# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_mo_60615a_0m
_database_code_depnum_ccdc_archive 'CCDC 2016380'
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 B2 Lu2 N12 O2 P7'
_chemical_formula_sum            'C45 H68 B2 Lu2 N12 O2 P7'
_chemical_formula_weight         1397.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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'

_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                   12.6036(12)
_cell_length_b                   15.2539(15)
_cell_length_c                   17.2144(17)
_cell_angle_alpha                80.983(2)
_cell_angle_beta                 84.810(2)
_cell_angle_gamma                81.211(2)
_cell_volume                     3222.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    3.261
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19508
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.200
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8389
_reflns_number_total             11208
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         3.715
_refine_diff_density_min         -2.095
_refine_diff_density_rms         0.348
_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     631
_refine_ls_number_reflns         11208
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1722P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3.8A
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C43) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(P6) \\sim Ueq, Uanis(P5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Lu2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2), N1(H1A)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C18(H18), C27(H27), C32(H32), C37(H37), C49(H49), C48(H48),
 C47(H47), C51(H51), C50(H50)
3.d Fitted hexagon refined as free rotating group:
 C49(C48,C47,C46,C51,C50)
3.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.66986(3) 0.68067(3) 0.55900(2) 0.02018(17) Uani 1 1 d . . . . .
Lu2 Lu 0.42121(3) 0.71329(3) 0.81175(2) 0.02356(17) Uani 1 1 d . U . . .
B1 B 0.7891(9) 0.5736(9) 0.4054(7) 0.027(3) Uani 1 1 d . . . . .
H1 H 0.822455 0.544082 0.359359 0.032 Uiso 1 1 calc R U . . .
B2 B 0.2144(10) 0.6270(10) 0.9263(8) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.154181 0.601351 0.959637 0.042 Uiso 1 1 calc R U . . .
P1 P 0.5701(2) 0.62731(18) 0.70660(15) 0.0206(5) Uani 1 1 d . . . . .
P2 P 0.5108(2) 0.76811(18) 0.65801(16) 0.0226(6) Uani 1 1 d . . . . .
P3 P 0.7078(2) 0.65194(18) 0.76934(16) 0.0251(6) Uani 1 1 d . . . . .
P4 P 0.7875(2) 0.7336(2) 0.67343(17) 0.0282(6) Uani 1 1 d . . . . .
P5 P 0.6504(2) 0.8439(2) 0.66013(18) 0.0331(7) Uani 1 1 d . U . . .
P6 P 0.6185(3) 0.8747(2) 0.7814(2) 0.0397(8) Uani 1 1 d . U . . .
P7 P 0.6255(2) 0.7426(2) 0.85061(18) 0.0339(7) Uani 1 1 d . . . . .
O1 O 0.5928(6) 0.8056(5) 0.4666(4) 0.0344(18) Uani 1 1 d . . . . .
O2 O 0.3160(6) 0.8631(5) 0.7874(5) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.7793(6) 0.5358(6) 0.5572(5) 0.0224(18) Uani 1 1 d . . . . .
H1A H 0.714503 0.508120 0.550232 0.027 Uiso 1 1 calc R U . . .
N2 N 0.8273(6) 0.5136(6) 0.4836(5) 0.0247(19) Uani 1 1 d . . . . .
N3 N 0.5998(6) 0.6140(6) 0.4636(5) 0.0230(18) Uani 1 1 d . . . . .
N4 N 0.6661(6) 0.5823(6) 0.4050(5) 0.0234(18) Uani 1 1 d . . . . .
N5 N 0.8097(7) 0.7185(6) 0.4602(5) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.8273(7) 0.6677(6) 0.3989(5) 0.0223(18) Uani 1 1 d . . . . .
N7 N 0.2468(6) 0.6889(7) 0.7813(5) 0.034(2) Uani 1 1 d . . . . .
N8 N 0.1742(7) 0.6668(7) 0.8460(5) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.4127(7) 0.5647(6) 0.8869(5) 0.027(2) Uani 1 1 d . . . . .
N10 N 0.3109(7) 0.5494(7) 0.9187(6) 0.033(2) Uani 1 1 d . . . . .
N11 N 0.3351(8) 0.7442(7) 0.9370(5) 0.037(2) Uani 1 1 d . . . . .
N12 N 0.2517(8) 0.6952(8) 0.9682(6) 0.043(3) Uani 1 1 d . . . . .
C7 C 0.8177(8) 0.4619(7) 0.6070(6) 0.027(2) Uani 1 1 d . U . . .
C8 C 0.8875(9) 0.4045(7) 0.5689(6) 0.030(2) Uani 1 1 d . U . . .
H8 H 0.927202 0.350140 0.592059 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8906(8) 0.4392(7) 0.4901(6) 0.0260(19) Uani 1 1 d . U . . .
C10 C 0.7873(9) 0.4536(8) 0.6941(6) 0.031(2) Uani 1 1 d . U . . .
H10A H 0.819309 0.394839 0.719938 0.047 Uiso 1 1 calc R U . . .
H10B H 0.708766 0.459446 0.703016 0.047 Uiso 1 1 calc R U . . .
H10C H 0.813911 0.500930 0.716020 0.047 Uiso 1 1 calc R U . . .
C11 C 0.9594(9) 0.3988(8) 0.4228(7) 0.033(2) Uani 1 1 d . U . . .
H11A H 0.915606 0.402772 0.377853 0.049 Uiso 1 1 calc R U . . .
H11B H 0.986292 0.335821 0.440814 0.049 Uiso 1 1 calc R U . . .
H11C H 1.020368 0.432083 0.406808 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4983(8) 0.6093(7) 0.4460(6) 0.0261(19) Uani 1 1 d . U . . .
C13 C 0.5022(9) 0.5800(7) 0.3731(7) 0.032(2) Uani 1 1 d . U . . .
H13 H 0.442177 0.572866 0.346186 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6084(9) 0.5632(7) 0.3474(6) 0.026(2) Uani 1 1 d . U . . .
C15 C 0.4031(9) 0.6384(8) 0.4974(7) 0.037(3) Uani 1 1 d . U . . .
H15A H 0.407370 0.602135 0.549586 0.055 Uiso 1 1 calc R U . . .
H15B H 0.337613 0.630617 0.474149 0.055 Uiso 1 1 calc R U . . .
H15C H 0.401330 0.701716 0.502450 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6601(10) 0.5289(8) 0.2744(7) 0.037(3) Uani 1 1 d . U . . .
H16A H 0.696969 0.467772 0.288130 0.056 Uiso 1 1 calc R U . . .
H16B H 0.712288 0.567807 0.249190 0.056 Uiso 1 1 calc R U . . .
H16C H 0.604821 0.528656 0.237841 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8584(9) 0.7883(8) 0.4366(7) 0.032(2) Uani 1 1 d . U . . .
C18 C 0.9062(9) 0.7890(8) 0.3613(7) 0.032(2) Uani 1 1 d . U . . .
H18 H 0.944664 0.833577 0.331920 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8856(9) 0.7086(8) 0.3369(7) 0.035(2) Uani 1 1 d . U . . .
C20 C 0.8608(10) 0.8630(8) 0.4882(8) 0.041(3) Uani 1 1 d . U . . .
H20A H 0.916489 0.843271 0.525919 0.062 Uiso 1 1 calc R U . . .
H20B H 0.790599 0.874855 0.516924 0.062 Uiso 1 1 calc R U . . .
H20C H 0.876948 0.917902 0.454330 0.062 Uiso 1 1 calc R U . . .
C21 C 0.9179(11) 0.6740(9) 0.2613(8) 0.046(3) Uani 1 1 d . U . . .
H21A H 0.854298 0.678023 0.231460 0.069 Uiso 1 1 calc R U . . .
H21B H 0.951194 0.611328 0.271804 0.069 Uiso 1 1 calc R U . . .
H21C H 0.969689 0.709882 0.230557 0.069 Uiso 1 1 calc R U . . .
C22 C 0.5276(13) 0.8932(10) 0.4764(9) 0.057(3) Uani 1 1 d . U . . .
H22A H 0.572394 0.942192 0.463645 0.068 Uiso 1 1 calc R U . . .
H22B H 0.496152 0.892759 0.531272 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4409(12) 0.9052(10) 0.4201(9) 0.060(3) Uani 1 1 d . U . . .
H23A H 0.418242 0.969646 0.401842 0.073 Uiso 1 1 calc R U . . .
H23B H 0.377426 0.878344 0.445545 0.073 Uiso 1 1 calc R U . . .
C24 C 0.4897(11) 0.8581(9) 0.3524(8) 0.050(3) Uani 1 1 d . U . . .
H24A H 0.498249 0.901107 0.303654 0.060 Uiso 1 1 calc R U . . .
H24B H 0.445478 0.813084 0.342577 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6018(10) 0.8121(8) 0.3822(7) 0.0391(19) Uani 1 1 d . U . . .
H25A H 0.620084 0.751679 0.366235 0.047 Uiso 1 1 calc R U . . .
H25B H 0.658827 0.848401 0.359426 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1827(9) 0.7173(9) 0.7210(7) 0.040(2) Uani 1 1 d . U . . .
C27 C 0.0745(9) 0.7146(9) 0.7454(7) 0.041(2) Uani 1 1 d . U . . .
H27 H 0.013366 0.734700 0.715502 0.049 Uiso 1 1 calc R U . . .
C28 C 0.0772(9) 0.6763(9) 0.8225(7) 0.039(2) Uani 1 1 d . U . . .
C29 C 0.2268(9) 0.7509(9) 0.6426(7) 0.041(3) Uani 1 1 d . U . . .
H29A H 0.194687 0.813269 0.627528 0.061 Uiso 1 1 calc R U . . .
H29B H 0.210376 0.714208 0.604536 0.061 Uiso 1 1 calc R U . . .
H29C H 0.304990 0.747795 0.643078 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0223(10) 0.6599(11) 0.8790(8) 0.059(3) Uani 1 1 d . U . . .
H30A H -0.085664 0.666026 0.848424 0.088 Uiso 1 1 calc R U . . .
H30B H -0.034121 0.703948 0.915750 0.088 Uiso 1 1 calc R U . . .
H30C H -0.010342 0.599323 0.908574 0.088 Uiso 1 1 calc R U . . .
C31 C 0.4756(9) 0.4899(8) 0.9029(7) 0.034(2) Uani 1 1 d . U . . .
C32 C 0.4172(10) 0.4236(9) 0.9414(7) 0.039(2) Uani 1 1 d . U . . .
H32 H 0.444984 0.362682 0.957820 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3148(10) 0.4612(9) 0.9512(7) 0.039(2) Uani 1 1 d . U . . .
C34 C 0.5959(9) 0.4732(8) 0.8790(7) 0.035(3) Uani 1 1 d . U . . .
H34A H 0.606292 0.463613 0.823740 0.053 Uiso 1 1 calc R U . . .
H34B H 0.629411 0.419982 0.912421 0.053 Uiso 1 1 calc R U . . .
H34C H 0.629232 0.525325 0.885700 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2182(11) 0.4235(10) 0.9934(9) 0.058(3) Uani 1 1 d . U . . .
H35A H 0.156407 0.441693 0.960956 0.087 Uiso 1 1 calc R U . . .
H35B H 0.201670 0.446251 1.043929 0.087 Uiso 1 1 calc R U . . .
H35C H 0.233739 0.357895 1.002831 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3443(11) 0.7989(10) 0.9853(8) 0.049(3) Uani 1 1 d . U . . .
C37 C 0.2633(12) 0.7949(11) 1.0484(8) 0.057(3) Uani 1 1 d . U . . .
H37 H 0.249188 0.831360 1.089129 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2104(12) 0.7265(11) 1.0368(8) 0.054(3) Uani 1 1 d . U . . .
C39 C 0.4252(12) 0.8679(11) 0.9677(10) 0.063(3) Uani 1 1 d . U . . .
H39A H 0.496387 0.838808 0.983471 0.095 Uiso 1 1 calc R U . . .
H39B H 0.400706 0.917869 0.997490 0.095 Uiso 1 1 calc R U . . .
H39C H 0.429456 0.890579 0.911207 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1225(13) 0.6809(12) 1.0885(9) 0.068(4) Uani 1 1 d . U . . .
H40A H 0.054777 0.722151 1.087718 0.102 Uiso 1 1 calc R U . . .
H40B H 0.144165 0.664916 1.142714 0.102 Uiso 1 1 calc R U . . .
H40C H 0.112582 0.626534 1.067882 0.102 Uiso 1 1 calc R U . . .
C41 C 0.2085(11) 0.8863(10) 0.8277(9) 0.055(2) Uani 1 1 d . U . . .
H41A H 0.214447 0.913308 0.875535 0.066 Uiso 1 1 calc R U . . .
H41B H 0.171591 0.832673 0.842694 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1493(12) 0.9537(11) 0.7658(9) 0.063(3) Uani 1 1 d . U . . .
H42A H 0.097928 0.998466 0.791048 0.075 Uiso 1 1 calc R U . . .
H42B H 0.109205 0.923100 0.733820 0.075 Uiso 1 1 calc R U . . .
C43 C 0.2377(13) 0.9990(12) 0.7143(11) 0.077(3) Uani 1 1 d . U . . .
H43A H 0.227096 1.001674 0.657624 0.092 Uiso 1 1 calc R U . . .
H43B H 0.237065 1.060765 0.725636 0.092 Uiso 1 1 calc R U . . .
C44 C 0.3392(11) 0.9431(10) 0.7349(10) 0.061(3) Uani 1 1 d . U . . .
H44A H 0.380679 0.926149 0.686557 0.073 Uiso 1 1 calc R U . . .
H44B H 0.382938 0.976920 0.761166 0.073 Uiso 1 1 calc R U . . .
C45 C 0.7522(13) 0.9125(11) 0.7991(10) 0.066(3) Uani 1 1 d . U . . .
H45A H 0.751421 0.920781 0.855016 0.079 Uiso 1 1 calc R U . . .
H45B H 0.812042 0.864632 0.788962 0.079 Uiso 1 1 calc R U . . .
C49 C 0.8034(10) 1.1604(6) 0.6636(7) 0.081(3) Uani 1 1 d G U . . .
H49 H 0.814157 1.216891 0.634248 0.097 Uiso 1 1 calc R U . . .
C48 C 0.7412(9) 1.1564(6) 0.7347(7) 0.078(3) Uani 1 1 d G U . . .
H48 H 0.709512 1.210189 0.753890 0.094 Uiso 1 1 calc R U . . .
C47 C 0.7255(8) 1.0738(8) 0.7776(6) 0.075(3) Uani 1 1 d G U . . .
H47 H 0.683025 1.071098 0.826189 0.089 Uiso 1 1 calc R U . . .
C46 C 0.7719(9) 0.9952(6) 0.7495(7) 0.067(3) Uani 1 1 d G U . . .
C51 C 0.8341(9) 0.9992(7) 0.6784(7) 0.076(3) Uani 1 1 d G U . . .
H51 H 0.865828 0.945407 0.659204 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8498(9) 1.0818(8) 0.6355(6) 0.080(3) Uani 1 1 d G U . . .
H50 H 0.892316 1.084497 0.586904 0.096 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 P1 2.790(3) . ?
Lu1 P2 2.825(3) . ?
Lu1 P4 2.851(3) . ?
Lu1 P5 3.222(3) . ?
Lu1 O1 2.423(7) . ?
Lu1 N1 2.422(8) . ?
Lu1 N3 2.360(8) . ?
