no
C21_13 H174# 0.9900 . . no
C22_13 H176# 0.9900 . . no
C22_13 H177# 0.9900 . . no
C23_13 H178# 0.9900 . . no
C23_13 H179# 0.9900 . . no
C19_14 H180# 0.9900 . . no
C19_14 H181# 0.9900 . . no
C20_14 H182# 0.9900 . . no
C20_14 H183# 0.9900 . . no
C58 H58 1.0000 . . no
C21_14 H185# 0.9900 . . no
C21_14 H184# 0.9900 . . no
C59 H59B 0.9900 . . no
C59 H59A 0.9900 . . no
C22_14 H186# 0.9900 . . no
C22_14 H187# 0.9900 . . no
C60 H60B 0.9900 . . no
C60 H60A 0.9900 . . no
C23_14 H188# 0.9900 . . no
C23_14 H189# 0.9900 . . no
C61 H61B 0.9900 . . no
C61 H61A 0.9900 . . no
C62 H62B 0.9900 . . no
C62 H62A 0.9900 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . no
C64 H64 1.0000 . . no
C65 H65A 0.9900 . . no
C65 H65B 0.9900 . . no
C66 H66B 0.9900 . . no
C66 H66A 0.9900 . . no
C67 H67B 0.9900 . . no
C67 H67A 0.9900 . . no
C68 H68A 0.9900 . . no
C68 H68B 0.9900 . . no
C69 H69B 0.9900 . . no
C69 H69A 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N2 53.65(5) . . . yes
N1 Ce1 N7 149.58(7) . . . yes
N1 Ce1 N8 107.59(6) . . . yes
N1 Ce1 N13 104.09(6) . . . yes
N1 Ce1 N14 100.66(6) . . . yes
N2 Ce1 N7 104.44(6) . . . yes
N2 Ce1 N8 104.73(6) . . . yes
N2 Ce1 N13 145.50(6) . . . yes
N2 Ce1 N14 100.85(6) . . . yes
N7 Ce1 N8 53.23(6) . . . yes
N7 Ce1 N13 104.48(6) . . . yes
N7 Ce1 N14 104.59(6) . . . yes
N8 Ce1 N13 107.51(6) . . . yes
N8 Ce1 N14 149.62(6) . . . yes
N13 Ce1 N14 53.52(6) . . . yes
N5_1 P1 N5_2 113.18(17) . . . yes
N5_1 P1 N3 109.89(8) . . . yes
N5_1 P1 N5 102.5(2) . . . yes
N5_1 P1 N5_3 106.5(3) . . . yes
N5_1 P1 N5_8 107.2(3) . . . yes
N5_2 P1 N3 110.50(17) . . . yes
N3 P1 N5 118.2(2) . . . yes
N3 P1 N5_3 122.5(3) . . . yes
N3 P1 N5_8 109.2(3) . . . yes
N9 P2 N5_11 112.04(15) . . . yes
N9 P2 N5_13 119.91(10) . . . yes
N9 P2 N5_14 107.95(14) . . . yes
N5_9 P2 N9 111.6(2) . . . yes
N9 P2 N5_12 111.8(3) . . . yes
N5_11 P2 N5_13 101.88(14) . . . yes
N5_13 P2 N5_14 108.16(15) . . . yes
N5_9 P2 N5_13 97.9(2) . . . yes
N5_12 P2 N5_13 100.7(3) . . . yes
N5_4 P3 N5_7 107.22(9) . . . yes
N5_4 P3 N5_10 100.92(8) . . . yes
N5_4 P3 N15 119.20(10) . . . yes
N5_7 P3 N5_10 107.94(9) . . . yes
N5_7 P3 N15 107.56(10) . . . yes
N5_10 P3 N15 113.37(9) . . . yes
Ce1 N1 C1 95.16(11) . . . yes
Ce1 N1 C2 141.47(13) . . . yes
C1 N1 C2 122.28(17) . . . yes
P1 N5_1 C19_1 121.27(11) . . . yes
P1 N5_1 C23_1 125.12(13) . . . yes
C19_1 N5_1 C23_1 112.69(15) . . . yes
Ce1 N2 C1 94.32(11) . . . yes
Ce1 N2 C8 136.55(12) . . . yes
C1 N2 C8 119.43(18) . . . yes
P1 N5_2 C19_2 119.7(3) . . . yes
P1 N5_2 C23_2 120.3(4) . . . yes
C19_2 N5_2 C23_2 112.7(5) . . . yes
P1 N3 C1 133.47(16) . . . yes
P1 N5_3 C19_3 122.6(5) . . . yes
P1 N5_3 C23_3 117.0(5) . . . yes
C19_3 N5_3 C23_3 111.8(5) . . . yes
P3 N5_4 C19_4 122.67(13) . . . yes
P3 N5_4 C23_4 118.06(14) . . . yes
C19_4 N5_4 C23_4 112.69(15) . . . yes
C19 N5 C23 111.6(5) . . . yes
P1 N5 C19 125.0(5) . . . yes
P1 N5 C23 117.9(5) . . . yes
P3 N5_7 C19_7 123.73(16) . . . yes
P3 N5_7 C23_7 123.54(15) . . . yes
C19_7 N5_7 C23_7 112.73(17) . . . yes
C19_8 N5_8 C23_8 111.6(9) . . . yes
P1 N5_8 C19_8 118.0(6) . . . yes
P1 N5_8 C23_8 123.4(7) . . . yes
Ce1 N7 C29 94.68(11) . . . yes
C29 N7 C30 121.13(16) . . . yes
Ce1 N7 C30 132.47(15) . . . yes
P2 N5_9 C23_9 122.5(4) . . . yes
P2 N5_9 C19_9 125.8(5) . . . yes
C19_9 N5_9 C23_9 111.6(5) . . . yes
Ce1 N8 C29 95.00(13) . . . yes
C29 N8 C36 121.32(17) . . . yes
Ce1 N8 C36 142.17(13) . . . yes
P3 N5_10 C23_10 124.62(13) . . . yes
C19_10 N5_10 C23_10 111.29(17) . . . yes
P3 N5_10 C19_10 119.22(14) . . . yes
P2 N9 C29 129.21(17) . . . yes
C19_11 N5_11 C23_11 111.7(3) . . . yes
P2 N5_11 C19_11 120.6(2) . . . yes
P2 N5_11 C23_11 115.7(3) . . . yes
P2 N5_12 C23_12 129.3(4) . . . yes
P2 N5_12 C19_12 118.5(6) . . . yes
C19_12 N5_12 C23_12 111.2(5) . . . yes
C19_13 N5_13 C23_13 110.92(18) . . . yes
P2 N5_13 C19_13 119.33(14) . . . yes
P2 N5_13 C23_13 120.01(19) . . . yes
P2 N5_14 C23_14 119.6(3) . . . yes
C19_14 N5_14 C23_14 112.2(3) . . . yes
P2 N5_14 C19_14 122.5(2) . . . yes
Ce1 N13 C57 94.29(13) . . . yes
Ce1 N13 C58 142.22(15) . . . yes
C57 N13 C58 121.7(2) . . . yes
Ce1 N14 C64 134.97(14) . . . yes
C57 N14 C64 119.54(19) . . . yes
Ce1 N14 C57 95.38(13) . . . yes
P3 N15 C57 138.59(17) . . . yes
N1 C1 N2 113.62(18) . . . yes
N1 C1 N3 124.16(16) . . . yes
N2 C1 N3 122.05(18) . . . yes
N5_1 C19_1 C20_1 110.18(16) . . . yes
C3 C2 C7 109.39(17) . . . no
N1 C2 C7 108.91(17) . . . yes
N1 C2 C3 111.83(16) . . . yes
C19_1 C20_1 C21_1 110.39(19) . . . no
C2 C3 C4 112.38(17) . . . no
C20_1 C21_1 C22_1 110.24(19) . . . no
