#------------------------------------------------------------------------------
#$Date: 2023-05-16 02:02:15 +0300 (Tue, 16 May 2023) $
#$Revision: 283794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713037
loop_
_publ_author_name
'Hossack, Christopher'
'Abdul, Folasade'
'Cahill, Christopher'
'Besson, Claire'
_publ_section_title
;
 Tuning the optical and magnetic properties of lanthanide single-ion
 magnets using nitro-functionalized trispyrazolylborate ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01018j
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 B3 Pr N21 O6 [+ solvent]'
_chemical_formula_sum            'C27 H27 B3 N21 O6 Pr'
_chemical_formula_weight         915.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Dual-space/Direct
_audit_block_doi                 10.5517/ccdc.csd.cc2dr82j
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.453(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.369(6)
_cell_length_b                   13.783(3)
_cell_length_c                   28.792(7)
_cell_measurement_reflns_used    719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.78
_cell_measurement_theta_min      3.491
_cell_volume                     8937(4)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3664
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.221
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0252
_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)+(0.0313P)²+4.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7895
_reflns_number_total             9125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01018j2.cif
_cod_data_source_block           Cmpd3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713037
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.68568(2) 0.41156(2) 0.62447(2) 0.01256(4) Uani 1 1 d . . . . .
O1 O 0.88734(9) 0.67983(13) 0.58923(8) 0.0422(5) Uani 1 1 d . . . . .
O2 O 0.95820(8) 0.57242(14) 0.60645(8) 0.0377(5) Uani 1 1 d . . . . .
O3 O 0.72550(8) -0.05489(13) 0.65849(7) 0.0340(5) Uani 1 1 d . . . . .
O4 O 0.63879(8) -0.09650(12) 0.65788(7) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.45117(8) 0.75881(13) 0.58560(7) 0.0362(5) Uani 1 1 d . . . . .
O6 O 0.43200(8) 0.60846(14) 0.59725(8) 0.0403(5) Uani 1 1 d . . . . .
N1 N 0.83236(8) 0.38623(13) 0.61752(7) 0.0171(4) Uani 1 1 d . . . . .
N2 N 0.78859(8) 0.45443(13) 0.61088(7) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.76586(8) 0.24278(13) 0.58351(7) 0.0178(4) Uani 1 1 d . . . . .
N4 N 0.71107(8) 0.28617(13) 0.56836(7) 0.0173(4) Uani 1 1 d . . . . .
N5 N 0.81486(8) 0.27109(13) 0.67790(7) 0.0170(4) Uani 1 1 d . . . . .
N6 N 0.77623(8) 0.32671(13) 0.69075(7) 0.0156(4) Uani 1 1 d . . . . .
N7 N 0.90704(10) 0.59653(15) 0.60007(8) 0.0285(5) Uani 1 1 d . . . . .
N8 N 0.60876(8) 0.19723(13) 0.64776(7) 0.0161(4) Uani 1 1 d . . . . .
N9 N 0.66137(8) 0.22398(13) 0.64390(7) 0.0163(4) Uani 1 1 d . . . . .
N10 N 0.59247(8) 0.34871(13) 0.68866(7) 0.0173(4) Uani 1 1 d . . . . .
N11 N 0.64214(8) 0.40099(13) 0.69382(7) 0.0170(4) Uani 1 1 d . . . . .
N12 N 0.54008(8) 0.32240(13) 0.59379(7) 0.0163(4) Uani 1 1 d . . . . .
N13 N 0.57684(8) 0.36130(13) 0.57269(7) 0.0157(4) Uani 1 1 d . . . . .
N14 N 0.67491(10) -0.03532(14) 0.65626(7) 0.0248(5) Uani 1 1 d . . . . .
N15 N 0.61773(8) 0.65529(13) 0.61118(7) 0.0151(4) Uani 1 1 d . . . . .
N16 N 0.60690(8) 0.55932(13) 0.61894(7) 0.0165(4) Uani 1 1 d . . . . .
N17 N 0.72947(8) 0.65588(13) 0.65198(7) 0.0154(4) Uani 1 1 d . . . . .
N18 N 0.73856(8) 0.56506(13) 0.67306(7) 0.0160(4) Uani 1 1 d . . . . .
N19 N 0.67612(8) 0.63090(13) 0.55740(7) 0.0167(4) Uani 1 1 d . . . . .
N20 N 0.66992(8) 0.53231(13) 0.55138(7) 0.0161(4) Uani 1 1 d . . . . .