Lu1 N5 2.407(9) . ?
Lu2 P1 2.810(3) . ?
Lu2 P2 2.834(3) . ?
Lu2 P7 2.834(3) . ?
Lu2 O2 2.456(7) . ?
Lu2 N7 2.402(8) . ?
Lu2 N9 2.440(9) . ?
Lu2 N11 2.407(9) . ?
B1 H1 1.0000 . ?
B1 N2 1.575(15) . ?
B1 N4 1.536(13) . ?
B1 N6 1.567(15) . ?
B2 H2 1.0000 . ?
B2 N8 1.518(16) . ?
B2 N10 1.574(16) . ?
B2 N12 1.505(19) . ?
P1 P2 2.220(4) . ?
P1 P3 2.232(4) . ?
P2 P5 2.253(4) . ?
P3 P4 2.174(4) . ?
P3 P7 2.202(4) . ?
P4 P5 2.221(4) . ?
P5 P6 2.200(5) . ?
P6 P7 2.168(5) . ?
P6 C45 1.926(16) . ?
O1 C22 1.482(16) . ?
O1 C25 1.437(14) . ?
O2 C41 1.484(15) . ?
O2 C44 1.451(16) . ?
N1 H1A 1.0000 . ?
N1 N2 1.421(11) . ?
N1 C7 1.359(13) . ?
N2 C9 1.279(13) . ?
N3 N4 1.352(11) . ?
N3 C12 1.356(12) . ?
N4 C14 1.374(13) . ?
N5 N6 1.387(12) . ?
N5 C17 1.301(14) . ?
N6 C19 1.363(13) . ?
N7 N8 1.409(12) . ?
N7 C26 1.348(15) . ?
N8 C28 1.303(14) . ?
N9 N10 1.388(12) . ?
N9 C31 1.292(15) . ?
N10 C33 1.369(15) . ?
N11 N12 1.402(14) . ?
N11 C36 1.289(16) . ?
N12 C38 1.372(16) . ?
C7 C8 1.346(16) . ?
C7 C10 1.503(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(15) . ?
C9 C11 1.533(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.391(15) . ?
C12 C15 1.479(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(15) . ?
C14 C16 1.494(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.378(16) . ?
C17 C20 1.557(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.423(17) . ?
C19 C21 1.480(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.500(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.570(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.395(16) . ?
C26 C29 1.460(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(17) . ?
C28 C30 1.543(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(16) . ?
C31 C34 1.528(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.337(17) . ?
C33 C35 1.505(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.423(18) . ?
C36 C39 1.55(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.37(2) . ?
C38 C40 1.54(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.522(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.54(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.46(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.449(18) . ?
C49 H49 0.9500 . ?
C49 C48 1.3900 . ?
C49 C50 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C50 1.3900 . ?
C50 H50 0.9500 . ?

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
P1 Lu1 P2 46.58(8) . . ?
P1 Lu1 P4 72.96(8) . . ?
P1 Lu1 P5 72.04(8) . . ?
P2 Lu1 P4 75.50(8) . . ?
P2 Lu1 P5 43.13(8) . . ?
P4 Lu1 P5 42.35(8) . . ?
O1 Lu1 P1 123.15(19) . . ?
O1 Lu1 P2 78.95(19) . . ?
O1 Lu1 P4 113.2(2) . . ?
O1 Lu1 P5 78.50(19) . . ?
N1 Lu1 P1 92.7(2) . . ?
N1 Lu1 P2 139.3(2) . . ?
N1 Lu1 P4 94.8(2) . . ?
N1 Lu1 P5 136.7(2) . . ?
N1 Lu1 O1 139.0(3) . . ?
N3 Lu1 P1 109.0(2) . . ?
N3 Lu1 P2 114.0(2) . . ?
N3 Lu1 P4 169.0(2) . . ?
N3 Lu1 P5 148.6(2) . . ?
N3 Lu1 O1 75.2(3) . . ?
N3 Lu1 N1 74.5(3) . . ?
N3 Lu1 N5 87.0(3) . . ?
N5 Lu1 P1 159.5(2) . . ?
N5 Lu1 P2 138.6(2) . . ?
N5 Lu1 P4 89.0(2) . . ?
N5 Lu1 P5 101.2(2) . . ?
N5 Lu1 O1 72.4(3) . . ?
N5 Lu1 N1 79.1(3) . . ?
P1 Lu2 P2 46.33(8) . . ?
P1 Lu2 P7 74.90(8) . . ?
P7 Lu2 P2 80.89(8) . . ?
O2 Lu2 P1 127.7(2) . . ?
O2 Lu2 P2 81.6(2) . . ?
O2 Lu2 P7 105.3(2) . . ?
N7 Lu2 P1 106.1(2) . . ?
N7 Lu2 P2 100.1(2) . . ?
N7 Lu2 P7 178.9(2) . . ?
N7 Lu2 O2 74.5(3) . . ?
N7 Lu2 N9 79.9(3) . . ?
N7 Lu2 N11 85.6(3) . . ?
N9 Lu2 P1 86.5(2) . . ?
N9 Lu2 P2 131.5(2) . . ?
N9 Lu2 P7 99.8(2) . . ?
N9 Lu2 O2 141.6(3) . . ?
N11 Lu2 P1 157.3(3) . . ?
N11 Lu2 P2 152.1(3) . . ?
N11 Lu2 P7 93.3(2) . . ?
N11 Lu2 O2 73.7(3) . . ?
N11 Lu2 N9 76.3(3) . . ?
N2 B1 H1 108.8 . . ?
N4 B1 H1 108.8 . . ?
N4 B1 N2 109.5(9) . . ?
N4 B1 N6 111.3(9) . . ?
N6 B1 H1 108.8 . . ?
N6 B1 N2 109.5(8) . . ?
N8 B2 H2 108.4 . . ?
N8 B2 N10 110.8(10) . . ?
N10 B2 H2 108.4 . . ?
N12 B2 H2 108.4 . . ?
N12 B2 N8 112.9(11) . . ?
N12 B2 N10 107.9(9) . . ?
Lu1 P1 Lu2 134.82(10) . . ?
P2 P1 Lu1 67.52(10) . . ?
P2 P1 Lu2 67.42(10) . . ?
P2 P1 P3 98.78(14) . . ?
P3 P1 Lu1 92.36(11) . . ?
P3 P1 Lu2 91.27(11) . . ?
Lu1 P2 Lu2 132.04(10) . . ?
P1 P2 Lu1 65.90(10) . . ?
P1 P2 Lu2 66.25(10) . . ?
P1 P2 P5 105.17(15) . . ?
P5 P2 Lu1 77.89(11) . . ?
P5 P2 Lu2 111.96(13) . . ?
P4 P3 P1 99.13(14) . . ?
P4 P3 P7 107.22(17) . . ?
P7 P3 P1 101.39(15) . . ?
P3 P4 Lu1 91.99(11) . . ?
P3 P4 P5 95.03(15) . . ?
P5 P4 Lu1 77.81(11) . . ?
P2 P5 Lu1 58.98(10) . . ?
P4 P5 Lu1 59.84(10) . . ?
P4 P5 P2 101.90(16) . . ?
P6 P5 Lu1 141.75(15) . . ?
P6 P5 P2 97.89(16) . . ?
P6 P5 P4 101.76(17) . . ?
P7 P6 P5 102.53(17) . . ?
C45 P6 P5 101.3(6) . . ?
C45 P6 P7 103.4(5) . . ?
P3 P7 Lu2 91.27(12) . . ?
P6 P7 Lu2 94.76(14) . . ?
P6 P7 P3 104.04(17) . . ?
C22 O1 Lu1 133.2(7) . . ?
C25 O1 Lu1 126.3(6) . . ?
C25 O1 C22 100.5(9) . . ?
C41 O2 Lu2 122.6(7) . . ?
C44 O2 Lu2 130.8(7) . . ?
C44 O2 C41 106.7(9) . . ?
Lu1 N1 H1A 90.7 . . ?
N2 N1 Lu1 118.2(6) . . ?
N2 N1 H1A 90.7 . . ?
C7 N1 Lu1 140.7(7) . . ?
C7 N1 H1A 90.7 . . ?
C7 N1 N2 101.0(8) . . ?
N1 N2 B1 119.0(8) . . ?
C9 N2 B1 127.4(9) . . ?
C9 N2 N1 113.2(9) . . ?
N4 N3 Lu1 119.8(6) . . ?
N4 N3 C12 106.3(8) . . ?
C12 N3 Lu1 133.2(7) . . ?
N3 N4 B1 122.1(8) . . ?
N3 N4 C14 110.9(8) . . ?
C14 N4 B1 127.0(9) . . ?
N6 N5 Lu1 115.9(6) . . ?
C17 N5 Lu1 135.9(8) . . ?
C17 N5 N6 105.7(9) . . ?
N5 N6 B1 122.5(8) . . ?
C19 N6 B1 126.5(9) . . ?
C19 N6 N5 111.0(9) . . ?
N8 N7 Lu2 116.3(6) . . ?
C26 N7 Lu2 136.0(8) . . ?
C26 N7 N8 103.6(8) . . ?
N7 N8 B2 121.0(8) . . ?
C28 N8 B2 129.0(9) . . ?
C28 N8 N7 109.6(9) . . ?
N10 N9 Lu2 114.9(7) . . ?
C31 N9 Lu2 138.5(7) . . ?
C31 N9 N10 106.4(9) . . ?
N9 N10 B2 123.0(9) . . ?
C33 N10 B2 127.3(9) . . ?
C33 N10 N9 109.0(9) . . ?
N12 N11 Lu2 116.8(7) . . ?
C36 N11 Lu2 135.4(9) . . ?
C36 N11 N12 107.7(10) . . ?
N11 N12 B2 123.0(9) . . ?
C38 N12 B2 129.7(12) . . ?
C38 N12 N11 107.2(11) . . ?
N1 C7 C10 121.0(10) . . ?
C8 C7 N1 111.6(10) . . ?
C8 C7 C10 127.3(10) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.2(10) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 106.8(10) . . ?
N2 C9 C11 126.1(10) . . ?
C8 C9 C11 127.0(10) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 109.1(9) . . ?
N3 C12 C15 121.9(10) . . ?
C13 C12 C15 128.9(9) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 C12 107.4(9) . . ?
C14 C13 H13 126.3 . . ?
N4 C14 C16 123.0(10) . . ?
C13 C14 N4 106.1(9) . . ?
C13 C14 C16 130.9(10) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 112.8(11) . . ?
N5 C17 C20 123.1(10) . . ?
C18 C17 C20 124.1(10) . . ?
C17 C18 H18 127.3 . . ?
C17 C18 C19 105.3(10) . . ?
C19 C18 H18 127.3 . . ?
N6 C19 C18 105.2(10) . . ?
N6 C19 C21 125.6(11) . . ?
C18 C19 C21 129.2(11) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
O1 C22 C23 105.4(12) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 C24 105.5(12) . . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C23 C24 C25 102.4(11) . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
O1 C25 C24 106.9(10) . . ?
O1 C25 H25A 110.3 . . ?
O1 C25 H25B 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
N7 C26 C27 111.7(11) . . ?
N7 C26 C29 121.1(10) . . ?
C27 C26 C29 127.0(11) . . ?
C26 C27 H27 128.2 . . ?
C28 C27 C26 103.5(11) . . ?
C28 C27 H27 128.2 . . ?
N8 C28 C27 110.9(10) . . ?
N8 C28 C30 123.1(11) . . ?
C27 C28 C30 125.3(11) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 C32 110.4(10) . . ?
N9 C31 C34 125.8(10) . . ?
C32 C31 C34 123.7(11) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 C31 107.5(12) . . ?
C33 C32 H32 126.2 . . ?
N10 C33 C35 122.4(11) . . ?
C32 C33 N10 106.6(10) . . ?
C32 C33 C35 130.8(12) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N11 C36 C37 111.4(13) . . ?
N11 C36 C39 122.2(12) . . ?
C37 C36 C39 125.9(12) . . ?
C36 C37 H37 128.0 . . ?
C38 C37 C36 104.1(12) . . ?
C38 C37 H37 128.0 . . ?
N12 C38 C40 119.7(14) . . ?
C37 C38 N12 109.4(13) . . ?
C37 C38 C40 130.9(13) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C41 H41A 111.1 . . ?
O2 C41 H41B 111.1 . . ?
O2 C41 C42 103.3(11) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C41 C42 C43 105.2(12) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 C42 105.4(12) . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
O2 C44 C43 109.1(12) . . ?
O2 C44 H44A 109.9 . . ?
O2 C44 H44B 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
P6 C45 H45A 109.0 . . ?
P6 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 P6 113.1(11) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 C45 115.9(11) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 C45 124.1(11) . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?

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
Lu1 O1 C22 C23 -136.6(10) . . . . ?
Lu1 O1 C25 C24 140.8(8) . . . . ?
Lu1 N1 N2 B1 -12.5(10) . . . . ?
Lu1 N1 N2 C9 174.4(7) . . . . ?
Lu1 N1 C7 C8 -173.0(8) . . . . ?
Lu1 N1 C7 C10 3.3(16) . . . . ?
Lu1 N3 N4 B1 10.4(12) . . . . ?
Lu1 N3 N4 C14 -167.7(6) . . . . ?
Lu1 N3 C12 C13 166.4(7) . . . . ?
Lu1 N3 C12 C15 -9.7(15) . . . . ?
Lu1 N5 N6 B1 -19.6(11) . . . . ?
Lu1 N5 N6 C19 163.7(7) . . . . ?
Lu1 N5 C17 C18 -158.9(8) . . . . ?
Lu1 N5 C17 C20 20.6(18) . . . . ?
Lu2 O2 C41 C42 -146.7(10) . . . . ?
Lu2 O2 C44 C43 154.2(11) . . . . ?
Lu2 N7 N8 B2 -22.1(14) . . . . ?
Lu2 N7 N8 C28 165.1(8) . . . . ?
Lu2 N7 C26 C27 -154.6(10) . . . . ?
Lu2 N7 C26 C29 22(2) . . . . ?
Lu2 N9 N10 B2 -15.9(12) . . . . ?
Lu2 N9 N10 C33 173.0(7) . . . . ?
Lu2 N9 C31 C32 -171.3(8) . . . . ?
Lu2 N9 C31 C34 5.2(19) . . . . ?
Lu2 N11 N12 B2 -1.0(13) . . . . ?
Lu2 N11 N12 C38 -176.7(8) . . . . ?
Lu2 N11 C36 C37 173.7(10) . . . . ?
Lu2 N11 C36 C39 1(2) . . . . ?
B1 N2 C9 C8 -170.8(9) . . . . ?
B1 N2 C9 C11 11.2(16) . . . . ?
B1 N4 C14 C13 179.3(10) . . . . ?
B1 N4 C14 C16 0.6(16) . . . . ?
B1 N6 C19 C18 -176.0(9) . . . . ?
B1 N6 C19 C21 4.4(18) . . . . ?
B2 N8 C28 C27 -179.5(12) . . . . ?
B2 N8 C28 C30 10(2) . . . . ?
B2 N10 C33 C32 -169.2(11) . . . . ?
B2 N10 C33 C35 7.0(19) . . . . ?
B2 N12 C38 C37 -173.8(12) . . . . ?
B2 N12 C38 C40 9(2) . . . . ?
P6 C45 C46 C47 85.1(11) . . . . ?
P6 C45 C46 C51 -95.8(12) . . . . ?
O1 C22 C23 C24 -31.0(15) . . . . ?