C3 C4 C5 110.9(2) . . . no
C21_1 C22_1 C23_1 111.4(2) . . . no
C4 C5 C6 110.8(2) . . . no
N5_1 C23_1 C22_1 112.04(18) . . . yes
C5 C6 C7 111.1(2) . . . no
N5_2 C19_2 C20_2 109.9(4) . . . yes
C2 C7 C6 112.26(19) . . . no
C19_2 C20_2 C21_2 110.8(4) . . . no
C9 C8 C13 109.89(17) . . . no
N2 C8 C13 109.57(19) . . . yes
N2 C8 C9 110.51(16) . . . yes
C20_2 C21_2 C22_2 110.1(6) . . . no
C8 C9 C10 112.24(18) . . . no
C21_2 C22_2 C23_2 110.1(5) . . . no
C9 C10 C11 111.3(2) . . . no
N5_2 C23_2 C22_2 110.1(4) . . . yes
C10 C11 C12 110.9(2) . . . no
N5_3 C19_3 C20_3 109.3(6) . . . yes
C11 C12 C13 110.72(19) . . . no
C19_3 C20_3 C21_3 110.6(6) . . . no
C8 C13 C12 111.7(2) . . . no
C20_3 C21_3 C22_3 110.4(5) . . . no
C21_3 C22_3 C23_3 110.8(5) . . . no
N5_3 C23_3 C22_3 109.6(5) . . . yes
N5_4 C19_4 C20_4 109.06(16) . . . yes
C19_4 C20_4 C21_4 109.5(2) . . . no
C20_4 C21_4 C22_4 109.97(17) . . . no
N5 C19 C20 108.9(6) . . . yes
C21_4 C22_4 C23_4 110.91(19) . . . no
C19 C20 C21 112.1(6) . . . no
N5_4 C23_4 C22_4 110.2(2) . . . yes
C20 C21 C22 112.1(7) . . . no
N5_7 C19_7 C20_7 109.6(2) . . . yes
C21 C22 C23 111.6(7) . . . no
C19_7 C20_7 C21_7 110.4(2) . . . no
N5 C23 C22 110.4(5) . . . yes
C20_7 C21_7 C22_7 110.7(2) . . . no
C21_7 C22_7 C23_7 111.3(2) . . . no
N5_7 C23_7 C22_7 111.14(18) . . . yes
N5_8 C19_8 C20_8 110.4(7) . . . yes
C19_8 C20_8 C21_8 111.4(7) . . . no
C20_8 C21_8 C22_8 110.1(8) . . . no
N7 C29 N8 113.71(16) . . . yes
N7 C29 N9 123.24(18) . . . yes
N8 C29 N9 122.97(19) . . . yes
C21_8 C22_8 C23_8 110.5(6) . . . no
N7 C30 C31 110.97(17) . . . yes
N7 C30 C35 108.75(17) . . . yes
C31 C30 C35 109.5(2) . . . no
N5_8 C23_8 C22_8 110.6(6) . . . yes
C30 C31 C32 113.2(2) . . . no
N5_9 C19_9 C20_9 109.9(6) . . . yes
C31 C32 C33 110.6(2) . . . no
C19_9 C20_9 C21_9 110.5(5) . . . no
C32 C33 C34 110.7(3) . . . no
C20_9 C21_9 C22_9 110.3(5) . . . no
C33 C34 C35 111.2(2) . . . no
C21_9 C22_9 C23_9 110.7(5) . . . no
C30 C35 C34 111.7(2) . . . no
N5_9 C23_9 C22_9 110.3(5) . . . yes
N8 C36 C41 109.67(18) . . . yes
C37 C36 C41 109.93(19) . . . no
N8 C36 C37 110.8(2) . . . yes
N5_10 C19_10 C20_10 109.77(16) . . . yes
C36 C37 C38 112.9(2) . . . no
C19_10 C20_10 C21_10 110.5(2) . . . no
C37 C38 C39 110.7(2) . . . no
C20_10 C21_10 C22_10 109.7(2) . . . no
C38 C39 C40 110.5(2) . . . no
C21_10 C22_10 C23_10 109.85(19) . . . no
C39 C40 C41 111.8(3) . . . no
N5_10 C23_10 C22_10 109.1(2) . . . yes
C36 C41 C40 111.2(2) . . . no
N5_11 C19_11 C20_11 108.9(3) . . . yes
C19_11 C20_11 C21_11 110.3(3) . . . no
C20_11 C21_11 C22_11 110.0(3) . . . no
C21_11 C22_11 C23_11 110.9(3) . . . no
N5_11 C23_11 C22_11 109.8(3) . . . yes
N5_12 C19_12 C20_12 109.8(6) . . . yes
C19_12 C20_12 C21_12 110.7(6) . . . no
C20_12 C21_12 C22_12 110.1(5) . . . no
C21_12 C22_12 C23_12 110.7(6) . . . no
N5_12 C23_12 C22_12 110.4(6) . . . yes
N5_13 C19_13 C20_13 109.60(18) . . . yes
C19_13 C20_13 C21_13 111.4(2) . . . no
C20_13 C21_13 C22_13 110.7(2) . . . no
C21_13 C22_13 C23_13 111.1(2) . . . no
N5_13 C23_13 C22_13 109.8(2) . . . yes
N5_14 C19_14 C20_14 109.4(3) . . . yes
N13 C57 N14 113.5(2) . . . yes
N14 C57 N15 122.06(18) . . . yes
N13 C57 N15 124.26(18) . . . yes
C19_14 C20_14 C21_14 110.4(3) . . . no
N13 C58 C59 112.22(18) . . . yes
C59 C58 C63 109.17(17) . . . no
N13 C58 C63 109.44(18) . . . yes
C20_14 C21_14 C22_14 110.5(3) . . . no
C58 C59 C60 112.04(19) . . . no
C21_14 C22_14 C23_14 111.1(3) . . . no
C59 C60 C61 110.83(19) . . . no
N5_14 C23_14 C22_14 110.0(3) . . . yes
C60 C61 C62 110.15(19) . . . no
C61 C62 C63 111.7(2) . . . no
C58 C63 C62 113.06(19) . . . no
N14 C64 C65 111.58(17) . . . yes
C65 C64 C69 110.02(18) . . . no
N14 C64 C69 108.40(18) . . . yes
C64 C65 C66 112.81(18) . . . no
C65 C66 C67 110.6(2) . . . no
C66 C67 C68 110.9(2) . . . no
C67 C68 C69 111.7(2) . . . no
C64 C69 C68 112.7(2) . . . no
N5_1 C19_1 H19A_1 110.00 . . . no
N5_1 C19_1 H19B_1 110.00 . . . no
C20_1 C19_1 H19A_1 110.00 . . . no
C20_1 C19_1 H19B_1 110.00 . . . no
H19A_1 C19_1 H19B_1 108.00 . . . no
N1 C2 H2 109.00 . . . no
C3 C2 H2 109.00 . . . no
C7 C2 H2 109.00 . . . no
C19_1 C20_1 H20A_1 110.00 . . . no
C19_1 C20_1 H20B_1 110.00 . . . no
C21_1 C20_1 H20A_1 110.00 . . . no
C21_1 C20_1 H20B_1 110.00 . . . no
H20A_1 C20_1 H20B_1 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
C20_1 C21_1 H21A_1 110.00 . . . no
C20_1 C21_1 H21B_1 110.00 . . . no
C22_1 C21_1 H21A_1 110.00 . . . no
C22_1 C21_1 H21B_1 110.00 . . . no
H21A_1 C21_1 H21B_1 108.00 . . . no
C3 C4 H4A 109.00 . . . no
C3 C4 H4B 109.00 . . . no