N21 N 0.46641(9) 0.67336(16) 0.59644(8) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.81066(10) 0.53818(16) 0.60327(8) 0.0188(5) Uani 1 1 d . . . . .
H1A H 0.790410 0.598614 0.597536 0.023 Uiso 1 1 calc R U . . .
C2 C 0.86791(10) 0.52421(17) 0.60496(8) 0.0190(5) Uani 1 1 d . . . . .
C3 C 0.88018(10) 0.42703(16) 0.61407(9) 0.0192(5) Uani 1 1 d . . . . .
H3A H 0.915997 0.395080 0.617298 0.023 Uiso 1 1 calc R U . . .
C4 C 0.67524(11) 0.23255(17) 0.53007(8) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.634236 0.245387 0.512095 0.029 Uiso 1 1 calc R U . . .
C5 C 0.70596(12) 0.15535(18) 0.51999(9) 0.0286(6) Uani 1 1 d . . . . .
H5 H 0.690852 0.107078 0.494732 0.034 Uiso 1 1 calc R U . . .
C6 C 0.76279(12) 0.16465(17) 0.55464(9) 0.0249(6) Uani 1 1 d . . . . .
H6 H 0.794919 0.122627 0.557782 0.030 Uiso 1 1 calc R U . . .
C7 C 0.78342(10) 0.29938(17) 0.73729(8) 0.0190(5) Uani 1 1 d . . . . .
H7 H 0.762260 0.326189 0.755946 0.023 Uiso 1 1 calc R U . . .
C8 C 0.82595(11) 0.22654(18) 0.75483(9) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.839043 0.194688 0.786468 0.030 Uiso 1 1 calc R U . . .
C9 C 0.84474(11) 0.21105(17) 0.71615(9) 0.0242(5) Uani 1 1 d . . . . .
H9 H 0.874035 0.165419 0.716333 0.029 Uiso 1 1 calc R U . . .
C10 C 0.69154(10) 0.14281(16) 0.64677(8) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.729907 0.138678 0.645601 0.021 Uiso 1 1 calc R U . . .
C11 C 0.65797(10) 0.06402(15) 0.65179(8) 0.0177(5) Uani 1 1 d . . . . .
C12 C 0.60573(10) 0.10120(15) 0.65207(8) 0.0177(5) Uani 1 1 d . . . . .
H12 H 0.573749 0.065497 0.654789 0.021 Uiso 1 1 calc R U . . .
C13 C 0.65512(11) 0.45336(17) 0.73543(8) 0.0217(5) Uani 1 1 d . . . . .
H13 H 0.687612 0.497124 0.747947 0.026 Uiso 1 1 calc R U . . .
C14 C 0.61511(12) 0.43596(19) 0.75831(10) 0.0306(6) Uani 1 1 d . . . . .
H14 H 0.614792 0.463592 0.788433 0.037 Uiso 1 1 calc R U . . .
C15 C 0.57603(12) 0.36941(18) 0.72724(9) 0.0266(6) Uani 1 1 d . . . . .
H15 H 0.542812 0.342438 0.732218 0.032 Uiso 1 1 calc R U . . .
C16 C 0.54088(10) 0.39101(16) 0.52679(9) 0.0191(5) Uani 1 1 d . . . . .
H16 H 0.554156 0.421376 0.503342 0.023 Uiso 1 1 calc R U . . .
C17 C 0.48189(10) 0.37180(17) 0.51789(9) 0.0206(5) Uani 1 1 d . . . . .
H17 H 0.448071 0.385929 0.488442 0.025 Uiso 1 1 calc R U . . .
C18 C 0.48319(10) 0.32774(16) 0.56118(9) 0.0200(5) Uani 1 1 d . . . . .
H18 H 0.449628 0.304931 0.567074 0.024 Uiso 1 1 calc R U . . .
C19 C 0.55180(10) 0.55645(17) 0.61672(8) 0.0189(5) Uani 1 1 d . . . . .
H19 H 0.532077 0.499753 0.621025 0.023 Uiso 1 1 calc R U . . .
C20 C 0.52685(10) 0.64904(17) 0.60712(9) 0.0200(5) Uani 1 1 d . . . . .
C21 C 0.57026(10) 0.71004(16) 0.60410(8) 0.0189(5) Uani 1 1 d . . . . .
H21 H 0.566890 0.777981 0.598120 0.023 Uiso 1 1 calc R U . . .
C22 C 0.78993(10) 0.56962(17) 0.71251(8) 0.0194(5) Uani 1 1 d . . . . .