O2 C41 C42 C43 -27.9(17) . . . . ?
N1 N2 C9 C8 1.6(11) . . . . ?
N1 N2 C9 C11 -176.3(9) . . . . ?
N1 C7 C8 C9 -3.7(12) . . . . ?
N2 B1 N4 N3 56.3(12) . . . . ?
N2 B1 N4 C14 -125.9(10) . . . . ?
N2 B1 N6 N5 -50.0(12) . . . . ?
N2 B1 N6 C19 126.1(10) . . . . ?
N2 N1 C7 C8 4.3(11) . . . . ?
N2 N1 C7 C10 -179.4(9) . . . . ?
N3 N4 C14 C13 -2.7(12) . . . . ?
N3 N4 C14 C16 178.6(9) . . . . ?
N3 C12 C13 C14 2.4(12) . . . . ?
N4 B1 N2 N1 -52.9(12) . . . . ?
N4 B1 N2 C9 119.2(11) . . . . ?
N4 B1 N6 N5 71.2(12) . . . . ?
N4 B1 N6 C19 -112.7(11) . . . . ?
N4 N3 C12 C13 -4.0(11) . . . . ?
N4 N3 C12 C15 179.9(9) . . . . ?
N5 N6 C19 C18 0.5(12) . . . . ?
N5 N6 C19 C21 -179.2(11) . . . . ?
N5 C17 C18 C19 -1.3(14) . . . . ?
N6 B1 N2 N1 69.3(10) . . . . ?
N6 B1 N2 C9 -118.6(11) . . . . ?
N6 B1 N4 N3 -64.9(12) . . . . ?
N6 B1 N4 C14 112.9(11) . . . . ?
N6 N5 C17 C18 1.6(13) . . . . ?
N6 N5 C17 C20 -179.0(10) . . . . ?
N7 N8 C28 C27 -7.4(15) . . . . ?
N7 N8 C28 C30 -178.4(12) . . . . ?
N7 C26 C27 C28 -4.7(16) . . . . ?
N8 B2 N10 N9 71.7(13) . . . . ?
N8 B2 N10 C33 -118.9(12) . . . . ?
N8 B2 N12 N11 -59.6(14) . . . . ?
N8 B2 N12 C38 115.2(14) . . . . ?
N8 N7 C26 C27 0.5(15) . . . . ?
N8 N7 C26 C29 177.1(11) . . . . ?
N9 N10 C33 C32 1.4(13) . . . . ?
N9 N10 C33 C35 177.6(11) . . . . ?
N9 C31 C32 C33 -1.9(14) . . . . ?
N10 B2 N8 N7 -46.2(15) . . . . ?
N10 B2 N8 C28 125.1(13) . . . . ?
N10 B2 N12 N11 63.2(13) . . . . ?
N10 B2 N12 C38 -122.0(13) . . . . ?
N10 N9 C31 C32 2.8(12) . . . . ?
N10 N9 C31 C34 179.2(10) . . . . ?
N11 N12 C38 C37 1.6(16) . . . . ?
N11 N12 C38 C40 -175.5(12) . . . . ?
N11 C36 C37 C38 5.2(17) . . . . ?
N12 B2 N8 N7 74.9(14) . . . . ?
N12 B2 N8 C28 -113.8(14) . . . . ?
N12 B2 N10 N9 -52.3(13) . . . . ?
N12 B2 N10 C33 117.1(12) . . . . ?
N12 N11 C36 C37 -4.3(16) . . . . ?
N12 N11 C36 C39 -176.7(12) . . . . ?
C7 N1 N2 B1 169.5(8) . . . . ?
C7 N1 N2 C9 -3.7(10) . . . . ?
C7 C8 C9 N2 1.2(12) . . . . ?
C7 C8 C9 C11 179.1(10) . . . . ?
C10 C7 C8 C9 -179.7(10) . . . . ?
C12 N3 N4 B1 -177.7(9) . . . . ?
C12 N3 N4 C14 4.2(11) . . . . ?
C12 C13 C14 N4 0.2(12) . . . . ?
C12 C13 C14 C16 178.7(11) . . . . ?
C15 C12 C13 C14 178.2(11) . . . . ?
C17 N5 N6 B1 175.4(9) . . . . ?
C17 N5 N6 C19 -1.2(12) . . . . ?
C17 C18 C19 N6 0.4(12) . . . . ?
C17 C18 C19 C21 -180.0(13) . . . . ?
C20 C17 C18 C19 179.3(11) . . . . ?
C22 O1 C25 C24 -39.6(12) . . . . ?
C22 C23 C24 C25 6.2(15) . . . . ?
C23 C24 C25 O1 21.2(14) . . . . ?
C25 O1 C22 C23 43.8(13) . . . . ?
C26 N7 N8 B2 176.9(11) . . . . ?
C26 N7 N8 C28 4.1(14) . . . . ?
C26 C27 C28 N8 7.3(16) . . . . ?
C26 C27 C28 C30 178.1(13) . . . . ?
C29 C26 C27 C28 179.1(13) . . . . ?
C31 N9 N10 B2 168.5(10) . . . . ?
C31 N9 N10 C33 -2.6(12) . . . . ?
C31 C32 C33 N10 0.2(14) . . . . ?
C31 C32 C33 C35 -175.5(14) . . . . ?
C34 C31 C32 C33 -178.5(11) . . . . ?
C36 N11 N12 B2 177.5(11) . . . . ?
C36 N11 N12 C38 1.7(14) . . . . ?
C36 C37 C38 N12 -3.9(17) . . . . ?
C36 C37 C38 C40 172.7(16) . . . . ?
C39 C36 C37 C38 177.2(15) . . . . ?
C41 O2 C44 C43 -25.1(18) . . . . ?
C41 C42 C43 C44 13(2) . . . . ?
C42 C43 C44 O2 7(2) . . . . ?
C44 O2 C41 C42 32.6(16) . . . . ?
C45 C46 C51 C50 -179.0(13) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C48 C47 C46 C45 179.1(12) . . . . ?
C48 C47 C46 C51 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C46 C51 C50 C49 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?

_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 -0.560 0.000 0.000 596.8 22.0 '0.48 TOLUENE'
2 0.000 0.000 0.500 61.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_71030d
_database_code_depnum_ccdc_archive 'CCDC 2016382'
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 P'
_chemical_formula_weight         304.35

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.988(5)
_cell_length_b                   9.693(4)
_cell_length_c                   16.198(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.234(7)
_cell_angle_gamma                90
_cell_volume                     1724.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    2690
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.85

_exptl_crystal_description       noodle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9674
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3034
_reflns_number_gt                2171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.6315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3034
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.63030(6) 0.98888(7) 0.24797(4) 0.0274(2) Uani 1 1 d . . . . .
C1 C 0.6424(3) 1.1613(3) 0.29838(17) 0.0332(6) Uani 1 1 d . . . . .
H1A H 0.6834 1.2251 0.2612 0.040 Uiso 1 1 calc R U . . .
H1B H 0.5604 1.1971 0.3075 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7117(2) 1.1569(2) 0.37990(15) 0.0267(6) Uani 1 1 d . . . . .
C3 C 0.8366(2) 1.1378(3) 0.38208(16) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.8776 1.1259 0.3322 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9023(3) 1.1357(3) 0.45548(16) 0.0334(6) Uani 1 1 d . . . . .
H4 H 0.9871 1.1222 0.4555 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8430(3) 1.1535(3) 0.52927(17) 0.0362(7) Uani 1 1 d . . . . .
H5 H 0.8873 1.1535 0.5795 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7186(3) 1.1713(3) 0.52866(17) 0.0399(7) Uani 1 1 d . . . . .
H6 H 0.6780 1.1816 0.5788 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6526(3) 1.1741(3) 0.45441(18) 0.0356(7) Uani 1 1 d . . . . .
H7 H 0.5679 1.1875 0.4545 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5011(3) 0.9218(3) 0.30833(16) 0.0323(6) Uani 1 1 d . . . . .
H8A H 0.5217 0.9297 0.3673 0.039 Uiso 1 1 calc R U . . .
H8B H 0.4294 0.9796 0.2971 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4687(2) 0.7729(3) 0.28913(15) 0.0288(6) Uani 1 1 d . . . . .
C10 C 0.5302(3) 0.6656(3) 0.33048(16) 0.0326(6) Uani 1 1 d . . . . .
H10 H 0.5912 0.6864 0.3702 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5019(3) 0.5292(3) 0.31332(18) 0.0378(7) Uani 1 1 d . . . . .
H11 H 0.5432 0.4582 0.3418 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4134(3) 0.4967(3) 0.25464(18) 0.0413(7) Uani 1 1 d . . . . .
H12 H 0.3943 0.4040 0.2431 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3536(3) 0.6018(3) 0.21326(19) 0.0439(8) Uani 1 1 d . . . . .
H13 H 0.2937 0.5805 0.1729 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3810(2) 0.7390(3) 0.23056(18) 0.0362(7) Uani 1 1 d . . . . .
H14 H 0.3391 0.8094 0.2019 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5469(3) 1.0417(3) 0.15165(16) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.5042 0.9616 0.1282 0.040 Uiso 1 1 calc R U . . .
H15B H 0.4858 1.1113 0.1652 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6314(3) 1.1000(3) 0.08812(15) 0.0304(6) Uani 1 1 d . . . . .
C17 C 0.6908(3) 1.0115(3) 0.03478(17) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.6781 0.9159 0.0389 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7680(3) 1.0613(3) -0.02398(18) 0.0466(8) Uani 1 1 d . . . . .
H18 H 0.8069 1.0001 -0.0599 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7883(3) 1.2016(3) -0.03010(17) 0.0420(8) Uani 1 1 d . . . . .
H19 H 0.8404 1.2359 -0.0705 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7323(3) 1.2907(3) 0.02273(18) 0.0407(7) Uani 1 1 d . . . . .
H20 H 0.7472 1.3860 0.0191 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6536(2) 1.2406(3) 0.08163(17) 0.0347(7) Uani 1 1 d . . . . .
H21 H 0.6151 1.3024 0.1174 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C8 1.859(3) . ?
P1 C1 1.864(3) . ?
P1 C15 1.864(3) . ?
C1 C2 1.510(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.385(4) . ?
C2 C7 1.393(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C14 1.377(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.391(4) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C21 1.389(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.371(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 P1 C1 97.56(13) . . ?
C8 P1 C15 99.73(13) . . ?
C1 P1 C15 98.60(13) . . ?
C2 C1 P1 112.81(18) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 118.3(2) . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 121.3(3) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 P1 113.79(17) . . ?
C9 C8 H8A 108.8 . . ?
P1 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
P1 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 119.9(2) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.8(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P1 112.02(19) . . ?
C16 C15 H15A 109.2 . . ?
P1 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
P1 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C21 C16 C17 118.2(3) . . ?
C21 C16 C15 122.0(2) . . ?
C17 C16 C15 119.8(2) . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?

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
C8 P1 C1 C2 80.9(2) . . . . ?
C15 P1 C1 C2 -178.0(2) . . . . ?
P1 C1 C2 C3 72.1(3) . . . . ?
P1 C1 C2 C7 -108.9(3) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C3 C4 178.9(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C1 C2 C7 C6 -179.2(2) . . . . ?
C1 P1 C8 C9 -175.4(2) . . . . ?
C15 P1 C8 C9 84.5(2) . . . . ?
P1 C8 C9 C14 -93.0(3) . . . . ?
P1 C8 C9 C10 85.9(3) . . . . ?
C14 C9 C10 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C10 C9 C14 C13 0.4(4) . . . . ?
C8 C9 C14 C13 179.3(2) . . . . ?
C12 C13 C14 C9 0.3(4) . . . . ?
C8 P1 C15 C16 -179.02(19) . . . . ?
C1 P1 C15 C16 81.7(2) . . . . ?
P1 C15 C16 C21 -93.7(3) . . . . ?
P1 C15 C16 C17 85.4(3) . . . . ?
C21 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C16 0.5(4) . . . . ?
C17 C16 C21 C20 0.6(4) . . . . ?
C15 C16 C21 C20 179.7(2) . . . . ?

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_mo_60105b
_database_code_depnum_ccdc_archive 'CCDC 2215423'
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H82 B2 N12 O2 P6 Y2'
_chemical_formula_weight         1460.70

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0538(18)
_cell_length_b                   14.006(2)
_cell_length_c                   14.040(2)
_cell_angle_alpha                95.369(3)
_cell_angle_beta                 90.527(3)
_cell_angle_gamma                100.145(3)
_cell_volume                     2129.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4364
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5831
_exptl_absorpt_correction_T_max  0.7726
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12531
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7429
_reflns_number_gt                4397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1400P)²+1.5646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7429
_refine_ls_number_parameters     412
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.95449(7) 0.83580(5) 0.88459(4) 0.0424(3) Uani 1 1 d . . .
B1 B 0.9076(9) 0.7892(7) 0.6367(6) 0.051(2) Uani 1 1 d . . .
O1 O 0.7879(6) 0.7260(4) 0.9483(3) 0.0644(16) Uani 1 1 d . . .
P1 P 0.9612(2) 0.95722(14) 1.05986(12) 0.0480(5) Uani 1 1 d . . .
P2 P 1.1380(2) 0.91277(18) 1.09514(15) 0.0638(6) Uani 1 1 d . . .
P3 P 1.1106(2) 0.77042(19) 1.01439(16) 0.0632(6) Uani 1 1 d D . .
N1 N 0.8002(6) 0.8382(5) 0.6808(4) 0.0543(17) Uani 1 1 d . . .
N2 N 0.7855(6) 0.8504(5) 0.7774(4) 0.0521(16) Uani 1 1 d . . .
N3 N 0.9090(6) 0.6928(5) 0.6776(4) 0.0534(16) Uani 1 1 d . . .
N4 N 0.9364(7) 0.6854(5) 0.7720(4) 0.0606(18) Uani 1 1 d . . .
N5 N 1.0333(6) 0.8564(5) 0.6581(4) 0.0530(16) Uani 1 1 d . . .
N6 N 1.0830(6) 0.8772(4) 0.7487(4) 0.0439(14) Uani 1 1 d . . .
C1 C 0.6945(12) 0.8564(11) 0.5297(7) 0.116(5) Uani 1 1 d . . .
H1A H 0.7686 0.8914 0.5056 0.174 Uiso 1 1 calc R . .
H1B H 0.6261 0.8855 0.5124 0.174 Uiso 1 1 calc R . .
H1C H 0.6818 0.7897 0.5026 0.174 Uiso 1 1 calc R . .
C2 C 0.7053(9) 0.8601(7) 0.6372(6) 0.068(2) Uani 1 1 d . . .
C3 C 0.6249(9) 0.8836(8) 0.7036(6) 0.079(3) Uani 1 1 d . . .
H3 H 0.5490 0.9006 0.6914 0.095 Uiso 1 1 calc R . .
C4 C 0.6754(7) 0.8778(6) 0.7922(6) 0.055(2) Uani 1 1 d . . .
C5 C 0.6241(8) 0.8888(7) 0.8904(7) 0.073(3) Uani 1 1 d . . .
H5A H 0.5905 0.8257 0.9094 0.109 Uiso 1 1 calc R . .
H5B H 0.5607 0.9275 0.8898 0.109 Uiso 1 1 calc R . .
H5C H 0.6885 0.9203 0.9350 0.109 Uiso 1 1 calc R . .