C5 C4 H4A 109.00 . . . no
C5 C4 H4B 109.00 . . . no
H4A C4 H4B 108.00 . . . no
C21_1 C22_1 H22A_1 109.00 . . . no
C21_1 C22_1 H22B_1 109.00 . . . no
C23_1 C22_1 H22A_1 109.00 . . . no
C23_1 C22_1 H22B_1 109.00 . . . no
H22A_1 C22_1 H22B_1 108.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
N5_1 C23_1 H23A_1 109.00 . . . no
N5_1 C23_1 H23B_1 109.00 . . . no
C22_1 C23_1 H23A_1 109.00 . . . no
C22_1 C23_1 H23B_1 109.00 . . . no
H23A_1 C23_1 H23B_1 108.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C7 C6 H6A 109.00 . . . no
C7 C6 H6B 109.00 . . . no
H6A C6 H6B 108.00 . . . no
N5_2 C19_2 H19A_2 110.00 . . . no
N5_2 C19_2 H19B_2 110.00 . . . no
C20_2 C19_2 H19A_2 110.00 . . . no
C20_2 C19_2 H19B_2 110.00 . . . no
H19A_2 C19_2 H19B_2 108.00 . . . no
C2 C7 H7A 109.00 . . . no
C2 C7 H7B 109.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
H7A C7 H7B 108.00 . . . no
C19_2 C20_2 H20A_2 109.00 . . . no
C19_2 C20_2 H20B_2 110.00 . . . no
C21_2 C20_2 H20A_2 109.00 . . . no
C21_2 C20_2 H20B_2 110.00 . . . no
H20A_2 C20_2 H20B_2 108.00 . . . no
N2 C8 H8 109.00 . . . no
C9 C8 H8 109.00 . . . no
C13 C8 H8 109.00 . . . no
C20_2 C21_2 H21A_2 110.00 . . . no
C20_2 C21_2 H21B_2 110.00 . . . no
C22_2 C21_2 H21A_2 110.00 . . . no
C22_2 C21_2 H21B_2 110.00 . . . no
H21A_2 C21_2 H21B_2 108.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C10 C9 H9A 109.00 . . . no
C10 C9 H9B 109.00 . . . no
H9A C9 H9B 108.00 . . . no
C21_2 C22_2 H22A_2 110.00 . . . no
C21_2 C22_2 H22B_2 110.00 . . . no
C23_2 C22_2 H22A_2 110.00 . . . no
C23_2 C22_2 H22B_2 110.00 . . . no
H22A_2 C22_2 H22B_2 108.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C11 C10 H10A 109.00 . . . no
C11 C10 H10B 109.00 . . . no
H10A C10 H10B 108.00 . . . no
N5_2 C23_2 H23A_2 110.00 . . . no
N5_2 C23_2 H23B_2 110.00 . . . no
C22_2 C23_2 H23A_2 110.00 . . . no
C22_2 C23_2 H23B_2 110.00 . . . no
H23A_2 C23_2 H23B_2 108.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C12 C11 H11A 109.00 . . . no
C12 C11 H11B 109.00 . . . no
H11A C11 H11B 108.00 . . . no
C20_3 C19_3 H19A_3 110.00 . . . no
N5_3 C19_3 H19A_3 110.00 . . . no
N5_3 C19_3 H19B_3 110.00 . . . no
C20_3 C19_3 H19B_3 110.00 . . . no
H19A_3 C19_3 H19B_3 108.00 . . . no
C11 C12 H12A 110.00 . . . no
C13 C12 H12A 110.00 . . . no
C13 C12 H12B 109.00 . . . no
C11 C12 H12B 109.00 . . . no
H12A C12 H12B 108.00 . . . no
C19_3 C20_3 H20A_3 110.00 . . . no
C19_3 C20_3 H20B_3 110.00 . . . no
C21_3 C20_3 H20A_3 110.00 . . . no
C21_3 C20_3 H20B_3 110.00 . . . no
H20A_3 C20_3 H20B_3 108.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C12 C13 H13A 109.00 . . . no
H13A C13 H13B 108.00 . . . no
C12 C13 H13B 109.00 . . . no
C20_3 C21_3 H21B_3 109.00 . . . no
C22_3 C21_3 H21A_3 110.00 . . . no
H21A_3 C21_3 H21B_3 108.00 . . . no
C22_3 C21_3 H21B_3 110.00 . . . no
C20_3 C21_3 H21A_3 110.00 . . . no
C21_3 C22_3 H22A_3 110.00 . . . no
C23_3 C22_3 H22B_3 109.00 . . . no
H22A_3 C22_3 H22B_3 108.00 . . . no
C21_3 C22_3 H22B_3 109.00 . . . no
C23_3 C22_3 H22A_3 109.00 . . . no
N5_3 C23_3 H23A_3 110.00 . . . no
C22_3 C23_3 H23B_3 110.00 . . . no
N5_3 C23_3 H23B_3 110.00 . . . no
C22_3 C23_3 H23A_3 110.00 . . . no
H23A_3 C23_3 H23B_3 108.00 . . . no
N5_4 C19_4 H19A_4 110.00 . . . no
N5_4 C19_4 H19B_4 110.00 . . . no
C20_4 C19_4 H19B_4 110.00 . . . no
H19A_4 C19_4 H19B_4 108.00 . . . no
C20_4 C19_4 H19A_4 110.00 . . . no
C21_4 C20_4 H20A_4 110.00 . . . no
C21_4 C20_4 H20B_4 110.00 . . . no
H20A_4 C20_4 H20B_4 108.00 . . . no
C19_4 C20_4 H20A_4 110.00 . . . no
C19_4 C20_4 H20B_4 110.00 . . . no
C22_4 C21_4 H21A_4 110.00 . . . no
C20_4 C21_4 H21A_4 110.00 . . . no
C20_4 C21_4 H21B_4 110.00 . . . no
H21A_4 C21_4 H21B_4 108.00 . . . no
C22_4 C21_4 H21B_4 110.00 . . . no
N5 C19 H19A 110.00 . . . no
N5 C19 H19B 110.00 . . . no
C20 C19 H19B 110.00 . . . no
H19A C19 H19B 108.00 . . . no
C20 C19 H19A 110.00 . . . no
C23_4 C22_4 H22B_4 109.00 . . . no
H22A_4 C22_4 H22B_4 108.00 . . . no
C23_4 C22_4 H22A_4 109.00 . . . no
C21_4 C22_4 H22A_4 109.00 . . . no
C21_4 C22_4 H22B_4 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C21 C20 H20A 109.00 . . . no
C21 C20 H20B 109.00 . . . no
H20A C20 H20B 108.00 . . . no
H23A_4 C23_4 H23B_4 108.00 . . . no
N5_4 C23_4 H23B_4 110.00 . . . no
N5_4 C23_4 H23A_4 110.00 . . . no
C22_4 C23_4 H23A_4 110.00 . . . no
C22_4 C23_4 H23B_4 110.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21A 109.00 . . . no
H21A C21 H21B 108.00 . . . no
C22 C21 H21A 109.00 . . . no
C22 C21 H21B 109.00 . . . no
C20_7 C19_7 H19B_7 110.00 . . . no
N5_7 C19_7 H19A_7 110.00 . . . no