H22 H 0.807395 0.516777 0.734342 0.023 Uiso 1 1 calc R U . . .
C23 C 0.81472(11) 0.66218(17) 0.71753(9) 0.0226(5) Uani 1 1 d . . . . .
H23 H 0.851008 0.684161 0.742389 0.027 Uiso 1 1 calc R U . . .
C24 C 0.77507(10) 0.71434(16) 0.67864(8) 0.0189(5) Uani 1 1 d . . . . .
H24 H 0.779024 0.780723 0.671592 0.023 Uiso 1 1 calc R U . . .
C25 C 0.66973(10) 0.51420(18) 0.50570(8) 0.0215(5) Uani 1 1 d . . . . .
H25 H 0.666444 0.451218 0.491474 0.026 Uiso 1 1 calc R U . . .
C26 C 0.67493(12) 0.59909(18) 0.48162(9) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.675788 0.605628 0.449055 0.033 Uiso 1 1 calc R U . . .
C27 C 0.67855(11) 0.67134(18) 0.51549(9) 0.0228(5) Uani 1 1 d . . . . .
H27 H 0.682180 0.738722 0.510311 0.027 Uiso 1 1 calc R U . . .
B1 B 0.82179(12) 0.27878(19) 0.62685(10) 0.0185(6) Uani 1 1 d . . . . .
H1 H 0.8602(11) 0.2322(18) 0.6269(9) 0.028 Uiso 1 1 d . U . . .
B2 B 0.56262(12) 0.27482(19) 0.64614(10) 0.0181(5) Uani 1 1 d . . . . .
H2 H 0.5275(11) 0.2428(18) 0.6534(9) 0.027 Uiso 1 1 d . U . . .
B3 B 0.67574(12) 0.68398(19) 0.60468(10) 0.0170(5) Uani 1 1 d . . . . .
H3 H 0.6750(10) 0.7601(18) 0.5991(9) 0.026 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-wwpbt 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Pr1 N18 82.09(6) . . ?
N6 Pr1 N13 134.61(6) . . ?
N18 Pr1 N13 135.83(6) . . ?
N6 Pr1 N20 135.27(6) . . ?
N18 Pr1 N20 78.65(6) . . ?
N13 Pr1 N20 84.43(6) . . ?
N6 Pr1 N4 79.56(6) . . ?
N18 Pr1 N4 133.76(6) . . ?
N13 Pr1 N4 84.20(6) . . ?
N20 Pr1 N4 85.35(6) . . ?
N6 Pr1 N11 83.75(6) . . ?
N18 Pr1 N11 84.02(6) . . ?
N13 Pr1 N11 78.37(6) . . ?
N20 Pr1 N11 133.00(6) . . ?
N4 Pr1 N11 134.83(6) . . ?
N6 Pr1 N2 68.50(6) . . ?
N18 Pr1 N2 66.95(6) . . ?
N13 Pr1 N2 139.93(6) . . ?
N20 Pr1 N2 66.84(6) . . ?
N4 Pr1 N2 66.86(6) . . ?
N11 Pr1 N2 141.69(6) . . ?
N6 Pr1 N9 67.32(6) . . ?
N18 Pr1 N9 139.21(6) . . ?
N13 Pr1 N9 67.30(5) . . ?
N20 Pr1 N9 142.14(6) . . ?
N4 Pr1 N9 67.84(6) . . ?
N11 Pr1 N9 66.99(6) . . ?
N2 Pr1 N9 120.62(5) . . ?
N6 Pr1 N16 139.12(6) . . ?
N18 Pr1 N16 67.69(6) . . ?
N13 Pr1 N16 68.14(6) . . ?
N20 Pr1 N16 66.16(6) . . ?
N4 Pr1 N16 141.31(6) . . ?
N11 Pr1 N16 66.84(6) . . ?
N2 Pr1 N16 119.06(6) . . ?
N9 Pr1 N16 120.31(6) . . ?
C3 N1 N2 110.77(18) . . ?
C3 N1 B1 128.8(2) . . ?
N2 N1 B1 120.40(18) . . ?
C1 N2 N1 105.96(18) . . ?
C1 N2 Pr1 131.36(15) . . ?
N1 N2 Pr1 122.26(13) . . ?
C6 N3 N4 109.54(19) . . ?
C6 N3 B1 125.7(2) . . ?
N4 N3 B1 124.78(18) . . ?
C4 N4 N3 105.70(19) . . ?