C6 C 0.8614(13) 0.5850(8) 0.5242(6) 0.108(4) Uani 1 1 d . . .
H6A H 0.7819 0.6010 0.5132 0.163 Uiso 1 1 calc R . .
H6B H 0.8597 0.5174 0.5037 0.163 Uiso 1 1 calc R . .
H6C H 0.9214 0.6244 0.4886 0.163 Uiso 1 1 calc R . .
C7 C 0.8944(10) 0.6036(6) 0.6270(6) 0.070(3) Uani 1 1 d . . .
C8 C 0.9145(10) 0.5404(6) 0.6920(6) 0.070(3) Uani 1 1 d . . .
H8 H 0.9097 0.4735 0.6787 0.084 Uiso 1 1 calc R . .
C9 C 0.9428(9) 0.5915(6) 0.7793(6) 0.061(2) Uani 1 1 d . . .
C10 C 0.9702(15) 0.5556(7) 0.8690(7) 0.113(5) Uani 1 1 d . . .
H10A H 1.0554 0.5501 0.8719 0.170 Uiso 1 1 calc R . .
H10B H 0.9203 0.4928 0.8734 0.170 Uiso 1 1 calc R . .
H10C H 0.9530 0.6002 0.9212 0.170 Uiso 1 1 calc R . .
C11 C 1.0951(12) 0.8794(9) 0.4889(6) 0.104(4) Uani 1 1 d . . .
H11A H 1.0741 0.8119 0.4653 0.155 Uiso 1 1 calc R . .
H11B H 1.1672 0.9090 0.4579 0.155 Uiso 1 1 calc R . .
H11C H 1.0281 0.9120 0.4758 0.155 Uiso 1 1 calc R . .
C12 C 1.1201(9) 0.8881(6) 0.5963(5) 0.059(2) Uani 1 1 d . . .
C13 C 1.2254(9) 0.9273(6) 0.6461(6) 0.065(2) Uani 1 1 d . . .
H13 H 1.3004 0.9534 0.6213 0.079 Uiso 1 1 calc R . .
C14 C 1.1989(7) 0.9206(6) 0.7389(5) 0.0494(19) Uani 1 1 d . . .
C15 C 1.2844(8) 0.9514(7) 0.8230(6) 0.069(2) Uani 1 1 d . . .
H15A H 1.2587 0.9115 0.8738 0.104 Uiso 1 1 calc R . .
H15B H 1.2835 1.0184 0.8444 0.104 Uiso 1 1 calc R . .
H15C H 1.3662 0.9441 0.8052 0.104 Uiso 1 1 calc R . .
C16 C 0.6920(9) 0.6563(8) 0.8955(6) 0.079(3) Uani 1 1 d . . .
H16A H 0.6470 0.6890 0.8529 0.095 Uiso 1 1 calc R . .
H16B H 0.7276 0.6072 0.8575 0.095 Uiso 1 1 calc R . .
C17 C 0.6120(13) 0.6122(10) 0.9644(10) 0.115(4) Uani 1 1 d U . .
H17 H 0.5315 0.5797 0.9538 0.138 Uiso 1 1 calc R . .
C18 C 0.6834(13) 0.6288(10) 1.0570(10) 0.116(4) Uani 1 1 d U . .
H18 H 0.6727 0.5905 1.1080 0.140 Uiso 1 1 calc R . .
C19 C 0.7736(10) 0.7175(8) 1.0508(6) 0.082(3) Uani 1 1 d . . .
H19A H 0.8512 0.7123 1.0810 0.098 Uiso 1 1 calc R . .
H19B H 0.7443 0.7736 1.0818 0.098 Uiso 1 1 calc R . .
C20 C 1.1168(10) 0.8886(7) 1.2228(6) 0.075(3) Uani 1 1 d . . .
H20A H 1.1876 0.8629 1.2434 0.090 Uiso 1 1 calc R . .
H20B H 1.1184 0.9507 1.2600 0.090 Uiso 1 1 calc R . .
C21 C 1.0035(9) 0.8206(7) 1.2490(5) 0.061(2) Uani 1 1 d . . .
C22 C 0.9004(10) 0.8575(8) 1.2711(5) 0.070(3) Uani 1 1 d . . .
H22 H 0.8996 0.9234 1.2683 0.084 Uiso 1 1 calc R . .
C23 C 0.7951(11) 0.7952(10) 1.2981(6) 0.084(3) Uani 1 1 d . . .
H23 H 0.7261 0.8211 1.3166 0.101 Uiso 1 1 calc R . .
C24 C 0.7922(12) 0.6998(10) 1.2976(6) 0.085(3) Uani 1 1 d . . .
H24 H 0.7210 0.6586 1.3127 0.102 Uiso 1 1 calc R . .
C25 C 0.8993(13) 0.6627(8) 1.2737(6) 0.085(3) Uani 1 1 d . . .
H25 H 0.8995 0.5965 1.2748 0.102 Uiso 1 1 calc R . .
C26 C 1.0005(10) 0.7213(6) 1.2494(5) 0.062(2) Uani 1 1 d . . .
H26 H 1.0700 0.6952 1.2325 0.074 Uiso 1 1 calc R . .
C27 C 1.2741(10) 0.7528(10) 0.9811(8) 0.103(4) Uani 1 1 d DU . .
H27A H 1.2728 0.6937 0.9389 0.123 Uiso 1 1 calc R . .
H27B H 1.3172 0.8079 0.9507 0.123 Uiso 1 1 calc R . .
C28 C 1.3359(13) 0.7452(11) 1.0835(9) 0.121(4) Uani 1 1 d DU . .
C29 C 1.4148(15) 0.8150(12) 1.1339(12) 0.135(5) Uani 1 1 d U . .
H29 H 1.4419 0.8692 1.1011 0.162 Uiso 1 1 calc R . .
C30 C 1.4647(16) 0.8223(13) 1.2271(12) 0.145(5) Uani 1 1 d U . .
H30 H 1.5170 0.8775 1.2548 0.174 Uiso 1 1 calc R . .
C31 C 1.4276(19) 0.7368(16) 1.2752(16) 0.182(7) Uani 1 1 d U . .
H31 H 1.4482 0.7346 1.3393 0.218 Uiso 1 1 calc R . .
C32 C 1.3573(18) 0.6551(15) 1.2197(14) 0.162(6) Uani 1 1 d U . .
H32 H 1.3391 0.5954 1.2451 0.195 Uiso 1 1 calc R . .
C33 C 1.3180(14) 0.6635(12) 1.1331(11) 0.130(5) Uani 1 1 d U . .
H33 H 1.2724 0.6074 1.1011 0.156 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.417(5) . ?
Y1 N2 2.436(6) . ?
Y1 N6 2.441(6) . ?
Y1 N4 2.490(6) . ?
Y1 P3 2.820(2) . ?
Y1 P1 2.8497(19) . ?
Y1 P1 2.914(2) 2_777 ?
B1 N3 1.519(11) . ?
B1 N5 1.544(12) . ?
B1 N1 1.577(12) . ?
O1 C16 1.454(10) . ?
O1 C19 1.464(9) . ?
P1 P2 2.218(3) . ?
P1 P1 2.244(4) 2_777 ?
P1 Y1 2.914(2) 2_777 ?
P2 C20 1.864(9) . ?
P2 P3 2.170(3) . ?
P3 C27 1.922(11) . ?
N1 C2 1.307(11) . ?
N1 N2 1.366(8) . ?
N2 C4 1.351(10) . ?
N3 C7 1.360(10) . ?
N3 N4 1.374(9) . ?
N4 C9 1.344(10) . ?
N5 C12 1.344(10) . ?
N5 N6 1.367(8) . ?
N6 C14 1.331(9) . ?
C1 C2 1.509(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.351(13) . ?
C3 C4 1.375(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.500(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.474(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.373(12) . ?
C8 C9 1.364(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.447(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.521(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.353(12) . ?
C13 C14 1.347(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.489(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.426(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.492(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.459(16) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.504(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.358(12) . ?
C21 C26 1.387(12) . ?
C22 C23 1.404(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.330(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.405(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.333(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.607(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.333(19) . ?
C28 C33 1.380(19) . ?
C29 C30 1.40(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.43(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.42(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.31(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 N2 79.3(2) . . ?
O1 Y1 N6 148.06(18) . . ?
N2 Y1 N6 84.4(2) . . ?
O1 Y1 N4 76.8(2) . . ?
N2 Y1 N4 77.2(2) . . ?
N6 Y1 N4 72.9(2) . . ?
O1 Y1 P3 86.76(16) . . ?
N2 Y1 P3 164.67(17) . . ?
N6 Y1 P3 104.80(15) . . ?
N4 Y1 P3 93.58(18) . . ?
O1 Y1 P1 87.73(13) . . ?
N2 Y1 P1 112.91(15) . . ?
N6 Y1 P1 124.04(14) . . ?
N4 Y1 P1 159.78(16) . . ?
P3 Y1 P1 72.38(7) . . ?
O1 Y1 P1 128.72(14) . 2_777 ?
N2 Y1 P1 97.96(16) . 2_777 ?
N6 Y1 P1 80.46(14) . 2_777 ?
N4 Y1 P1 153.27(16) . 2_777 ?
P3 Y1 P1 95.67(7) . 2_777 ?
P1 Y1 P1 45.81(7) . 2_777 ?
N3 B1 N5 109.1(7) . . ?
N3 B1 N1 110.2(6) . . ?
N5 B1 N1 110.9(6) . . ?
C16 O1 C19 109.1(6) . . ?
C16 O1 Y1 127.9(4) . . ?
C19 O1 Y1 123.0(5) . . ?
P2 P1 P1 94.03(14) . 2_777 ?
P2 P1 Y1 87.73(9) . . ?
P1 P1 Y1 68.61(9) 2_777 . ?
P2 P1 Y1 95.33(10) . 2_777 ?
P1 P1 Y1 65.58(9) 2_777 2_777 ?
Y1 P1 Y1 134.19(7) . 2_777 ?
C20 P2 P3 105.5(3) . . ?
C20 P2 P1 101.4(4) . . ?
P3 P2 P1 99.43(12) . . ?
C27 P3 P2 103.9(4) . . ?
C27 P3 Y1 121.6(4) . . ?
P2 P3 Y1 89.44(10) . . ?
C2 N1 N2 109.1(7) . . ?
C2 N1 B1 128.7(7) . . ?
N2 N1 B1 121.5(6) . . ?
C4 N2 N1 107.5(6) . . ?
C4 N2 Y1 133.0(5) . . ?
N1 N2 Y1 119.1(5) . . ?
C7 N3 N4 110.2(6) . . ?
C7 N3 B1 126.2(6) . . ?
N4 N3 B1 123.4(6) . . ?
C9 N4 N3 106.6(6) . . ?
C9 N4 Y1 135.9(5) . . ?
N3 N4 Y1 117.5(5) . . ?
C12 N5 N6 108.2(6) . . ?
C12 N5 B1 128.6(6) . . ?
N6 N5 B1 122.1(6) . . ?
C14 N6 N5 105.9(6) . . ?
C14 N6 Y1 134.9(5) . . ?
N5 N6 Y1 119.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.8(8) . . ?
N1 C2 C1 122.4(9) . . ?
C3 C2 C1 128.9(9) . . ?
C2 C3 C4 107.8(8) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N2 C4 C3 106.8(7) . . ?
N2 C4 C5 121.9(7) . . ?
C3 C4 C5 131.1(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 105.5(7) . . ?
N3 C7 C6 124.4(8) . . ?
C8 C7 C6 130.2(8) . . ?
C9 C8 C7 109.0(7) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N4 C9 C8 108.7(7) . . ?
N4 C9 C10 122.6(7) . . ?
C8 C9 C10 128.7(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 108.9(7) . . ?
N5 C12 C11 122.4(9) . . ?
C13 C12 C11 128.7(8) . . ?
C14 C13 C12 105.7(8) . . ?
C14 C13 H13 127.2 . . ?
C12 C13 H13 127.2 . . ?
N6 C14 C13 111.3(7) . . ?
N6 C14 C15 121.6(7) . . ?
C13 C14 C15 127.1(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 O1 107.0(8) . . ?
C17 C16 H16A 110.3 . . ?
O1 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
O1 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C16 C17 C18 106.3(12) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
C19 C18 C17 105.7(11) . . ?
C19 C18 H18 127.2 . . ?
C17 C18 H18 127.2 . . ?
C18 C19 O1 105.1(8) . . ?
C18 C19 H19A 110.7 . . ?
O1 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
O1 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C21 C20 P2 118.9(6) . . ?
C21 C20 H20A 107.6 . . ?
P2 C20 H20A 107.6 . . ?
C21 C20 H20B 107.6 . . ?
P2 C20 H20B 107.6 . . ?
H20A C20 H20B 107.0 . . ?
C22 C21 C26 119.1(10) . . ?
C22 C21 C20 119.0(9) . . ?
C26 C21 C20 121.9(9) . . ?
C21 C22 C23 119.5(10) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.2(11) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.5(11) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.9(11) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 120.8(10) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 P3 102.3(8) . . ?
C28 C27 H27A 111.3 . . ?
P3 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
P3 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C33 108.4(14) . . ?
C29 C28 C27 126.3(14) . . ?
C33 C28 C27 125.3(14) . . ?
C28 C29 C30 132.2(17) . . ?
C28 C29 H29 113.9 . . ?
C30 C29 H29 113.9 . . ?
C29 C30 C31 113.6(18) . . ?
C29 C30 H30 123.2 . . ?
C31 C30 H30 123.2 . . ?
C32 C31 C30 116(2) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 128.1(18) . . ?
C32 C33 H33 116.0 . . ?
C28 C33 H33 116.0 . . ?

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 Y1 O1 C16 41.5(8) . . . . ?
N6 Y1 O1 C16 -19.1(10) . . . . ?
N4 Y1 O1 C16 -37.8(8) . . . . ?
P3 Y1 O1 C16 -132.2(8) . . . . ?
P1 Y1 O1 C16 155.3(8) . . . . ?
P1 Y1 O1 C16 133.1(7) 2_777 . . . ?
N2 Y1 O1 C19 -141.8(7) . . . . ?
N6 Y1 O1 C19 157.6(7) . . . . ?
N4 Y1 O1 C19 138.9(7) . . . . ?
P3 Y1 O1 C19 44.5(7) . . . . ?
P1 Y1 O1 C19 -28.0(7) . . . . ?
P1 Y1 O1 C19 -50.2(8) 2_777 . . . ?
O1 Y1 P1 P2 109.04(17) . . . . ?
N2 Y1 P1 P2 -173.63(18) . . . . ?
N6 Y1 P1 P2 -74.53(19) . . . . ?
N4 Y1 P1 P2 69.5(5) . . . . ?
P3 Y1 P1 P2 21.72(9) . . . . ?
P1 Y1 P1 P2 -95.23(14) 2_777 . . . ?
O1 Y1 P1 P1 -155.73(19) . . . 2_777 ?
N2 Y1 P1 P1 -78.4(2) . . . 2_777 ?
N6 Y1 P1 P1 20.7(2) . . . 2_777 ?
N4 Y1 P1 P1 164.7(5) . . . 2_777 ?
P3 Y1 P1 P1 116.95(13) . . . 2_777 ?
O1 Y1 P1 Y1 -155.73(19) . . . 2_777 ?
N2 Y1 P1 Y1 -78.4(2) . . . 2_777 ?
N6 Y1 P1 Y1 20.7(2) . . . 2_777 ?
N4 Y1 P1 Y1 164.7(5) . . . 2_777 ?