N5_7 C19_7 H19B_7 110.00 . . . no
C20_7 C19_7 H19A_7 110.00 . . . no
H19A_7 C19_7 H19B_7 108.00 . . . no
H22A C22 H22B 108.00 . . . no
C21 C22 H22B 109.00 . . . no
C21 C22 H22A 109.00 . . . no
C23 C22 H22A 109.00 . . . no
C23 C22 H22B 109.00 . . . no
C21_7 C20_7 H20B_7 110.00 . . . no
H20A_7 C20_7 H20B_7 108.00 . . . no
C19_7 C20_7 H20A_7 110.00 . . . no
C21_7 C20_7 H20A_7 110.00 . . . no
C19_7 C20_7 H20B_7 110.00 . . . no
C22 C23 H23B 110.00 . . . no
H23A C23 H23B 108.00 . . . no
C22 C23 H23A 110.00 . . . no
N5 C23 H23B 110.00 . . . no
N5 C23 H23A 110.00 . . . no
C20_7 C21_7 H21A_7 110.00 . . . no
C20_7 C21_7 H21B_7 110.00 . . . no
C22_7 C21_7 H21A_7 109.00 . . . no
H21A_7 C21_7 H21B_7 108.00 . . . no
C22_7 C21_7 H21B_7 109.00 . . . no
C21_7 C22_7 H22A_7 109.00 . . . no
C21_7 C22_7 H22B_7 109.00 . . . no
C23_7 C22_7 H22B_7 109.00 . . . no
H22A_7 C22_7 H22B_7 108.00 . . . no
C23_7 C22_7 H22A_7 109.00 . . . no
C22_7 C23_7 H23A_7 109.00 . . . no
C22_7 C23_7 H23B_7 109.00 . . . no
H23A_7 C23_7 H23B_7 108.00 . . . no
N5_7 C23_7 H23A_7 109.00 . . . no
N5_7 C23_7 H23B_7 109.00 . . . no
N5_8 C19_8 H19A_8 110.00 . . . no
C20_8 C19_8 H19B_8 110.00 . . . no
H19A_8 C19_8 H19B_8 108.00 . . . no
N5_8 C19_8 H19B_8 110.00 . . . no
C20_8 C19_8 H19A_8 110.00 . . . no
C19_8 C20_8 H20A_8 109.00 . . . no
H20A_8 C20_8 H20B_8 108.00 . . . no
C19_8 C20_8 H20B_8 109.00 . . . no
C21_8 C20_8 H20A_8 109.00 . . . no
C21_8 C20_8 H20B_8 109.00 . . . no
C20_8 C21_8 H21A_8 110.00 . . . no
C20_8 C21_8 H21B_8 110.00 . . . no
C22_8 C21_8 H21A_8 110.00 . . . no
C22_8 C21_8 H21B_8 110.00 . . . no
H21A_8 C21_8 H21B_8 108.00 . . . no
H22A_8 C22_8 H22B_8 108.00 . . . no
C21_8 C22_8 H22A_8 110.00 . . . no
C23_8 C22_8 H22B_8 110.00 . . . no
C23_8 C22_8 H22A_8 110.00 . . . no
C21_8 C22_8 H22B_8 110.00 . . . no
N7 C30 H30 109.00 . . . no
C35 C30 H30 109.00 . . . no
C31 C30 H30 109.00 . . . no
H23A_8 C23_8 H23B_8 108.00 . . . no
N5_8 C23_8 H23A_8 109.00 . . . no
C22_8 C23_8 H23B_8 110.00 . . . no
C22_8 C23_8 H23A_8 109.00 . . . no
N5_8 C23_8 H23B_8 110.00 . . . no
H31A C31 H31B 108.00 . . . no
C30 C31 H31A 109.00 . . . no
C32 C31 H31B 109.00 . . . no
C32 C31 H31A 109.00 . . . no
C30 C31 H31B 109.00 . . . no
C20_9 C19_9 H19B_9 110.00 . . . no
C20_9 C19_9 H19A_9 110.00 . . . no
N5_9 C19_9 H19B_9 110.00 . . . no
H19A_9 C19_9 H19B_9 108.00 . . . no
N5_9 C19_9 H19A_9 110.00 . . . no
C33 C32 H32B 110.00 . . . no
C33 C32 H32A 110.00 . . . no
H32A C32 H32B 108.00 . . . no
C31 C32 H32A 110.00 . . . no
C31 C32 H32B 110.00 . . . no
C21_9 C20_9 H20B_9 109.00 . . . no
C21_9 C20_9 H20A_9 110.00 . . . no
H20A_9 C20_9 H20B_9 108.00 . . . no
C19_9 C20_9 H20A_9 110.00 . . . no
C19_9 C20_9 H20B_9 110.00 . . . no
H33A C33 H33B 108.00 . . . no
C32 C33 H33A 110.00 . . . no
C34 C33 H33B 109.00 . . . no
C34 C33 H33A 110.00 . . . no
C32 C33 H33B 109.00 . . . no
H21A_9 C21_9 H21B_9 108.00 . . . no
C20_9 C21_9 H21A_9 110.00 . . . no
C20_9 C21_9 H21B_9 110.00 . . . no
C22_9 C21_9 H21A_9 110.00 . . . no
C22_9 C21_9 H21B_9 110.00 . . . no
C35 C34 H34A 109.00 . . . no
C35 C34 H34B 109.00 . . . no
H34A C34 H34B 108.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C23_9 C22_9 H22B_9 109.00 . . . no
C23_9 C22_9 H22A_9 109.00 . . . no
H22A_9 C22_9 H22B_9 108.00 . . . no
C21_9 C22_9 H22A_9 109.00 . . . no
C21_9 C22_9 H22B_9 109.00 . . . no
H35A C35 H35B 108.00 . . . no
C30 C35 H35A 109.00 . . . no
C34 C35 H35B 109.00 . . . no
C34 C35 H35A 109.00 . . . no
C30 C35 H35B 109.00 . . . no
H23A_9 C23_9 H23B_9 108.00 . . . no
C22_9 C23_9 H23B_9 110.00 . . . no
C22_9 C23_9 H23A_9 110.00 . . . no
N5_9 C23_9 H23B_9 110.00 . . . no
N5_9 C23_9 H23A_9 110.00 . . . no
C37 C36 H36 109.00 . . . no
N8 C36 H36 109.00 . . . no
C41 C36 H36 109.00 . . . no
C20_10 C19_10 H141# 110.00 . . . no
C20_10 C19_10 H142# 110.00 . . . no
H141# C19_10 H142# 108.00 . . . no
N5_10 C19_10 H142# 110.00 . . . no
N5_10 C19_10 H141# 110.00 . . . no
H37A C37 H37B 108.00 . . . no
C36 C37 H37B 109.00 . . . no
C38 C37 H37A 109.00 . . . no
C36 C37 H37A 109.00 . . . no
C38 C37 H37B 109.00 . . . no
C19_10 C20_10 H143# 110.00 . . . no
C19_10 C20_10 H144# 110.00 . . . no
C21_10 C20_10 H143# 110.00 . . . no
C21_10 C20_10 H144# 110.00 . . . no
H143# C20_10 H144# 108.00 . . . no
C39 C38 H38A 110.00 . . . no
C39 C38 H38B 109.00 . . . no
H38A C38 H38B 108.00 . . . no
C37 C38 H38A 110.00 . . . no
C37 C38 H38B 109.00 . . . no
C22_10 C21_10 H146# 110.00 . . . no
H145# C21_10 H146# 108.00 . . . no
C20_10 C21_10 H146# 110.00 . . . no
C22_10 C21_10 H145# 110.00 . . . no