C4 N4 Pr1 130.16(16) . . ?
N3 N4 Pr1 121.74(13) . . ?
C9 N5 N6 109.60(19) . . ?
C9 N5 B1 126.7(2) . . ?
N6 N5 B1 123.66(17) . . ?
C7 N6 N5 105.80(18) . . ?
C7 N6 Pr1 128.04(15) . . ?
N5 N6 Pr1 122.38(13) . . ?
O2 N7 O1 124.0(2) . . ?
O2 N7 C2 118.3(2) . . ?
O1 N7 C2 117.7(2) . . ?
C12 N8 N9 111.04(18) . . ?
C12 N8 B2 128.8(2) . . ?
N9 N8 B2 120.18(18) . . ?
C10 N9 N8 106.28(18) . . ?
C10 N9 Pr1 130.38(15) . . ?
N8 N9 Pr1 123.07(13) . . ?
C15 N10 N11 109.18(19) . . ?
C15 N10 B2 126.5(2) . . ?
N11 N10 B2 124.27(18) . . ?
C13 N11 N10 106.27(19) . . ?
C13 N11 Pr1 129.46(16) . . ?
N10 N11 Pr1 123.41(13) . . ?
C18 N12 N13 110.06(18) . . ?
C18 N12 B2 126.4(2) . . ?
N13 N12 B2 123.49(18) . . ?
C16 N13 N12 105.36(18) . . ?
C16 N13 Pr1 128.71(15) . . ?
N12 N13 Pr1 123.28(13) . . ?
O4 N14 O3 124.0(2) . . ?
O4 N14 C11 118.4(2) . . ?
O3 N14 C11 117.6(2) . . ?
C21 N15 N16 111.02(18) . . ?
C21 N15 B3 128.18(19) . . ?
N16 N15 B3 120.24(17) . . ?
C19 N16 N15 105.90(18) . . ?
C19 N16 Pr1 130.73(15) . . ?
N15 N16 Pr1 122.89(13) . . ?
C24 N17 N18 109.54(17) . . ?
C24 N17 B3 126.29(19) . . ?
N18 N17 B3 124.16(17) . . ?
C22 N18 N17 105.93(17) . . ?
C22 N18 Pr1 127.61(14) . . ?
N17 N18 Pr1 122.90(13) . . ?
C27 N19 N20 109.66(19) . . ?
C27 N19 B3 127.4(2) . . ?
N20 N19 B3 122.81(18) . . ?
C25 N20 N19 105.56(18) . . ?
C25 N20 Pr1 128.47(15) . . ?
N19 N20 Pr1 123.95(13) . . ?
O6 N21 O5 123.7(2) . . ?
O6 N21 C20 118.7(2) . . ?
O5 N21 C20 117.6(2) . . ?
N2 C1 C2 109.8(2) . . ?
N2 C1 H1A 125.1 . . ?
C2 C1 H1A 125.1 . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 N7 126.6(2) . . ?
C1 C2 N7 126.9(2) . . ?
N1 C3 C2 107.0(2) . . ?
N1 C3 H3A 126.5 . . ?
C2 C3 H3A 126.5 . . ?
N4 C4 C5 111.1(2) . . ?
N4 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
C6 C5 C4 104.5(2) . . ?
C6 C5 H5 127.7 . . ?
C4 C5 H5 127.7 . . ?
N3 C6 C5 109.1(2) . . ?
N3 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N6 C7 C8 111.2(2) . . ?
N6 C7 H7 124.4 . . ?
C8 C7 H7 124.4 . . ?
C9 C8 C7 104.5(2) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N5 C9 C8 108.9(2) . . ?
N5 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N9 C10 C11 109.2(2) . . ?
N9 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C12 C11 C10 106.9(2) . . ?
C12 C11 N14 126.6(2) . . ?
C10 C11 N14 126.5(2) . . ?
N8 C12 C11 106.6(2) . . ?
N8 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N11 C13 C14 111.4(2) . . ?
N11 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 104.1(2) . . ?
C15 C14 H14 128.0 . . ?
C13 C14 H14 128.0 . . ?
N10 C15 C14 109.1(2) . . ?
N10 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N13 C16 C17 111.4(2) . . ?
N13 C16 H16 124.3 . . ?
C17 C16 H16 124.3 . . ?
C18 C17 C16 104.7(2) . . ?
C18 C17 H17 127.7 . . ?
C16 C17 H17 127.7 . . ?
N12 C18 C17 108.5(2) . . ?