P3 Y1 P1 Y1 116.95(13) . . . 2_777 ?
P1 Y1 P1 Y1 0.0 2_777 . . 2_777 ?
P1 P1 P2 C20 155.9(3) 2_777 . . . ?
Y1 P1 P2 C20 -135.8(3) . . . . ?
Y1 P1 P2 C20 90.0(3) 2_777 . . . ?
P1 P1 P2 P3 -96.04(14) 2_777 . . . ?
Y1 P1 P2 P3 -27.68(10) . . . . ?
Y1 P1 P2 P3 -161.86(10) 2_777 . . . ?
C20 P2 P3 C27 -104.8(5) . . . . ?
P1 P2 P3 C27 150.5(4) . . . . ?
C20 P2 P3 Y1 132.7(4) . . . . ?
P1 P2 P3 Y1 27.98(10) . . . . ?
O1 Y1 P3 C27 143.2(5) . . . . ?
N2 Y1 P3 C27 119.1(7) . . . . ?
N6 Y1 P3 C27 -6.6(5) . . . . ?
N4 Y1 P3 C27 66.7(5) . . . . ?
P1 Y1 P3 C27 -128.2(5) . . . . ?
P1 Y1 P3 C27 -88.2(5) 2_777 . . . ?
O1 Y1 P3 P2 -110.85(16) . . . . ?
N2 Y1 P3 P2 -134.9(6) . . . . ?
N6 Y1 P3 P2 99.36(16) . . . . ?
N4 Y1 P3 P2 172.64(18) . . . . ?
P1 Y1 P3 P2 -22.21(9) . . . . ?
P1 Y1 P3 P2 17.76(10) 2_777 . . . ?
N3 B1 N1 C2 -118.4(9) . . . . ?
N5 B1 N1 C2 120.7(9) . . . . ?
N3 B1 N1 N2 51.0(9) . . . . ?
N5 B1 N1 N2 -69.9(9) . . . . ?
C2 N1 N2 C4 1.9(9) . . . . ?
B1 N1 N2 C4 -169.4(7) . . . . ?
C2 N1 N2 Y1 -172.7(6) . . . . ?
B1 N1 N2 Y1 16.0(8) . . . . ?
O1 Y1 N2 C4 58.5(7) . . . . ?
N6 Y1 N2 C4 -149.1(8) . . . . ?
N4 Y1 N2 C4 137.2(8) . . . . ?
P3 Y1 N2 C4 83.0(10) . . . . ?
P1 Y1 N2 C4 -24.4(8) . . . . ?
P1 Y1 N2 C4 -69.6(7) 2_777 . . . ?
O1 Y1 N2 N1 -128.6(5) . . . . ?
N6 Y1 N2 N1 23.8(5) . . . . ?
N4 Y1 N2 N1 -49.9(5) . . . . ?
P3 Y1 N2 N1 -104.1(7) . . . . ?
P1 Y1 N2 N1 148.5(5) . . . . ?
P1 Y1 N2 N1 103.3(5) 2_777 . . . ?
N5 B1 N3 C7 -118.6(9) . . . . ?
N1 B1 N3 C7 119.5(9) . . . . ?
N5 B1 N3 N4 55.4(9) . . . . ?
N1 B1 N3 N4 -66.5(10) . . . . ?
C7 N3 N4 C9 2.0(10) . . . . ?
B1 N3 N4 C9 -172.9(8) . . . . ?
C7 N3 N4 Y1 -176.0(6) . . . . ?
B1 N3 N4 Y1 9.2(10) . . . . ?
O1 Y1 N4 C9 -57.9(9) . . . . ?
N2 Y1 N4 C9 -139.7(9) . . . . ?
N6 Y1 N4 C9 132.3(9) . . . . ?
P3 Y1 N4 C9 27.9(9) . . . . ?
P1 Y1 N4 C9 -17.1(13) . . . . ?
P1 Y1 N4 C9 138.0(7) 2_777 . . . ?
O1 Y1 N4 N3 119.3(6) . . . . ?
N2 Y1 N4 N3 37.5(5) . . . . ?
N6 Y1 N4 N3 -50.5(5) . . . . ?
P3 Y1 N4 N3 -154.9(5) . . . . ?
P1 Y1 N4 N3 160.1(4) . . . . ?
P1 Y1 N4 N3 -44.7(8) 2_777 . . . ?
N3 B1 N5 C12 112.5(9) . . . . ?
N1 B1 N5 C12 -126.0(8) . . . . ?
N3 B1 N5 N6 -54.0(9) . . . . ?
N1 B1 N5 N6 67.5(9) . . . . ?
C12 N5 N6 C14 -0.3(8) . . . . ?
B1 N5 N6 C14 168.6(7) . . . . ?
C12 N5 N6 Y1 178.4(5) . . . . ?
B1 N5 N6 Y1 -12.7(9) . . . . ?
O1 Y1 N6 C14 -148.4(6) . . . . ?
N2 Y1 N6 C14 152.3(7) . . . . ?
N4 Y1 N6 C14 -129.4(7) . . . . ?
P3 Y1 N6 C14 -40.2(7) . . . . ?
P1 Y1 N6 C14 38.3(7) . . . . ?
P1 Y1 N6 C14 53.2(7) 2_777 . . . ?
O1 Y1 N6 N5 33.4(7) . . . . ?
N2 Y1 N6 N5 -25.9(5) . . . . ?
N4 Y1 N6 N5 52.4(5) . . . . ?
P3 Y1 N6 N5 141.6(5) . . . . ?
P1 Y1 N6 N5 -139.9(4) . . . . ?
P1 Y1 N6 N5 -125.0(5) 2_777 . . . ?
N2 N1 C2 C3 -2.1(10) . . . . ?
B1 N1 C2 C3 168.4(8) . . . . ?
N2 N1 C2 C1 178.7(9) . . . . ?
B1 N1 C2 C1 -10.9(15) . . . . ?
N1 C2 C3 C4 1.5(12) . . . . ?
C1 C2 C3 C4 -179.3(11) . . . . ?
N1 N2 C4 C3 -0.9(10) . . . . ?
Y1 N2 C4 C3 172.6(7) . . . . ?
N1 N2 C4 C5 174.4(7) . . . . ?
Y1 N2 C4 C5 -12.1(12) . . . . ?
C2 C3 C4 N2 -0.3(11) . . . . ?
C2 C3 C4 C5 -175.0(9) . . . . ?
N4 N3 C7 C8 -0.6(11) . . . . ?
B1 N3 C7 C8 174.1(8) . . . . ?
N4 N3 C7 C6 178.5(10) . . . . ?
B1 N3 C7 C6 -6.9(16) . . . . ?
N3 C7 C8 C9 -1.1(12) . . . . ?
C6 C7 C8 C9 180.0(12) . . . . ?
N3 N4 C9 C8 -2.6(10) . . . . ?
Y1 N4 C9 C8 174.8(7) . . . . ?
N3 N4 C9 C10 -180.0(10) . . . . ?
Y1 N4 C9 C10 -2.6(16) . . . . ?
C7 C8 C9 N4 2.4(12) . . . . ?
C7 C8 C9 C10 179.5(12) . . . . ?
N6 N5 C12 C13 1.1(9) . . . . ?
B1 N5 C12 C13 -166.8(8) . . . . ?
N6 N5 C12 C11 -178.1(8) . . . . ?
B1 N5 C12 C11 13.9(14) . . . . ?
N5 C12 C13 C14 -1.5(10) . . . . ?
C11 C12 C13 C14 177.7(9) . . . . ?
N5 N6 C14 C13 -0.6(9) . . . . ?
Y1 N6 C14 C13 -179.0(6) . . . . ?
N5 N6 C14 C15 -177.9(7) . . . . ?
Y1 N6 C14 C15 3.7(12) . . . . ?
C12 C13 C14 N6 1.3(10) . . . . ?
C12 C13 C14 C15 178.4(8) . . . . ?
C19 O1 C16 C17 5.8(12) . . . . ?
Y1 O1 C16 C17 -177.2(7) . . . . ?
O1 C16 C17 C18 -20.0(14) . . . . ?
C16 C17 C18 C19 27.0(14) . . . . ?
C17 C18 C19 O1 -22.9(13) . . . . ?
C16 O1 C19 C18 11.0(12) . . . . ?
Y1 O1 C19 C18 -166.2(7) . . . . ?
P3 P2 C20 C21 -50.6(8) . . . . ?
P1 P2 C20 C21 52.6(8) . . . . ?
P2 C20 C21 C22 -88.6(9) . . . . ?
P2 C20 C21 C26 90.1(9) . . . . ?
C26 C21 C22 C23 3.0(11) . . . . ?
C20 C21 C22 C23 -178.4(7) . . . . ?
C21 C22 C23 C24 -3.6(13) . . . . ?
C22 C23 C24 C25 3.0(14) . . . . ?
C23 C24 C25 C26 -1.8(14) . . . . ?
C24 C25 C26 C21 1.3(13) . . . . ?
C22 C21 C26 C25 -1.9(12) . . . . ?
C20 C21 C26 C25 179.5(8) . . . . ?
P2 P3 C27 C28 66.8(9) . . . . ?
Y1 P3 C27 C28 164.9(7) . . . . ?
P3 C27 C28 C29 -103.1(16) . . . . ?
P3 C27 C28 C33 78.6(16) . . . . ?
C33 C28 C29 C30 -10(3) . . . . ?
C27 C28 C29 C30 171.9(15) . . . . ?
C28 C29 C30 C31 3(3) . . . . ?
C29 C30 C31 C32 6(3) . . . . ?
C30 C31 C32 C33 -8(3) . . . . ?
C31 C32 C33 C28 0(3) . . . . ?
C29 C28 C33 C32 8(3) . . . . ?
C27 C28 C33 C32 -173.8(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.128

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.581 0.500 546 114 ' '
_platon_squeeze_details          
; 
;

####################################################################### 
# 
# 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_161229fd1
_database_code_depnum_ccdc_archive 'CCDC 2016387'
loop_
_audit_author_name
_audit_author_address
'Zhang Fangjun'
;Wenzhou Medical University
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H67 B2 Lu2 N12 O2 P7'
_chemical_formula_sum            'C45 H67 B2 Lu2 N12 O2 P7'
_chemical_formula_weight         1396.45
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -6.6179 4.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.5096(4)
_cell_length_b                   16.6816(8)
_cell_length_c                   17.3872(7)
_cell_angle_alpha                96.505(2)
_cell_angle_beta                 102.830(2)
_cell_angle_gamma                102.311(2)
_cell_volume                     3134.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      4.06
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.330
_exptl_absorpt_coefficient_mu    7.913
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19345
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.080
_diffrn_reflns_theta_max         65.080
_diffrn_reflns_theta_min         3.480
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7333
_reflns_number_total             10599
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.233
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     3520
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46
 1.56 with sigma of 0.02
 C46-C51 \\sim C46A-C51A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 P6-C45 \\sim P6-C45A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 P6-C46 \\sim P6-C46A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C45-C51 \\sim C45A-C51A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4.5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 4.5A
4. Others
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=FVAR(1)
 Fixed Sof: P5(0.5) P6(0.5) P5'(0.5) P6'(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
 C45A(H45C,H45D)
5.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C8(H8), C13(H13), C18(H18),
 C27(H27), C32(H32), C37(H37), C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A),
 C51A(H51A)
5.d Fitted hexagon refined as free rotating group:
 C46(C47,C48,C49,C50,C51), C46A(C47A,C48A,C49A,C50A,C51A)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.31433(5) 0.42701(4) 0.19371(3) 0.0586(2) Uani 1 1 d . U . . .
Lu2 Lu 0.42359(6) 0.14538(4) 0.24552(4) 0.0631(2) Uani 1 1 d . U . . .
P1 P 0.3271(3) 0.2608(2) 0.15892(19) 0.0623(7) Uani 1 1 d . U . . .
P2 P 0.4324(3) 0.3186(2) 0.28214(18) 0.0602(7) Uani 1 1 d . U . . .
P3 P 0.1427(3) 0.2161(3) 0.1806(2) 0.0741(8) Uani 1 1 d . U . . .
P4 P 0.1167(3) 0.3308(3) 0.2397(2) 0.0827(9) Uani 1 1 d . U . . .
P5 P 0.2862(7) 0.3373(5) 0.3440(4) 0.0753(12) Uani 0.5 1 d . U P A -1
P6 P 0.2530(7) 0.2140(6) 0.3819(5) 0.0811(13) Uani 0.5 1 d . U P A -1
C45 C 0.116(3) 0.2113(15) 0.4237(18) 0.0879(18) Uani 0.494(8) 1 d D U P A -1
H45A H 0.134386 0.258868 0.467699 0.106 Uiso 0.494(8) 1 calc R U P A -1
H45B H 0.045418 0.216145 0.381415 0.106 Uiso 0.494(8) 1 calc R U P A -1
C46 C 0.0821(17) 0.1295(11) 0.4551(11) 0.089(2) Uani 0.494(8) 1 d DG U P A -1
C47 C -0.0342(16) 0.0765(13) 0.4241(11) 0.092(2) Uani 0.494(8) 1 d DG U P A -1
H47 H -0.087706 0.086218 0.377896 0.110 Uiso 0.494(8) 1 calc R U P A -1
C48 C -0.0723(14) 0.0091(13) 0.4606(13) 0.094(3) Uani 0.494(8) 1 d DG U P A -1
H48 H -0.151830 -0.027119 0.439384 0.113 Uiso 0.494(8) 1 calc R U P A -1
C49 C 0.0059(17) -0.0051(12) 0.5281(13) 0.095(3) Uani 0.494(8) 1 d DG U P A -1
H49 H -0.020154 -0.051157 0.553110 0.114 Uiso 0.494(8) 1 calc R U P A -1
C50 C 0.1222(15) 0.0479(13) 0.5592(10) 0.094(3) Uani 0.494(8) 1 d DG U P A -1
H50 H 0.175649 0.038142 0.605349 0.113 Uiso 0.494(8) 1 calc R U P A -1
C51 C 0.1603(14) 0.1152(11) 0.5227(11) 0.091(2) Uani 0.494(8) 1 d DG U P A -1
H51 H 0.239776 0.151480 0.543863 0.109 Uiso 0.494(8) 1 calc R U P A -1
P7 P 0.1872(4) 0.1419(3) 0.2739(2) 0.0848(9) Uani 1 1 d . U . . .
P5' P 0.3155(7) 0.2646(5) 0.3603(4) 0.0763(12) Uani 0.5 1 d . U P A 2
P6' P 0.2035(7) 0.3541(5) 0.3567(5) 0.0801(13) Uani 0.5 1 d . U P A 2
B1 B 0.2968(13) 0.5778(11) 0.0736(9) 0.0662(15) Uani 1 1 d . U . . .
H1 H 0.292431 0.622158 0.039727 0.079 Uiso 1 1 calc R U . . .
B2 B 0.5396(15) -0.0178(11) 0.1841(10) 0.0757(16) Uani 1 1 d . U . . .
H2 H 0.573837 -0.065017 0.166498 0.091 Uiso 1 1 calc R U . . .
C7 C 0.5821(11) 0.5189(9) 0.1492(7) 0.0662(16) Uani 1 1 d . U . . .
C8 C 0.6242(11) 0.5780(9) 0.1049(7) 0.066(2) Uani 1 1 d . U . . .
H8 H 0.706210 0.596223 0.100745 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5265(11) 0.6043(9) 0.0692(7) 0.0646(17) Uani 1 1 d . U . . .