C20_10 C21_10 H145# 110.00 . . . no
C38 C39 H39A 109.00 . . . no
C38 C39 H39B 110.00 . . . no
H39A C39 H39B 108.00 . . . no
C40 C39 H39A 110.00 . . . no
C40 C39 H39B 110.00 . . . no
C23_10 C22_10 H147# 110.00 . . . no
C23_10 C22_10 H148# 110.00 . . . no
H147# C22_10 H148# 108.00 . . . no
C21_10 C22_10 H147# 110.00 . . . no
C21_10 C22_10 H148# 110.00 . . . no
C39 C40 H40A 109.00 . . . no
C39 C40 H40B 109.00 . . . no
C41 C40 H40A 109.00 . . . no
C41 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
C22_10 C23_10 H23_10 108.4(15) . . . no
N5_10 C23_10 H23_10 108.1(16) . . . no
C36 C41 H41A 109.00 . . . no
C36 C41 H41B 109.00 . . . no
C40 C41 H41A 109.00 . . . no
C40 C41 H41B 109.00 . . . no
H41A C41 H41B 108.00 . . . no
C20_11 C19_11 H150# 110.00 . . . no
C20_11 C19_11 H151# 110.00 . . . no
N5_11 C19_11 H151# 110.00 . . . no
N5_11 C19_11 H150# 110.00 . . . no
H150# C19_11 H151# 108.00 . . . no
C19_11 C20_11 H153# 110.00 . . . no
C21_11 C20_11 H152# 110.00 . . . no
C19_11 C20_11 H152# 110.00 . . . no
H152# C20_11 H153# 108.00 . . . no
C21_11 C20_11 H153# 110.00 . . . no
C20_11 C21_11 H154# 110.00 . . . no
H154# C21_11 H155# 108.00 . . . no
C22_11 C21_11 H155# 110.00 . . . no
C20_11 C21_11 H155# 110.00 . . . no
C22_11 C21_11 H154# 110.00 . . . no
C23_11 C22_11 H156# 109.00 . . . no
C21_11 C22_11 H157# 109.00 . . . no
C23_11 C22_11 H157# 109.00 . . . no
H156# C22_11 H157# 108.00 . . . no
C21_11 C22_11 H156# 109.00 . . . no
N5_11 C23_11 H158# 110.00 . . . no
H158# C23_11 H159# 108.00 . . . no
N5_11 C23_11 H159# 110.00 . . . no
C22_11 C23_11 H158# 110.00 . . . no
C22_11 C23_11 H159# 110.00 . . . no
N5_12 C19_12 H161# 110.00 . . . no
C20_12 C19_12 H160# 110.00 . . . no
C20_12 C19_12 H161# 110.00 . . . no
N5_12 C19_12 H160# 110.00 . . . no
H160# C19_12 H161# 108.00 . . . no
H162# C20_12 H163# 108.00 . . . no
C19_12 C20_12 H162# 109.00 . . . no
C19_12 C20_12 H163# 109.00 . . . no
C21_12 C20_12 H163# 110.00 . . . no
C21_12 C20_12 H162# 110.00 . . . no
C22_12 C21_12 H164# 110.00 . . . no
C22_12 C21_12 H165# 110.00 . . . no
C20_12 C21_12 H165# 110.00 . . . no
C20_12 C21_12 H164# 110.00 . . . no
H164# C21_12 H165# 108.00 . . . no
C21_12 C22_12 H167# 110.00 . . . no
C21_12 C22_12 H166# 110.00 . . . no
H166# C22_12 H167# 108.00 . . . no
C23_12 C22_12 H166# 109.00 . . . no
C23_12 C22_12 H167# 109.00 . . . no
N5_12 C23_12 H168# 110.00 . . . no
N5_12 C23_12 H169# 110.00 . . . no
C22_12 C23_12 H168# 110.00 . . . no
C22_12 C23_12 H169# 110.00 . . . no
H168# C23_12 H169# 108.00 . . . no
N5_13 C19_13 H171# 110.00 . . . no
C20_13 C19_13 H170# 110.00 . . . no
N5_13 C19_13 H170# 110.00 . . . no
C20_13 C19_13 H171# 110.00 . . . no
H170# C19_13 H171# 108.00 . . . no
H172# C20_13 H173# 108.00 . . . no
C21_13 C20_13 H172# 109.00 . . . no
C21_13 C20_13 H173# 109.00 . . . no
C19_13 C20_13 H172# 109.00 . . . no
C19_13 C20_13 H173# 109.00 . . . no
H174# C21_13 H175# 108.00 . . . no
C22_13 C21_13 H175# 109.00 . . . no
C20_13 C21_13 H174# 110.00 . . . no
C20_13 C21_13 H175# 110.00 . . . no
C22_13 C21_13 H174# 109.00 . . . no
C23_13 C22_13 H176# 109.00 . . . no
C23_13 C22_13 H177# 109.00 . . . no
H176# C22_13 H177# 108.00 . . . no
C21_13 C22_13 H177# 109.00 . . . no
C21_13 C22_13 H176# 109.00 . . . no
N5_13 C23_13 H179# 110.00 . . . no
C22_13 C23_13 H178# 110.00 . . . no
N5_13 C23_13 H178# 110.00 . . . no
H178# C23_13 H179# 108.00 . . . no
C22_13 C23_13 H179# 110.00 . . . no
N5_14 C19_14 H181# 110.00 . . . no
N5_14 C19_14 H180# 110.00 . . . no
C20_14 C19_14 H180# 110.00 . . . no
C20_14 C19_14 H181# 110.00 . . . no
H180# C19_14 H181# 108.00 . . . no
C21_14 C20_14 H182# 110.00 . . . no
C21_14 C20_14 H183# 110.00 . . . no
H182# C20_14 H183# 108.00 . . . no
C19_14 C20_14 H182# 110.00 . . . no
C19_14 C20_14 H183# 110.00 . . . no
C59 C58 H58 109.00 . . . no
C63 C58 H58 109.00 . . . no
N13 C58 H58 109.00 . . . no
C22_14 C21_14 H184# 110.00 . . . no
C22_14 C21_14 H185# 109.00 . . . no
C20_14 C21_14 H184# 110.00 . . . no
C20_14 C21_14 H185# 110.00 . . . no
H184# C21_14 H185# 108.00 . . . no
C60 C59 H59B 109.00 . . . no
H59A C59 H59B 108.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C60 C59 H59A 109.00 . . . no
C21_14 C22_14 H187# 109.00 . . . no
C23_14 C22_14 H186# 109.00 . . . no
C21_14 C22_14 H186# 109.00 . . . no
C23_14 C22_14 H187# 109.00 . . . no
H186# C22_14 H187# 108.00 . . . no
H60A C60 H60B 108.00 . . . no
C61 C60 H60A 109.00 . . . no
C61 C60 H60B 109.00 . . . no
C59 C60 H60A 109.00 . . . no
C59 C60 H60B 109.00 . . . no
H188# C23_14 H189# 108.00 . . . no
N5_14 C23_14 H188# 110.00 . . . no