N12 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
N16 C19 C20 109.9(2) . . ?
N16 C19 H19 125.0 . . ?
C20 C19 H19 125.0 . . ?
C21 C20 C19 106.5(2) . . ?
C21 C20 N21 126.7(2) . . ?
C19 C20 N21 126.5(2) . . ?
N15 C21 C20 106.7(2) . . ?
N15 C21 H21 126.6 . . ?
C20 C21 H21 126.6 . . ?
N18 C22 C23 111.1(2) . . ?
N18 C22 H22 124.4 . . ?
C23 C22 H22 124.4 . . ?
C24 C23 C22 104.6(2) . . ?
C24 C23 H23 127.7 . . ?
C22 C23 H23 127.7 . . ?
N17 C24 C23 108.8(2) . . ?
N17 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
N20 C25 C26 111.5(2) . . ?
N20 C25 H25 124.2 . . ?
C26 C25 H25 124.2 . . ?
C27 C26 C25 104.5(2) . . ?
C27 C26 H26 127.8 . . ?
C25 C26 H26 127.8 . . ?
N19 C27 C26 108.8(2) . . ?
N19 C27 H27 125.6 . . ?
C26 C27 H27 125.6 . . ?
N3 B1 N1 108.88(19) . . ?
N3 B1 N5 111.39(19) . . ?
N1 B1 N5 108.50(19) . . ?
N3 B1 H1 107.1(12) . . ?
N1 B1 H1 110.5(13) . . ?
N5 B1 H1 110.4(12) . . ?
N8 B2 N12 107.99(19) . . ?
N8 B2 N10 108.45(18) . . ?
N12 B2 N10 112.28(19) . . ?
N8 B2 H2 110.0(14) . . ?
N12 B2 H2 111.1(13) . . ?
N10 B2 H2 107.0(13) . . ?
N17 B3 N15 109.73(19) . . ?
N17 B3 N19 111.79(19) . . ?
N15 B3 N19 107.35(18) . . ?
N17 B3 H3 110.1(13) . . ?
N15 B3 H3 107.9(13) . . ?
N19 B3 H3 109.8(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 N6 2.5810(18) . ?
Pr1 N18 2.5916(18) . ?
Pr1 N13 2.5918(19) . ?
Pr1 N20 2.5939(19) . ?
Pr1 N4 2.5967(19) . ?
Pr1 N11 2.598(2) . ?
Pr1 N2 2.7461(19) . ?
Pr1 N9 2.7570(19) . ?
Pr1 N16 2.7612(19) . ?
O1 N7 1.237(3) . ?
O2 N7 1.234(3) . ?
O3 N14 1.240(3) . ?
O4 N14 1.232(3) . ?
O5 N21 1.238(3) . ?
O6 N21 1.233(3) . ?
N1 C3 1.331(3) . ?
N1 N2 1.379(3) . ?
N1 B1 1.544(3) . ?
N2 C1 1.327(3) . ?
N3 C6 1.345(3) . ?
N3 N4 1.373(3) . ?
N3 B1 1.537(3) . ?
N4 C4 1.338(3) . ?
N5 C9 1.347(3) . ?
N5 N6 1.370(2) . ?
N5 B1 1.546(3) . ?
N6 C7 1.337(3) . ?
N7 C2 1.423(3) . ?
N8 C12 1.334(3) . ?
N8 N9 1.379(3) . ?
N8 B2 1.540(3) . ?
N9 C10 1.324(3) . ?
N10 C15 1.347(3) . ?
N10 N11 1.367(3) . ?
N10 B2 1.544(3) . ?
N11 C13 1.329(3) . ?
N12 C18 1.347(3) . ?
N12 N13 1.369(3) . ?
N12 B2 1.540(3) . ?
N13 C16 1.341(3) . ?
N14 C11 1.422(3) . ?
N15 C21 1.330(3) . ?
N15 N16 1.384(2) . ?
N15 B3 1.546(3) . ?
N16 C19 1.320(3) . ?
N17 C24 1.350(3) . ?
N17 N18 1.372(2) . ?
N17 B3 1.535(3) . ?
N18 C22 1.332(3) . ?
N19 C27 1.351(3) . ?
N19 N20 1.371(3) . ?
N19 B3 1.549(3) . ?
N20 C25 1.337(3) . ?
N21 C20 1.425(3) . ?
C1 C2 1.391(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.376(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
B1 H1 1.13(2) . ?
B2 H2 1.05(3) . ?
B3 H3 1.06(2) . ?