C10 C 0.6519(12) 0.4703(9) 0.1996(9) 0.078(3) Uani 1 1 d . U . . .
H10A H 0.652684 0.486559 0.255665 0.117 Uiso 1 1 calc R U . . .
H10B H 0.736456 0.481338 0.193989 0.117 Uiso 1 1 calc R U . . .
H10C H 0.612606 0.410768 0.182354 0.117 Uiso 1 1 calc R U . . .
C11 C 0.5222(13) 0.6662(9) 0.0150(8) 0.075(3) Uani 1 1 d . U . . .
H11A H 0.484592 0.709004 0.035109 0.113 Uiso 1 1 calc R U . . .
H11B H 0.473140 0.638554 -0.038662 0.113 Uiso 1 1 calc R U . . .
H11C H 0.605830 0.692191 0.012706 0.113 Uiso 1 1 calc R U . . .
C12 C 0.1178(11) 0.3639(9) -0.0039(8) 0.0693(17) Uani 1 1 d . U . . .
C13 C 0.0697(12) 0.4043(10) -0.0642(8) 0.071(2) Uani 1 1 d . U . . .
H13 H 0.009242 0.378353 -0.112342 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1220(11) 0.4849(9) -0.0438(7) 0.0662(18) Uani 1 1 d . U . . .
C15 C 0.0875(14) 0.2775(10) -0.0010(9) 0.090(3) Uani 1 1 d . U . . .
H15A H 0.163138 0.258490 0.013417 0.135 Uiso 1 1 calc R U . . .
H15B H 0.037705 0.246981 -0.053538 0.135 Uiso 1 1 calc R U . . .
H15C H 0.040747 0.267379 0.039173 0.135 Uiso 1 1 calc R U . . .
C16 C 0.1023(13) 0.5558(10) -0.0860(8) 0.078(3) Uani 1 1 d . U . . .
H16A H 0.069696 0.593411 -0.053914 0.117 Uiso 1 1 calc R U . . .
H16B H 0.043603 0.534363 -0.138237 0.117 Uiso 1 1 calc R U . . .
H16C H 0.180703 0.586089 -0.093559 0.117 Uiso 1 1 calc R U . . .
C17 C 0.1949(12) 0.5896(9) 0.2583(8) 0.0695(15) Uani 1 1 d . U . . .
C18 C 0.2011(12) 0.6692(9) 0.2483(8) 0.070(2) Uani 1 1 d . U . . .
H18 H 0.180771 0.710731 0.281251 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2432(12) 0.6784(9) 0.1801(8) 0.0684(16) Uani 1 1 d . U . . .
C20 C 0.1536(13) 0.5474(10) 0.3232(8) 0.082(3) Uani 1 1 d . U . . .
H20A H 0.104406 0.579082 0.347431 0.123 Uiso 1 1 calc R U . . .
H20B H 0.225787 0.544817 0.364312 0.123 Uiso 1 1 calc R U . . .
H20C H 0.103896 0.490860 0.300180 0.123 Uiso 1 1 calc R U . . .
C21 C 0.2648(13) 0.7521(9) 0.1398(8) 0.077(3) Uani 1 1 d . U . . .
H21A H 0.345944 0.760715 0.128713 0.116 Uiso 1 1 calc R U . . .
H21B H 0.261210 0.801486 0.174763 0.116 Uiso 1 1 calc R U . . .
H21C H 0.201378 0.742830 0.089475 0.116 Uiso 1 1 calc R U . . .
C22 C 0.5094(13) 0.5128(9) 0.3875(8) 0.0767(17) Uani 1 1 d . U . . .
H22A H 0.594133 0.506939 0.390802 0.092 Uiso 1 1 calc R U . . .
H22B H 0.461450 0.462627 0.401924 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5101(15) 0.5894(10) 0.4404(9) 0.087(2) Uani 1 1 d . U . . .
H23A H 0.582022 0.603900 0.487323 0.104 Uiso 1 1 calc R U . . .
H23B H 0.434068 0.582260 0.459347 0.104 Uiso 1 1 calc R U . . .
C24 C 0.5171(14) 0.6551(10) 0.3881(8) 0.081(2) Uani 1 1 d . U . . .
H24A H 0.452092 0.685099 0.390157 0.098 Uiso 1 1 calc R U . . .
H24B H 0.598068 0.695844 0.406327 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5005(12) 0.6133(9) 0.3081(8) 0.0701(16) Uani 1 1 d . U . . .
H25A H 0.579667 0.622456 0.292952 0.084 Uiso 1 1 calc R U . . .
H25B H 0.441557 0.633977 0.269477 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2610(13) 0.0173(9) 0.0597(8) 0.0762(17) Uani 1 1 d . U . . .
C27 C 0.2785(13) -0.0463(9) 0.0102(9) 0.079(2) Uani 1 1 d . U . . .
H27 H 0.225722 -0.072918 -0.040489 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3841(13) -0.0650(9) 0.0461(8) 0.0745(19) Uani 1 1 d . U . . .
C29 C 0.1601(14) 0.0629(10) 0.0428(9) 0.094(3) Uani 1 1 d . U . . .
H29A H 0.116980 0.060660 0.085442 0.142 Uiso 1 1 calc R U . . .
H29B H 0.101832 0.036536 -0.008613 0.142 Uiso 1 1 calc R U . . .
H29C H 0.196125 0.121140 0.040502 0.142 Uiso 1 1 calc R U . . .
C30 C 0.4446(14) -0.1257(9) 0.0133(9) 0.085(3) Uani 1 1 d . U . . .
H30A H 0.525308 -0.096408 0.008384 0.128 Uiso 1 1 calc R U . . .
H30B H 0.393703 -0.154689 -0.039484 0.128 Uiso 1 1 calc R U . . .
H30C H 0.454923 -0.166187 0.049364 0.128 Uiso 1 1 calc R U . . .
C31 C 0.7175(12) 0.1962(9) 0.2182(8) 0.0733(17) Uani 1 1 d . U . . .
C32 C 0.8119(13) 0.1589(9) 0.2149(8) 0.075(2) Uani 1 1 d . U . . .
H32 H 0.895324 0.185468 0.219331 0.090 Uiso 1 1 calc R U . . .
C33 C 0.7601(12) 0.0753(9) 0.2036(8) 0.0721(17) Uani 1 1 d . U . . .
C34 C 0.7204(13) 0.2874(9) 0.2261(9) 0.082(3) Uani 1 1 d . U . . .
H34A H 0.664874 0.297410 0.178599 0.123 Uiso 1 1 calc R U . . .
H34B H 0.804282 0.319599 0.230908 0.123 Uiso 1 1 calc R U . . .
H34C H 0.693936 0.304589 0.273851 0.123 Uiso 1 1 calc R U . . .
C35 C 0.8211(13) 0.0058(9) 0.1951(9) 0.083(3) Uani 1 1 d . U . . .
H35A H 0.811791 -0.027600 0.237208 0.124 Uiso 1 1 calc R U . . .
H35B H 0.908737 0.028532 0.199759 0.124 Uiso 1 1 calc R U . . .
H35C H 0.783109 -0.029388 0.142567 0.124 Uiso 1 1 calc R U . . .
C36 C 0.4097(13) -0.0167(10) 0.3575(9) 0.0811(18) Uani 1 1 d . U . . .
C37 C 0.4551(14) -0.0846(10) 0.3615(9) 0.087(2) Uani 1 1 d . U . . .
H37 H 0.449274 -0.118238 0.401738 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5110(14) -0.0997(10) 0.3010(9) 0.0820(19) Uani 1 1 d . U . . .
C39 C 0.3461(15) 0.0257(11) 0.4104(9) 0.098(3) Uani 1 1 d . U . . .
H39A H 0.386237 0.085335 0.423933 0.146 Uiso 1 1 calc R U . . .
H39B H 0.350922 0.001668 0.459507 0.146 Uiso 1 1 calc R U . . .
H39C H 0.259699 0.017883 0.382147 0.146 Uiso 1 1 calc R U . . .
C40 C 0.5761(15) -0.1580(10) 0.2807(10) 0.099(3) Uani 1 1 d . U . . .
H40A H 0.579130 -0.196334 0.319407 0.148 Uiso 1 1 calc R U . . .
H40B H 0.659907 -0.128720 0.281595 0.148 Uiso 1 1 calc R U . . .
H40C H 0.534496 -0.189428 0.226965 0.148 Uiso 1 1 calc R U . . .
C41 C 0.6683(13) 0.1377(9) 0.3976(9) 0.0803(17) Uani 1 1 d . U . . .
H41A H 0.696930 0.118210 0.350889 0.096 Uiso 1 1 calc R U . . .
H41B H 0.630873 0.088269 0.418346 0.096 Uiso 1 1 calc R U . . .
C42 C 0.7699(14) 0.1886(10) 0.4580(9) 0.089(2) Uani 1 1 d . U . . .
H42A H 0.835806 0.215064 0.434225 0.107 Uiso 1 1 calc R U . . .
H42B H 0.803639 0.155334 0.497067 0.107 Uiso 1 1 calc R U . . .
C43 C 0.7211(15) 0.2505(11) 0.4960(10) 0.096(3) Uani 1 1 d . U . . .
H43A H 0.782087 0.305013 0.510662 0.115 Uiso 1 1 calc R U . . .
H43B H 0.700220 0.234047 0.545186 0.115 Uiso 1 1 calc R U . . .
C44 C 0.6087(14) 0.2560(10) 0.4369(9) 0.0841(18) Uani 1 1 d . U . . .
H44A H 0.539796 0.255002 0.462537 0.101 Uiso 1 1 calc R U . . .
H44B H 0.624276 0.307980 0.414417 0.101 Uiso 1 1 calc R U . . .
N1 N 0.4612(9) 0.5111(7) 0.1406(6) 0.0641(14) Uani 1 1 d . U . . .
N2 N 0.4271(9) 0.5655(7) 0.0926(6) 0.0639(14) Uani 1 1 d . U . . .
N3 N 0.2013(9) 0.4215(7) 0.0539(6) 0.0676(14) Uani 1 1 d . U . . .
N4 N 0.2048(9) 0.4968(7) 0.0285(6) 0.0647(15) Uani 1 1 d . U . . .
N5 N 0.2310(9) 0.5479(7) 0.2009(6) 0.0664(14) Uani 1 1 d . U . . .
N6 N 0.2598(9) 0.6042(7) 0.1529(6) 0.0650(14) Uani 1 1 d . U . . .
N7 N 0.3531(10) 0.0387(7) 0.1270(6) 0.0742(15) Uani 1 1 d . U . . .
N8 N 0.4275(10) -0.0140(7) 0.1168(6) 0.0731(16) Uani 1 1 d . U . . .
N9 N 0.6113(10) 0.1409(7) 0.2096(6) 0.0708(15) Uani 1 1 d . U . . .
N10 N 0.6390(10) 0.0641(7) 0.1994(6) 0.0709(15) Uani 1 1 d . U . . .
N11 N 0.4358(10) 0.0156(8) 0.2931(7) 0.0777(15) Uani 1 1 d . U . . .
N12 N 0.4960(10) -0.0330(8) 0.2600(7) 0.0770(15) Uani 1 1 d . U . . .
O1 O 0.4524(8) 0.5249(6) 0.3091(5) 0.0698(13) Uani 1 1 d . U . . .
O2 O 0.5795(8) 0.1829(6) 0.3738(5) 0.0786(14) Uani 1 1 d . U . . .
C45A C 0.069(3) 0.2969(19) 0.3928(13) 0.0875(18) Uani 0.506(8) 1 d D U P A 2
H45C H -0.008966 0.307014 0.363016 0.105 Uiso 0.506(8) 1 calc R U P A 2
H45D H 0.062449 0.236259 0.384296 0.105 Uiso 0.506(8) 1 calc R U P A 2
C46A C 0.0932(18) 0.3296(12) 0.4798(8) 0.089(2) Uani 0.506(8) 1 d DG U P A 2
C47A C 0.0940(18) 0.4095(11) 0.5133(11) 0.090(2) Uani 0.506(8) 1 d DG U P A 2
H47A H 0.080060 0.449545 0.479847 0.108 Uiso 0.506(8) 1 calc R U P A 2
C48A C 0.1152(19) 0.4308(10) 0.5957(11) 0.095(3) Uani 0.506(8) 1 d DG U P A 2
H48A H 0.115709 0.485435 0.618602 0.114 Uiso 0.506(8) 1 calc R U P A 2
C49A C 0.1356(19) 0.3722(13) 0.6447(8) 0.095(3) Uani 0.506(8) 1 d DG U P A 2
H49A H 0.150028 0.386813 0.701011 0.114 Uiso 0.506(8) 1 calc R U P A 2
C50A C 0.1348(18) 0.2923(12) 0.6112(10) 0.093(2) Uani 0.506(8) 1 d DG U P A 2
H50A H 0.148697 0.252301 0.644666 0.112 Uiso 0.506(8) 1 calc R U P A 2
C51A C 0.1136(18) 0.2710(10) 0.5288(11) 0.091(2) Uani 0.506(8) 1 d DG U P A 2
H51A H 0.113048 0.216410 0.505911 0.109 Uiso 0.506(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 P1 2.811(4) . ?
Lu1 P2 2.869(3) . ?
Lu1 P4 2.815(4) . ?
Lu1 P5 3.198(8) . ?
Lu1 N1 2.378(10) . ?
Lu1 N3 2.471(10) . ?
Lu1 N5 2.414(11) . ?
Lu1 O1 2.440(9) . ?
Lu2 P1 2.835(4) . ?
Lu2 P2 2.863(4) . ?
Lu2 P7 2.861(4) . ?
Lu2 P5' 3.278(8) . ?
Lu2 N7 2.425(11) . ?
Lu2 N9 2.391(11) . ?
Lu2 N11 2.424(12) . ?
Lu2 O2 2.452(9) . ?
P1 P2 2.207(4) . ?
P1 P3 2.224(4) . ?
P2 P5 2.245(8) . ?
P2 P5' 2.246(8) . ?
P3 P4 2.178(6) . ?
P3 P7 2.186(6) . ?
P4 P5 2.324(9) . ?
P4 P6' 2.010(9) . ?
P5 P6 2.212(12) . ?
P6 C45 1.87(3) . ?
P6 P7 2.004(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.532(16) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
P7 P5' 2.379(9) . ?
P5' P6' 2.168(13) . ?
P6' C45A 1.91(3) . ?
B1 H1 1.0000 . ?
B1 N2 1.526(17) . ?
B1 N4 1.531(19) . ?
B1 N6 1.574(17) . ?
B2 H2 1.0000 . ?
B2 N8 1.556(19) . ?
B2 N10 1.538(19) . ?
B2 N12 1.54(2) . ?
C7 C8 1.389(17) . ?
C7 C10 1.482(19) . ?
C7 N1 1.343(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.344(17) . ?
C9 C11 1.474(18) . ?
C9 N2 1.359(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.386(19) . ?
C12 C15 1.42(2) . ?
C12 N3 1.347(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.322(19) . ?
C14 C16 1.491(19) . ?
C14 N4 1.363(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.347(19) . ?
C17 C20 1.507(18) . ?
C17 N5 1.342(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(17) . ?
C19 C21 1.486(19) . ?
C19 N6 1.341(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.49(2) . ?
C22 O1 1.431(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.436(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 O1 1.464(16) . ?
C26 C27 1.37(2) . ?
C26 C29 1.51(2) . ?