N5_14 C23_14 H189# 110.00 . . . no
C22_14 C23_14 H188# 110.00 . . . no
C22_14 C23_14 H189# 110.00 . . . no
C60 C61 H61B 110.00 . . . no
C62 C61 H61A 110.00 . . . no
C60 C61 H61A 110.00 . . . no
C62 C61 H61B 110.00 . . . no
H61A C61 H61B 108.00 . . . no
H62A C62 H62B 108.00 . . . no
C63 C62 H62A 109.00 . . . no
C63 C62 H62B 109.00 . . . no
C61 C62 H62A 109.00 . . . no
C61 C62 H62B 109.00 . . . no
H63A C63 H63B 108.00 . . . no
C62 C63 H63B 109.00 . . . no
C58 C63 H63A 109.00 . . . no
C58 C63 H63B 109.00 . . . no
C62 C63 H63A 109.00 . . . no
N14 C64 H64 109.00 . . . no
C65 C64 H64 109.00 . . . no
C69 C64 H64 109.00 . . . no
C66 C65 H65A 109.00 . . . no
C64 C65 H65B 109.00 . . . no
C64 C65 H65A 109.00 . . . no
C66 C65 H65B 109.00 . . . no
H65A C65 H65B 108.00 . . . no
H66A C66 H66B 108.00 . . . no
C65 C66 H66A 110.00 . . . no
C65 C66 H66B 110.00 . . . no
C67 C66 H66A 110.00 . . . no
C67 C66 H66B 110.00 . . . no
C66 C67 H67B 109.00 . . . no
C68 C67 H67A 109.00 . . . no
C66 C67 H67A 109.00 . . . no
H67A C67 H67B 108.00 . . . no
C68 C67 H67B 109.00 . . . no
C69 C68 H68A 109.00 . . . no
C67 C68 H68B 109.00 . . . no
C67 C68 H68A 109.00 . . . no
C69 C68 H68B 109.00 . . . no
H68A C68 H68B 108.00 . . . no
H69A C69 H69B 108.00 . . . no
C64 C69 H69A 109.00 . . . no
C64 C69 H69B 109.00 . . . no
C68 C69 H69A 109.00 . . . no
C68 C69 H69B 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ce1 N1 C1 10.61(11) . . . . no
N2 Ce1 N1 C2 177.6(3) . . . . no
N7 Ce1 N1 C1 -39.45(18) . . . . no
N7 Ce1 N1 C2 127.5(2) . . . . no
N8 Ce1 N1 C1 -85.01(13) . . . . no
N8 Ce1 N1 C2 81.9(2) . . . . no
N13 Ce1 N1 C1 161.11(12) . . . . no
N13 Ce1 N1 C2 -32.0(2) . . . . no
N14 Ce1 N1 C1 106.31(13) . . . . no
N14 Ce1 N1 C2 -86.8(2) . . . . no
N1 Ce1 N2 C1 -10.60(12) . . . . no
N1 Ce1 N2 C8 -153.4(2) . . . . no
N7 Ce1 N2 C1 145.76(13) . . . . no
N7 Ce1 N2 C8 3.0(2) . . . . no
N8 Ce1 N2 C1 90.61(13) . . . . no
N8 Ce1 N2 C8 -52.17(19) . . . . no
N13 Ce1 N2 C1 -68.10(17) . . . . no
N13 Ce1 N2 C8 149.12(17) . . . . no
N14 Ce1 N2 C1 -105.93(13) . . . . no
N14 Ce1 N2 C8 111.29(19) . . . . no
N1 Ce1 N7 C29 -68.94(18) . . . . no
N1 Ce1 N7 C30 149.97(16) . . . . no
N2 Ce1 N7 C29 -108.56(13) . . . . no
N2 Ce1 N7 C30 110.35(17) . . . . no
N8 Ce1 N7 C29 -10.77(12) . . . . no
N8 Ce1 N7 C30 -151.9(2) . . . . no
N13 Ce1 N7 C29 90.47(14) . . . . no
N13 Ce1 N7 C30 -50.63(18) . . . . no
N14 Ce1 N7 C29 145.91(13) . . . . no
N14 Ce1 N7 C30 4.81(18) . . . . no
N1 Ce1 N8 C29 164.00(13) . . . . no
N1 Ce1 N8 C36 -31.6(2) . . . . no
N2 Ce1 N8 C29 108.03(13) . . . . no
N2 Ce1 N8 C36 -87.5(2) . . . . no
N7 Ce1 N8 C29 10.82(12) . . . . no
N7 Ce1 N8 C36 175.3(3) . . . . no
N13 Ce1 N8 C29 -84.43(13) . . . . no
N13 Ce1 N8 C36 80.0(2) . . . . no
N14 Ce1 N8 C29 -38.42(19) . . . . no
N14 Ce1 N8 C36 126.0(2) . . . . no
N1 Ce1 N13 C57 -82.26(12) . . . . no
N1 Ce1 N13 C58 81.0(2) . . . . no
N2 Ce1 N13 C57 -37.80(17) . . . . no
N2 Ce1 N13 C58 125.5(2) . . . . no
N7 Ce1 N13 C57 108.33(12) . . . . no
N7 Ce1 N13 C58 -88.4(2) . . . . no
N8 Ce1 N13 C57 163.80(12) . . . . no
N8 Ce1 N13 C58 -32.9(2) . . . . no
N14 Ce1 N13 C57 10.70(11) . . . . no
N14 Ce1 N13 C58 174.0(2) . . . . no
N1 Ce1 N14 C57 88.99(13) . . . . no
N1 Ce1 N14 C64 -53.58(18) . . . . no
N2 Ce1 N14 C57 143.68(12) . . . . no
N2 Ce1 N14 C64 1.10(18) . . . . no
N7 Ce1 N14 C57 -108.13(12) . . . . no
N7 Ce1 N14 C64 109.30(17) . . . . no
N8 Ce1 N14 C57 -69.30(17) . . . . no
N8 Ce1 N14 C64 148.12(16) . . . . no
N13 Ce1 N14 C57 -10.73(11) . . . . no
N13 Ce1 N14 C64 -153.3(2) . . . . no
N5_2 P1 N5_1 C19_1 109.6(2) . . . . no
N3 P1 N5_1 C19_1 -14.5(2) . . . . no
N5 P1 N5_1 C19_1 -141.0(3) . . . . no
N5_2 P1 N5_1 C23_1 -58.6(3) . . . . no
N3 P1 N5_1 C23_1 177.33(18) . . . . no
N5 P1 N5_1 C23_1 50.8(3) . . . . no
N5_1 P1 N5_2 C19_2 -84.7(4) . . . . no
N3 P1 N5_2 C19_2 39.1(4) . . . . no
N5 P1 N5_2 C19_2 165.8(4) . . . . no
N5_1 P1 N5_2 C23_2 63.2(5) . . . . no
N3 P1 N5_2 C23_2 -173.1(4) . . . . no
N5 P1 N5_2 C23_2 -46.4(5) . . . . no
N5_1 P1 N3 C1 -117.71(19) . . . . no
N5_2 P1 N3 C1 116.7(3) . . . . no
N5 P1 N3 C1 -0.6(3) . . . . no
N5_2 P1 N5 C19 146.9(6) . . . . no
N3 P1 N5 C19 -91.6(7) . . . . no
N5_1 P1 N5 C23 -179.0(4) . . . . no
N5_2 P1 N5 C23 -61.5(5) . . . . no
N3 P1 N5 C23 60.1(5) . . . . no
N5_1 P1 N5 C19 29.4(7) . . . . no
N9 P2 N5_13 C23_13 76.3(2) . . . . no
N5_13 P2 N5_11 C23_11 -172.2(3) . . . . no
N5_14 P2 N5_11 C23_11 74.7(4) . . . . no
N9 P2 N5_13 C19_13 -66.6(2) . . . . no
N5_11 P2 N5_13 C19_13 57.7(2) . . . . no
N5_14 P2 N5_13 C19_13 169.2(2) . . . . no
N5_11 P2 N5_14 C23_14 44.8(4) . . . . no
N5_13 P2 N5_14 C23_14 -63.8(3) . . . . no
N5_14 P2 N5_11 C19_11 -64.8(3) . . . . no
N9 P2 N5_11 C23_11 -42.8(4) . . . . no
N5_14 P2 N5_13 C23_13 -47.9(2) . . . . no
N5_11 P2 N9 C29 -113.2(2) . . . . no
N5_13 P2 N9 C29 6.1(2) . . . . no
N5_14 P2 N9 C29 130.4(2) . . . . no
N9 P2 N5_11 C19_11 177.7(3) . . . . no
N5_13 P2 N5_11 C19_11 48.3(3) . . . . no
N5_11 P2 N5_13 C23_13 -159.4(2) . . . . no
N5_11 P2 N5_14 C19_14 -106.5(3) . . . . no
N5_13 P2 N5_14 C19_14 144.8(3) . . . . no
N9 P2 N5_14 C19_14 13.7(4) . . . . no
N9 P2 N5_14 C23_14 165.1(3) . . . . no
N5_10 P3 N5_7 C23_7 -43.04(18) . . . . no
N15 P3 N5_7 C23_7 -165.72(16) . . . . no
N15 P3 N5_7 C19_7 15.08(19) . . . . no
N5_4 P3 N5_7 C23_7 64.95(18) . . . . no
N5_7 P3 N5_4 C19_4 24.1(2) . . . . no
N5_4 P3 N5_10 C19_10 175.19(16) . . . . no
N5_7 P3 N5_10 C19_10 -72.51(18) . . . . no
N15 P3 N5_10 C19_10 46.53(19) . . . . no
N5_4 P3 N5_10 C23_10 -31.72(19) . . . . no
N15 P3 N5_4 C23_4 51.16(19) . . . . no
N5_7 P3 N5_10 C23_10 80.58(18) . . . . no
N15 P3 N5_10 C23_10 -160.38(17) . . . . no
N5_10 P3 N5_4 C19_4 136.91(19) . . . . no
N15 P3 N5_4 C19_4 -98.3(2) . . . . no
N5_7 P3 N5_4 C23_4 173.51(16) . . . . no
N5_10 P3 N5_4 C23_4 -73.64(18) . . . . no
N5_4 P3 N5_7 C19_7 -114.26(17) . . . . no
N5_10 P3 N5_7 C19_7 137.75(17) . . . . no
N5_4 P3 N15 C57 -16.0(3) . . . . no
N5_7 P3 N15 C57 -138.2(2) . . . . no
N5_10 P3 N15 C57 102.6(2) . . . . no
Ce1 N1 C1 N2 -17.54(18) . . . . no
C2 N1 C1 N2 172.04(18) . . . . no
Ce1 N1 C1 N3 157.76(17) . . . . no
C2 N1 C1 N3 -12.7(3) . . . . no
C1 N1 C2 C3 108.0(2) . . . . no
Ce1 N1 C2 C7 64.4(3) . . . . no
Ce1 N1 C2 C3 -56.6(3) . . . . no
C1 N1 C2 C7 -131.0(2) . . . . no
C23_1 N5_1 C19_1 C20_1 58.2(2) . . . . no
P1 N5_1 C23_1 C22_1 112.8(2) . . . . no
P1 N5_1 C19_1 C20_1 -111.34(17) . . . . no
C19_1 N5_1 C23_1 C22_1 -56.2(2) . . . . no
C8 N2 C1 N1 168.85(17) . . . . no
Ce1 N2 C1 N3 -158.03(16) . . . . no
Ce1 N2 C1 N1 17.38(18) . . . . no
C1 N2 C8 C13 153.80(17) . . . . no
Ce1 N2 C8 C9 51.2(2) . . . . no
C1 N2 C8 C9 -85.0(2) . . . . no
C8 N2 C1 N3 -6.6(3) . . . . no
Ce1 N2 C8 C13 -70.0(2) . . . . no
C19_2 N5_2 C23_2 C22_2 -60.1(6) . . . . no
P1 N5_2 C23_2 C22_2 150.0(5) . . . . no
P1 N5_2 C19_2 C20_2 -151.0(3) . . . . no
C23_2 N5_2 C19_2 C20_2 58.8(5) . . . . no
P1 N3 C1 N2 -101.9(2) . . . . no
P1 N3 C1 N1 83.2(3) . . . . no
C19_4 N5_4 C23_4 C22_4 -59.2(3) . . . . no
P3 N5_4 C19_4 C20_4 -147.97(17) . . . . no
P3 N5_4 C23_4 C22_4 148.47(16) . . . . no
C23_4 N5_4 C19_4 C20_4 61.1(3) . . . . no
C23 N5 C19 C20 62.3(8) . . . . no
C19 N5 C23 C22 -60.0(8) . . . . no
P1 N5 C19 C20 -144.6(6) . . . . no
P1 N5 C23 C22 144.7(6) . . . . no
P3 N5_7 C23_7 C22_7 122.65(19) . . . . no
C19_7 N5_7 C23_7 C22_7 -58.1(2) . . . . no
P3 N5_7 C19_7 C20_7 -121.1(2) . . . . no
C23_7 N5_7 C19_7 C20_7 59.6(2) . . . . no
C29 N7 C30 C31 -84.5(3) . . . . no
Ce1 N7 C30 C31 48.5(2) . . . . no
C29 N7 C30 C35 154.9(2) . . . . no
C30 N7 C29 N9 -11.8(3) . . . . no
C30 N7 C29 N8 165.1(2) . . . . no
Ce1 N7 C29 N8 17.8(2) . . . . no
Ce1 N7 C29 N9 -159.0(2) . . . . no
Ce1 N7 C30 C35 -72.1(2) . . . . no
C36 N8 C29 N7 173.3(2) . . . . no
C29 N8 C36 C37 102.7(2) . . . . no
Ce1 N8 C29 N9 159.0(2) . . . . no
Ce1 N8 C36 C37 -59.1(3) . . . . no
C29 N8 C36 C41 -135.8(2) . . . . no
C36 N8 C29 N9 -9.9(3) . . . . no
Ce1 N8 C36 C41 62.5(3) . . . . no
Ce1 N8 C29 N7 -17.9(2) . . . . no
C23_10 N5_10 C19_10 C20_10 61.0(3) . . . . no
P3 N5_10 C23_10 C22_10 142.53(16) . . . . no
P3 N5_10 C19_10 C20_10 -142.59(19) . . . . no
C19_10 N5_10 C23_10 C22_10 -62.6(2) . . . . no
P2 N9 C29 N8 99.6(3) . . . . no
P2 N9 C29 N7 -83.8(3) . . . . no
P2 N5_11 C19_11 C20_11 -156.9(3) . . . . no
P2 N5_11 C23_11 C22_11 155.6(3) . . . . no
C23_11 N5_11 C19_11 C20_11 62.0(4) . . . . no
C19_11 N5_11 C23_11 C22_11 -61.3(4) . . . . no
P2 N5_13 C19_13 C20_13 -152.21(17) . . . . no
C19_13 N5_13 C23_13 C22_13 -62.5(3) . . . . no
P2 N5_13 C23_13 C22_13 151.78(19) . . . . no
C23_13 N5_13 C19_13 C20_13 61.8(3) . . . . no
P2 N5_14 C19_14 C20_14 -145.7(3) . . . . no
C19_14 N5_14 C23_14 C22_14 -60.2(4) . . . . no
P2 N5_14 C23_14 C22_14 145.7(3) . . . . no
C23_14 N5_14 C19_14 C20_14 61.0(4) . . . . no
Ce1 N13 C57 N15 157.44(19) . . . . no
C58 N13 C57 N15 -10.6(3) . . . . no
C57 N13 C58 C59 106.2(2) . . . . no
Ce1 N13 C58 C59 -54.1(3) . . . . no
Ce1 N13 C57 N14 -17.52(18) . . . . no
C58 N13 C57 N14 174.45(18) . . . . no
Ce1 N13 C58 C63 67.3(3) . . . . no
C57 N13 C58 C63 -132.5(2) . . . . no
C64 N14 C57 N13 168.11(18) . . . . no