C26 N7 1.347(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.35(2) . ?
C28 C30 1.48(2) . ?
C28 N8 1.338(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.37(2) . ?
C31 C34 1.50(2) . ?
C31 N9 1.332(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(19) . ?
C33 C35 1.49(2) . ?
C33 N10 1.350(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.35(2) . ?
C36 C39 1.50(2) . ?
C36 N11 1.362(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.38(2) . ?
C38 C40 1.41(2) . ?
C38 N12 1.407(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.421(19) . ?
C41 O2 1.414(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.44(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.49(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O2 1.470(17) . ?
N1 N2 1.360(14) . ?
N3 N4 1.372(15) . ?
N5 N6 1.363(14) . ?
N7 N8 1.376(16) . ?
N9 N10 1.387(15) . ?
N11 N12 1.334(16) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.49(2) . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?

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
P1 Lu1 P2 45.71(9) . . ?
P1 Lu1 P4 74.27(11) . . ?
P1 Lu1 P5 70.76(17) . . ?
P2 Lu1 P5 43.01(17) . . ?
P4 Lu1 P2 78.53(12) . . ?
P4 Lu1 P5 44.91(16) . . ?
N1 Lu1 P1 108.0(3) . . ?
N1 Lu1 P2 108.3(3) . . ?
N1 Lu1 P4 172.4(3) . . ?
N1 Lu1 P5 142.6(3) . . ?
N1 Lu1 N3 76.6(3) . . ?
N1 Lu1 N5 84.0(4) . . ?
N1 Lu1 O1 75.2(3) . . ?
N3 Lu1 P1 90.8(3) . . ?
N3 Lu1 P2 136.2(3) . . ?
N3 Lu1 P4 96.3(3) . . ?
N3 Lu1 P5 139.6(3) . . ?
N5 Lu1 P1 160.4(3) . . ?
N5 Lu1 P2 146.1(2) . . ?
N5 Lu1 P4 91.9(3) . . ?
N5 Lu1 P5 109.3(3) . . ?
N5 Lu1 N3 76.7(4) . . ?
N5 Lu1 O1 74.5(3) . . ?
O1 Lu1 P1 122.9(2) . . ?
O1 Lu1 P2 78.4(2) . . ?
O1 Lu1 P4 110.0(2) . . ?
O1 Lu1 P5 75.3(2) . . ?
O1 Lu1 N3 141.3(3) . . ?
P1 Lu2 P2 45.56(9) . . ?
P1 Lu2 P7 73.04(11) . . ?
P1 Lu2 P5' 70.07(16) . . ?
P2 Lu2 P5' 42.23(15) . . ?
P7 Lu2 P2 77.57(11) . . ?
P7 Lu2 P5' 44.97(15) . . ?
N7 Lu2 P1 91.2(3) . . ?
N7 Lu2 P2 136.5(3) . . ?
N7 Lu2 P7 96.8(3) . . ?
N7 Lu2 P5' 140.3(3) . . ?
N7 Lu2 O2 140.1(4) . . ?
N9 Lu2 P1 105.5(3) . . ?
N9 Lu2 P2 105.3(3) . . ?
N9 Lu2 P7 174.6(3) . . ?
N9 Lu2 P5' 139.8(3) . . ?
N9 Lu2 N7 78.0(4) . . ?
N9 Lu2 N11 85.8(4) . . ?
N9 Lu2 O2 76.0(3) . . ?
N11 Lu2 P1 159.6(3) . . ?
N11 Lu2 P2 148.4(3) . . ?
N11 Lu2 P7 94.1(3) . . ?
N11 Lu2 P5' 112.2(3) . . ?
N11 Lu2 N7 74.3(4) . . ?
N11 Lu2 O2 74.0(3) . . ?
O2 Lu2 P1 124.7(2) . . ?
O2 Lu2 P2 80.0(2) . . ?
O2 Lu2 P7 109.2(2) . . ?
O2 Lu2 P5' 75.2(3) . . ?
Lu1 P1 Lu2 136.16(12) . . ?
P2 P1 Lu1 68.52(13) . . ?
P2 P1 Lu2 67.88(13) . . ?
P2 P1 P3 99.46(17) . . ?
P3 P1 Lu1 90.65(16) . . ?
P3 P1 Lu2 91.98(16) . . ?
Lu2 P2 Lu1 132.10(11) . . ?
P1 P2 Lu1 65.77(13) . . ?
P1 P2 Lu2 66.55(13) . . ?
P1 P2 P5 103.4(2) . . ?
P1 P2 P5' 104.8(2) . . ?
P5 P2 Lu1 76.3(2) . . ?
P5 P2 Lu2 110.8(2) . . ?
P5' P2 Lu1 109.2(3) . . ?
P5' P2 Lu2 78.8(2) . . ?
P4 P3 P1 101.0(2) . . ?
P4 P3 P7 106.6(2) . . ?
P7 P3 P1 100.5(2) . . ?
P3 P4 Lu1 91.50(15) . . ?
P3 P4 P5 89.6(3) . . ?
P5 P4 Lu1 76.3(2) . . ?
P6' P4 Lu1 94.5(3) . . ?
P6' P4 P3 111.0(4) . . ?
P2 P5 Lu1 60.65(19) . . ?
P2 P5 P4 103.9(3) . . ?
P4 P5 Lu1 58.79(19) . . ?
P6 P5 Lu1 143.0(4) . . ?
P6 P5 P2 96.5(4) . . ?
P6 P5 P4 105.5(4) . . ?
C45 P6 P5 103.2(8) . . ?
C45 P6 P7 105.0(10) . . ?
P7 P6 P5 99.1(4) . . ?
P6 C45 H45A 109.7 . . ?
P6 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 P6 110.0(19) . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C47 C46 C45 119.8(15) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 C45 119.5(15) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
P3 P7 Lu2 92.11(15) . . ?
P3 P7 P5' 89.5(3) . . ?
P6 P7 Lu2 95.0(3) . . ?
P6 P7 P3 110.9(3) . . ?
P5' P7 Lu2 76.8(2) . . ?
P2 P5' Lu2 59.0(2) . . ?
P2 P5' P7 101.6(3) . . ?
P7 P5' Lu2 58.2(2) . . ?
P6' P5' Lu2 142.2(4) . . ?
P6' P5' P2 97.3(4) . . ?
P6' P5' P7 105.3(4) . . ?
P4 P6' P5' 100.5(4) . . ?
C45A P6' P4 96.7(8) . . ?
C45A P6' P5' 101.2(11) . . ?
N2 B1 H1 109.2 . . ?
N2 B1 N4 110.4(12) . . ?
N2 B1 N6 110.6(10) . . ?
N4 B1 H1 109.2 . . ?
N4 B1 N6 108.1(10) . . ?
N6 B1 H1 109.2 . . ?
N8 B2 H2 109.1 . . ?
N10 B2 H2 109.1 . . ?
N10 B2 N8 109.2(12) . . ?
N10 B2 N12 111.4(12) . . ?
N12 B2 H2 109.1 . . ?
N12 B2 N8 108.8(12) . . ?
C8 C7 C10 129.0(12) . . ?
N1 C7 C8 108.7(12) . . ?
N1 C7 C10 122.3(11) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.9(11) . . ?
C9 C8 H8 126.6 . . ?
C8 C9 C11 128.2(12) . . ?
C8 C9 N2 108.4(11) . . ?
N2 C9 C11 123.4(11) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 127.7(13) . . ?
N3 C12 C13 108.0(13) . . ?
N3 C12 C15 124.3(13) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 C12 108.7(13) . . ?
C14 C13 H13 125.6 . . ?
C13 C14 C16 130.7(12) . . ?
C13 C14 N4 107.6(12) . . ?
N4 C14 C16 121.7(13) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 127.7(13) . . ?
N5 C17 C18 111.3(12) . . ?
N5 C17 C20 121.0(13) . . ?
C17 C18 H18 126.9 . . ?
C17 C18 C19 106.3(13) . . ?
C19 C18 H18 126.9 . . ?
C18 C19 C21 129.8(14) . . ?
N6 C19 C18 106.5(12) . . ?
N6 C19 C21 123.6(12) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
O1 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
O1 C22 C23 103.8(12) . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
C22 C23 C24 104.1(12) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 C23 107.0(13) . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
C24 C25 O1 105.6(11) . . ?
H25A C25 H25B 108.7 . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
C27 C26 C29 127.3(13) . . ?
N7 C26 C27 109.8(14) . . ?
N7 C26 C29 122.8(13) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 C26 108.1(13) . . ?
C28 C27 H27 125.9 . . ?
C27 C28 C30 127.7(13) . . ?
N8 C28 C27 106.2(14) . . ?
N8 C28 C30 126.0(13) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 128.3(12) . . ?
N9 C31 C32 112.2(13) . . ?
N9 C31 C34 119.4(13) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.2(13) . . ?
C33 C32 H32 127.4 . . ?
C32 C33 C35 127.9(13) . . ?
N10 C33 C32 108.3(13) . . ?
N10 C33 C35 123.8(13) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C39 132.2(15) . . ?
C37 C36 N11 107.2(15) . . ?
N11 C36 C39 120.5(15) . . ?
C36 C37 H37 123.7 . . ?
C36 C37 C38 112.6(15) . . ?
C38 C37 H37 123.7 . . ?
C37 C38 C40 135.1(16) . . ?
C37 C38 N12 101.0(15) . . ?
C40 C38 N12 123.8(14) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
O2 C41 H41A 109.6 . . ?
O2 C41 H41B 109.6 . . ?
O2 C41 C42 110.3(13) . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C41 C42 C43 105.0(14) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C42 C43 C44 106.6(13) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?
O2 C44 C43 105.9(13) . . ?
O2 C44 H44A 110.5 . . ?
O2 C44 H44B 110.5 . . ?
C7 N1 Lu1 132.4(9) . . ?
C7 N1 N2 107.3(10) . . ?
N2 N1 Lu1 120.3(7) . . ?
C9 N2 B1 129.1(11) . . ?
C9 N2 N1 108.7(10) . . ?
N1 N2 B1 122.1(10) . . ?
C12 N3 Lu1 136.4(9) . . ?
C12 N3 N4 106.5(10) . . ?
N4 N3 Lu1 116.1(7) . . ?
C14 N4 B1 127.5(12) . . ?
C14 N4 N3 109.1(11) . . ?
N3 N4 B1 123.2(10) . . ?
C17 N5 Lu1 133.6(9) . . ?
C17 N5 N6 105.1(11) . . ?
N6 N5 Lu1 117.3(7) . . ?
C19 N6 B1 127.9(11) . . ?
C19 N6 N5 110.8(10) . . ?
N5 N6 B1 121.1(11) . . ?
C26 N7 Lu2 138.1(11) . . ?
C26 N7 N8 104.4(11) . . ?
N8 N7 Lu2 117.3(8) . . ?
C28 N8 B2 125.7(13) . . ?
C28 N8 N7 111.5(11) . . ?
N7 N8 B2 122.5(12) . . ?
C31 N9 Lu2 134.6(10) . . ?
C31 N9 N10 104.7(11) . . ?
N10 N9 Lu2 117.4(7) . . ?
C33 N10 B2 128.7(13) . . ?
C33 N10 N9 109.5(11) . . ?
N9 N10 B2 121.7(12) . . ?
C36 N11 Lu2 133.6(11) . . ?
N12 N11 Lu2 118.6(8) . . ?
N12 N11 C36 107.0(13) . . ?
C38 N12 B2 125.0(14) . . ?
N11 N12 B2 122.7(13) . . ?
N11 N12 C38 112.3(12) . . ?
C22 O1 Lu1 131.3(8) . . ?
C22 O1 C25 104.8(10) . . ?
C25 O1 Lu1 123.8(7) . . ?
C41 O2 Lu2 123.8(8) . . ?
C41 O2 C44 106.1(10) . . ?
C44 O2 Lu2 130.0(8) . . ?
P6' C45A H45C 110.3 . . ?
P6' C45A H45D 110.3 . . ?
H45C C45A H45D 108.5 . . ?
C46A C45A P6' 107.2(16) . . ?
C46A C45A H45C 110.3 . . ?
C46A C45A H45D 110.3 . . ?
C47A C46A C45A 126.3(16) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A C45A 113.7(16) . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A H51A 120.0 . . ?

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
Lu1 N1 N2 B1 2.5(15) . . . . ?
Lu1 N1 N2 C9 -178.8(8) . . . . ?
Lu1 N3 N4 B1 15.2(13) . . . . ?
Lu1 N3 N4 C14 -169.4(7) . . . . ?
Lu1 N5 N6 B1 24.4(13) . . . . ?
Lu1 N5 N6 C19 -160.0(8) . . . . ?
Lu2 N7 N8 B2 11.3(15) . . . . ?
Lu2 N7 N8 C28 -174.5(8) . . . . ?
Lu2 N9 N10 B2 19.7(14) . . . . ?
Lu2 N9 N10 C33 -161.5(8) . . . . ?
Lu2 N11 N12 B2 -10.4(15) . . . . ?
Lu2 N11 N12 C38 171.4(8) . . . . ?
P5 P6 C45 C46 -178.5(15) . . . . ?
P6 C45 C46 C47 -121.4(16) . . . . ?
P6 C45 C46 C51 69(2) . . . . ?
C45 C46 C47 C48 -170(2) . . . . ?
C45 C46 C51 C50 170(2) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
P7 P6 C45 C46 78.1(17) . . . . ?
P6' C45A C46A C47A 68(2) . . . . ?
P6' C45A C46A C51A -113.8(16) . . . . ?
C7 C8 C9 C11 -179.3(13) . . . . ?
C7 C8 C9 N2 2.3(16) . . . . ?
C7 N1 N2 B1 -176.2(12) . . . . ?
C7 N1 N2 C9 2.4(14) . . . . ?
C8 C7 N1 Lu1 -179.6(9) . . . . ?
C8 C7 N1 N2 -1.0(15) . . . . ?
C8 C9 N2 B1 175.6(13) . . . . ?
C8 C9 N2 N1 -3.0(15) . . . . ?
C10 C7 C8 C9 179.8(14) . . . . ?
C10 C7 N1 Lu1 0(2) . . . . ?
C10 C7 N1 N2 178.5(12) . . . . ?
C11 C9 N2 B1 -3(2) . . . . ?
C11 C9 N2 N1 178.5(12) . . . . ?
C12 C13 C14 C16 -178.8(13) . . . . ?
C12 C13 C14 N4 1.0(15) . . . . ?
C12 N3 N4 B1 -174.3(11) . . . . ?
C12 N3 N4 C14 1.0(13) . . . . ?
C13 C12 N3 Lu1 167.2(9) . . . . ?
C13 C12 N3 N4 -0.4(14) . . . . ?
C13 C14 N4 B1 173.8(11) . . . . ?
C13 C14 N4 N3 -1.3(14) . . . . ?
C15 C12 C13 C14 179.8(14) . . . . ?
C15 C12 N3 Lu1 -13(2) . . . . ?
C15 C12 N3 N4 179.4(13) . . . . ?
C16 C14 N4 B1 -6.4(19) . . . . ?
C16 C14 N4 N3 178.5(11) . . . . ?
C17 C18 C19 C21 178.5(13) . . . . ?
C17 C18 C19 N6 0.1(14) . . . . ?
C17 N5 N6 B1 -175.1(11) . . . . ?
C17 N5 N6 C19 0.5(13) . . . . ?
C18 C17 N5 Lu1 155.3(9) . . . . ?