Ce1 N14 C57 N13 17.73(18) . . . . no
Ce1 N14 C64 C69 -63.8(2) . . . . no
Ce1 N14 C64 C65 57.5(2) . . . . no
Ce1 N14 C57 N15 -157.36(18) . . . . no
C64 N14 C57 N15 -7.0(3) . . . . no
C57 N14 C64 C69 160.3(2) . . . . no
C57 N14 C64 C65 -78.4(3) . . . . no
P3 N15 C57 N13 81.3(3) . . . . no
P3 N15 C57 N14 -104.2(3) . . . . no
N5_1 C19_1 C20_1 C21_1 -57.7(2) . . . . no
N1 C2 C7 C6 -177.03(16) . . . . no
C7 C2 C3 C4 54.9(2) . . . . no
N1 C2 C3 C4 175.6(2) . . . . no
C3 C2 C7 C6 -54.5(2) . . . . no
C19_1 C20_1 C21_1 C22_1 55.4(3) . . . . no
C2 C3 C4 C5 -56.4(3) . . . . no
C20_1 C21_1 C22_1 C23_1 -53.0(3) . . . . no
C3 C4 C5 C6 56.2(3) . . . . no
C21_1 C22_1 C23_1 N5_1 53.0(2) . . . . no
C4 C5 C6 C7 -56.1(3) . . . . no
C5 C6 C7 C2 56.1(3) . . . . no
N5_2 C19_2 C20_2 C21_2 -55.9(6) . . . . no
C19_2 C20_2 C21_2 C22_2 54.9(7) . . . . no
C9 C8 C13 C12 55.4(2) . . . . no
C13 C8 C9 C10 -54.5(2) . . . . no
N2 C8 C9 C10 -175.56(18) . . . . no
N2 C8 C13 C12 176.96(17) . . . . no
C20_2 C21_2 C22_2 C23_2 -55.6(6) . . . . no
C8 C9 C10 C11 55.3(2) . . . . no
C21_2 C22_2 C23_2 N5_2 57.3(7) . . . . no
C9 C10 C11 C12 -55.6(3) . . . . no
C10 C11 C12 C13 56.4(3) . . . . no
C11 C12 C13 C8 -56.9(3) . . . . no
N5_4 C19_4 C20_4 C21_4 -59.1(2) . . . . no
C19_4 C20_4 C21_4 C22_4 56.6(3) . . . . no
C20_4 C21_4 C22_4 C23_4 -54.9(3) . . . . no
N5 C19 C20 C21 -57.8(8) . . . . no
C21_4 C22_4 C23_4 N5_4 55.0(3) . . . . no
C19 C20 C21 C22 51.7(9) . . . . no
C20 C21 C22 C23 -48.5(9) . . . . no
N5_7 C19_7 C20_7 C21_7 -57.5(3) . . . . no
C21 C22 C23 N5 51.9(8) . . . . no
C19_7 C20_7 C21_7 C22_7 54.7(3) . . . . no
C20_7 C21_7 C22_7 C23_7 -52.8(3) . . . . no
C21_7 C22_7 C23_7 N5_7 53.7(3) . . . . no
N7 C30 C31 C32 -174.34(18) . . . . no
N7 C30 C35 C34 175.6(2) . . . . no
C31 C30 C35 C34 54.2(3) . . . . no
C35 C30 C31 C32 -54.3(2) . . . . no
C30 C31 C32 C33 55.6(3) . . . . no
C31 C32 C33 C34 -56.0(3) . . . . no
C32 C33 C34 C35 57.1(3) . . . . no
C33 C34 C35 C30 -56.9(3) . . . . no
N8 C36 C37 C38 175.99(19) . . . . no
C41 C36 C37 C38 54.6(3) . . . . no
N8 C36 C41 C40 -176.2(2) . . . . no
C37 C36 C41 C40 -54.1(3) . . . . no
N5_10 C19_10 C20_10 C21_10 -56.8(3) . . . . no
C36 C37 C38 C39 -55.7(3) . . . . no
C19_10 C20_10 C21_10 C22_10 54.9(3) . . . . no
C37 C38 C39 C40 55.7(3) . . . . no
C20_10 C21_10 C22_10 C23_10 -56.5(3) . . . . no
C38 C39 C40 C41 -56.8(3) . . . . no
C21_10 C22_10 C23_10 N5_10 59.6(3) . . . . no
C39 C40 C41 C36 56.5(3) . . . . no
N5_11 C19_11 C20_11 C21_11 -58.5(4) . . . . no
C19_11 C20_11 C21_11 C22_11 55.1(4) . . . . no
C20_11 C21_11 C22_11 C23_11 -54.2(4) . . . . no
C21_11 C22_11 C23_11 N5_11 56.5(4) . . . . no
N5_13 C19_13 C20_13 C21_13 -56.4(3) . . . . no
C19_13 C20_13 C21_13 C22_13 51.8(3) . . . . no
C20_13 C21_13 C22_13 C23_13 -52.2(3) . . . . no
C21_13 C22_13 C23_13 N5_13 57.1(3) . . . . no
N5_14 C19_14 C20_14 C21_14 -57.6(3) . . . . no
C19_14 C20_14 C21_14 C22_14 54.4(4) . . . . no
C59 C58 C63 C62 -53.8(3) . . . . no
C63 C58 C59 C60 55.3(3) . . . . no
N13 C58 C63 C62 -177.0(2) . . . . no
N13 C58 C59 C60 176.8(2) . . . . no
C20_14 C21_14 C22_14 C23_14 -53.6(4) . . . . no
C58 C59 C60 C61 -58.0(3) . . . . no
C21_14 C22_14 C23_14 N5_14 55.5(4) . . . . no
C59 C60 C61 C62 56.7(3) . . . . no
C60 C61 C62 C63 -55.1(3) . . . . no
C61 C62 C63 C58 54.9(3) . . . . no
N14 C64 C65 C66 -173.6(2) . . . . no
C69 C64 C65 C66 -53.3(3) . . . . no
N14 C64 C69 C68 173.9(2) . . . . no
C65 C64 C69 C68 51.7(3) . . . . no
C64 C65 C66 C67 56.5(3) . . . . no
C65 C66 C67 C68 -57.0(3) . . . . no
C66 C67 C68 C69 56.1(3) . . . . no
C67 C68 C69 C64 -54.1(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C2 H2 N3 1.0000 2.4900 2.910(3) 105.00 . yes
C8 H8 N3 1.0000 2.4300 2.797(3) 101.00 . yes
C30 H30 N9 1.0000 2.5200 2.871(3) 100.00 . yes
C36 H36 N9 1.0000 2.4400 2.858(3) 104.00 . yes
C58 H58 N15 1.0000 2.4700 2.899(3) 105.00 . yes
C19 H19B N5_1 0.9900 2.4500 2.972(8) 112.00 . yes
C19_1 H19B_1 N3 0.9900 2.4200 2.969(2) 115.00 . yes
C19_2 H19B_2 N3 0.9900 2.5800 3.075(5) 111.00 . yes
C23_2 H23A_2 N5 0.9900 2.4900 3.006(8) 112.00 . yes
C19_4 H19B_4 N5_7 0.9900 2.4800 3.011(3) 113.00 . yes
C19_7 H19B_7 N15 0.9900 2.4500 2.962(3) 112.00 . yes
C19_11 H151# N5_13 0.9900 2.5200 3.013(3) 110.00 . yes
C23_11 H158# N9 0.9900 2.5400 3.046(4) 112.00 . yes
C19_13 H171# N5_11 0.9900 2.6100 3.078(4) 109.00 . yes
C19_14 H181# N9 0.9900 2.4600 2.951(3) 110.00 . yes


_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 -0.622 -0.352 -0.464 1956.0 71.7 '2 C5H12;'

_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