C18 C17 N5 N6 -0.5(14) . . . . ?
C18 C19 N6 B1 174.9(11) . . . . ?
C18 C19 N6 N5 -0.4(14) . . . . ?
C20 C17 C18 C19 -179.5(13) . . . . ?
C20 C17 N5 Lu1 -24.9(18) . . . . ?
C20 C17 N5 N6 179.3(11) . . . . ?
C21 C19 N6 B1 -4(2) . . . . ?
C21 C19 N6 N5 -178.9(11) . . . . ?
C22 C23 C24 C25 9.0(16) . . . . ?
C23 C22 O1 Lu1 -144.4(9) . . . . ?
C23 C22 O1 C25 39.0(13) . . . . ?
C23 C24 C25 O1 14.5(15) . . . . ?
C24 C25 O1 Lu1 149.5(9) . . . . ?
C24 C25 O1 C22 -33.6(14) . . . . ?
C26 C27 C28 C30 -175.7(14) . . . . ?
C26 C27 C28 N8 1.2(16) . . . . ?
C26 N7 N8 B2 -173.6(12) . . . . ?
C26 N7 N8 C28 0.6(14) . . . . ?
C27 C26 N7 Lu2 173.7(10) . . . . ?
C27 C26 N7 N8 0.2(15) . . . . ?
C27 C28 N8 B2 172.9(12) . . . . ?
C27 C28 N8 N7 -1.1(15) . . . . ?
C29 C26 C27 C28 175.6(15) . . . . ?
C29 C26 N7 Lu2 -3(2) . . . . ?
C29 C26 N7 N8 -176.5(13) . . . . ?
C30 C28 N8 B2 -10(2) . . . . ?
C30 C28 N8 N7 175.8(13) . . . . ?
C31 C32 C33 C35 179.4(14) . . . . ?
C31 C32 C33 N10 0.9(16) . . . . ?
C31 N9 N10 B2 -177.7(12) . . . . ?
C31 N9 N10 C33 1.1(14) . . . . ?
C32 C31 N9 Lu2 157.6(10) . . . . ?
C32 C31 N9 N10 -0.5(15) . . . . ?
C32 C33 N10 B2 177.4(13) . . . . ?
C32 C33 N10 N9 -1.2(15) . . . . ?
C34 C31 C32 C33 -177.0(14) . . . . ?
C34 C31 N9 Lu2 -25(2) . . . . ?
C34 C31 N9 N10 176.6(12) . . . . ?
C35 C33 N10 B2 -1(2) . . . . ?
C35 C33 N10 N9 -179.9(12) . . . . ?
C36 C37 C38 C40 176.3(17) . . . . ?
C36 C37 C38 N12 0.7(16) . . . . ?
C36 N11 N12 B2 178.8(11) . . . . ?
C36 N11 N12 C38 0.5(15) . . . . ?
C37 C36 N11 Lu2 -169.0(10) . . . . ?
C37 C36 N11 N12 -0.1(15) . . . . ?
C37 C38 N12 B2 -178.9(12) . . . . ?
C37 C38 N12 N11 -0.8(15) . . . . ?
C39 C36 C37 C38 -177.6(15) . . . . ?
C39 C36 N11 Lu2 9(2) . . . . ?
C39 C36 N11 N12 177.5(12) . . . . ?
C40 C38 N12 B2 5(2) . . . . ?
C40 C38 N12 N11 -177.0(13) . . . . ?
C41 C42 C43 C44 -23.0(19) . . . . ?
C42 C41 O2 Lu2 158.8(10) . . . . ?
C42 C41 O2 C44 -16.8(16) . . . . ?
C42 C43 C44 O2 13.3(18) . . . . ?
C43 C44 O2 Lu2 -173.4(9) . . . . ?
C43 C44 O2 C41 1.8(16) . . . . ?
N1 C7 C8 C9 -0.8(16) . . . . ?
N2 B1 N4 C14 -124.5(13) . . . . ?
N2 B1 N4 N3 50.0(15) . . . . ?
N2 B1 N6 C19 110.3(15) . . . . ?
N2 B1 N6 N5 -74.9(15) . . . . ?
N3 C12 C13 C14 -0.4(15) . . . . ?
N4 B1 N2 C9 119.1(14) . . . . ?
N4 B1 N2 N1 -62.5(15) . . . . ?
N4 B1 N6 C19 -128.7(13) . . . . ?
N4 B1 N6 N5 46.1(15) . . . . ?
N5 C17 C18 C19 0.3(15) . . . . ?
N6 B1 N2 C9 -121.3(14) . . . . ?
N6 B1 N2 N1 57.1(17) . . . . ?
N6 B1 N4 C14 114.4(13) . . . . ?
N6 B1 N4 N3 -71.1(14) . . . . ?
N7 C26 C27 C28 -0.8(17) . . . . ?
N8 B2 N10 C33 -130.2(14) . . . . ?
N8 B2 N10 N9 48.3(17) . . . . ?
N8 B2 N12 C38 123.4(14) . . . . ?
N8 B2 N12 N11 -54.7(17) . . . . ?
N9 C31 C32 C33 -0.2(17) . . . . ?
N10 B2 N8 C28 118.6(15) . . . . ?
N10 B2 N8 N7 -68.0(16) . . . . ?
N10 B2 N12 C38 -116.2(15) . . . . ?
N10 B2 N12 N11 65.8(17) . . . . ?
N11 C36 C37 C38 -0.4(17) . . . . ?
N12 B2 N8 C28 -119.6(15) . . . . ?
N12 B2 N8 N7 53.7(17) . . . . ?
N12 B2 N10 C33 109.5(16) . . . . ?
N12 B2 N10 N9 -72.0(16) . . . . ?
O1 C22 C23 C24 -29.4(15) . . . . ?
O2 C41 C42 C43 25.2(18) . . . . ?
C45A C46A C47A C48A 178(2) . . . . ?
C45A C46A C51A C50A -178.6(19) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C46A 0.0 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 414Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.45[C7H8] per Asymmetric Unit 
which account for 45 electrons 
per unit cell.
;
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 -0.046 -0.171 0.236 185.8 22.8 '0.45 TOLUENE'
2 0.046 0.171 0.764 185.8 26.8 '0.45 TOLUENE'
3 0.172 0.748 0.935 20.6 0.0 ?
4 0.828 0.252 0.065 20.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t_a
_database_code_depnum_ccdc_archive 'CCDC 2016383'
loop_
_audit_author_name
_audit_author_address
'Zhang Fangjun'
;Wenzhou Medical University
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_audit_creation_date             2023-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H67 B2 N12 O2 P7 Y2'
_chemical_formula_sum            'C45 H67 B2 N12 O2 P7 Y2'
_chemical_formula_weight         1224.33
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4868(4)
_cell_length_b                   16.7295(6)
_cell_length_c                   17.2524(6)
_cell_angle_alpha                96.3690(10)
_cell_angle_beta                 102.7020(10)
_cell_angle_gamma                101.9180(10)
_cell_volume                     3121.77(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    4.524
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5284
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62470
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      102.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9314
_reflns_number_total             10901
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.636
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     3573
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C46
 1.5 with sigma of 0.02
 C45-C51 \\sim C45A-C51A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 P6-C45 \\sim P6-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C51 \\sim C46A-C51A
 with sigma of 0.02
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 P6-C46 \\sim P6-C46A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C23-C25 \\sim C23A-C25
 with sigma of 0.04
 C22-C24 \\sim C22-C24A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25
 with sigma of 0.02
 C22-C23 \\sim C22-C23A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 4.5A with sigma of 0.015 and
sigma for terminal atoms of 0.015 within 4.5A
4. Others
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=
 Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=
 Sof(C49)=Sof(H49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=FVAR(1)
 Sof(H22C)=Sof(H22D)=Sof(H25C)=Sof(H25D)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C23A)=Sof(H23C)=Sof(H23D)=1-FVAR(2)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H25A)=Sof(H25B)=FVAR(2)
 Fixed Sof: P5(0.5) P6(0.5) P5'(0.5) P6'(0.5)
5.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C22(H22A,H22B), C22(H22C,H22D), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B), C25(H25C,H25D), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45A(H45C,H45D), C24A(H24C,H24D), C23A(H23C,
 H23D)
5.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C8(H8), C13(H13), C18(H18),
 C27(H27), C32(H32), C37(H37), C47A(H47A), C48A(H48A), C49A(H49A), C50A(H50A),
 C51A(H51A)
5.d Fitted hexagon refined as free rotating group:
 C46(C47,C48,C49,C50,C51), C46A(C47A,C48A,C49A,C50A,C51A)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.31245(6) 0.42832(5) 0.19626(4) 0.0540(2) Uani 1 1 d . U . . .
Y2 Y 0.42368(6) 0.14345(5) 0.24872(4) 0.0564(2) Uani 1 1 d . U . . .
P1 P 0.32535(18) 0.26061(14) 0.16119(13) 0.0593(5) Uani 1 1 d . U . . .
P2 P 0.43213(19) 0.31804(13) 0.28420(12) 0.0551(5) Uani 1 1 d . U . . .
P3 P 0.14035(19) 0.21677(16) 0.18210(15) 0.0695(6) Uani 1 1 d . U . . .
P4 P 0.1111(2) 0.32983(18) 0.24200(19) 0.0881(8) Uani 1 1 d . U . . .
P5 P 0.2836(5) 0.3373(3) 0.3475(3) 0.0727(11) Uani 0.5 1 d . U P A -1
P6 P 0.2531(5) 0.2116(4) 0.3839(3) 0.0817(12) Uani 0.5 1 d . U P A -1
C45 C 0.1125(19) 0.2055(11) 0.4256(13) 0.094(2) Uani 0.494(5) 1 d D U P A -1
H45A H 0.127210 0.253447 0.468577 0.113 Uiso 0.494(5) 1 calc R U P A -1
H45B H 0.041084 0.207450 0.382276 0.113 Uiso 0.494(5) 1 calc R U P A -1
C46 C 0.0855(13) 0.1270(8) 0.4589(9) 0.097(3) Uani 0.494(5) 1 d DG U P A -1
C47 C -0.0281(12) 0.0733(10) 0.4228(8) 0.101(3) Uani 0.494(5) 1 d DG U P A -1
H47 H -0.079953 0.085376 0.376776 0.121 Uiso 0.494(5) 1 calc R U P A -1
C48 C -0.0659(13) 0.0020(11) 0.4540(11) 0.107(4) Uani 0.494(5) 1 d DG U P A -1
H48 H -0.143564 -0.034626 0.429327 0.128 Uiso 0.494(5) 1 calc R U P A -1
C49 C 0.0100(16) -0.0156(10) 0.5213(12) 0.109(4) Uani 0.494(5) 1 d DG U P A -1
H49 H -0.015859 -0.064311 0.542644 0.131 Uiso 0.494(5) 1 calc R U P A -1
C50 C 0.1236(13) 0.0381(10) 0.5574(9) 0.103(3) Uani 0.494(5) 1 d DG U P A -1
H50 H 0.175458 0.026007 0.603410 0.124 Uiso 0.494(5) 1 calc R U P A -1
C51 C 0.1614(10) 0.1093(8) 0.5262(9) 0.098(3) Uani 0.494(5) 1 d DG U P A -1
H51 H 0.239071 0.146011 0.550859 0.118 Uiso 0.494(5) 1 calc R U P A -1
P7 P 0.1817(2) 0.1423(2) 0.27639(18) 0.0861(7) Uani 1 1 d . U . . .
P5' P 0.3124(5) 0.2643(4) 0.3628(3) 0.0739(11) Uani 0.5 1 d . U P A -2
P6' P 0.2047(5) 0.3564(3) 0.3556(3) 0.0782(11) Uani 0.5 1 d . U P A -2
B1 B 0.2934(8) 0.5780(7) 0.0725(6) 0.0598(15) Uani 1 1 d . U . . .
H1 H 0.288555 0.621833 0.037666 0.072 Uiso 1 1 calc R U . . .
B2 B 0.5405(9) -0.0206(6) 0.1816(6) 0.0626(16) Uani 1 1 d . U . . .
H2 H 0.575228 -0.067009 0.162489 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5815(7) 0.5206(5) 0.1486(5) 0.0576(15) Uani 1 1 d . U . . .
C8 C 0.6236(7) 0.5763(5) 0.1034(5) 0.0568(16) Uani 1 1 d . U . . .
H8 H 0.705393 0.592433 0.098018 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5257(7) 0.6040(5) 0.0675(5) 0.0576(15) Uani 1 1 d . U . . .
C10 C 0.6508(8) 0.4724(6) 0.2017(5) 0.0694(17) Uani 1 1 d . U . . .
H10A H 0.656276 0.493010 0.258125 0.104 Uiso 1 1 calc R U . . .
H10B H 0.733697 0.478947 0.193331 0.104 Uiso 1 1 calc R U . . .
H10C H 0.607880 0.413728 0.188450 0.104 Uiso 1 1 calc R U . . .
C11 C 0.5208(8) 0.6646(6) 0.0106(5) 0.0713(18) Uani 1 1 d . U . . .
H11A H 0.445697 0.645064 -0.032966 0.107 Uiso 1 1 calc R U . . .
H11B H 0.592636 0.670126 -0.011985 0.107 Uiso 1 1 calc R U . . .
H11C H 0.520786 0.718497 0.039421 0.107 Uiso 1 1 calc R U . . .
C12 C 0.1180(8) 0.3680(6) -0.0060(5) 0.0693(17) Uani 1 1 d . U . . .
C13 C 0.0689(8) 0.4076(7) -0.0666(5) 0.0707(19) Uani 1 1 d . U . . .
H13 H 0.008177 0.381980 -0.114691 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1211(7) 0.4878(6) -0.0458(5) 0.0641(17) Uani 1 1 d . U . . .
C15 C 0.0883(9) 0.2790(7) -0.0030(6) 0.086(2) Uani 1 1 d . U . . .
H15A H 0.163280 0.258501 0.002935 0.129 Uiso 1 1 calc R U . . .
H15B H 0.028628 0.249629 -0.052925 0.129 Uiso 1 1 calc R U . . .
H15C H 0.053168 0.269342 0.042975 0.129 Uiso 1 1 calc R U . . .
C16 C 0.1005(8) 0.5574(6) -0.0887(5) 0.0747(19) Uani 1 1 d . U . . .
H16A H 0.075435 0.597919 -0.054322 0.112 Uiso 1 1 calc R U . . .
H16B H 0.035634 0.536485 -0.138590 0.112 Uiso 1 1 calc R U . . .
H16C H 0.176587 0.583992 -0.101739 0.112 Uiso 1 1 calc R U . . .
C17 C 0.1909(7) 0.5939(6) 0.2582(5) 0.0624(15) Uani 1 1 d . U . . .
C18 C 0.2005(7) 0.6743(6) 0.2472(5) 0.0616(17) Uani 1 1 d . U . . .
H18 H 0.181315 0.716832 0.279854 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2438(7) 0.6815(6) 0.1789(5) 0.0593(15) Uani 1 1 d . U . . .
C20 C 0.1470(9) 0.5525(6) 0.3227(5) 0.0748(17) Uani 1 1 d . U . . .
H20A H 0.085889 0.500665 0.298078 0.112 Uiso 1 1 calc R U . . .
H20B H 0.109576 0.589226 0.352415 0.112 Uiso 1 1 calc R U . . .
H20C H 0.216666 0.540530 0.359825 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2688(8) 0.7551(6) 0.1384(5) 0.0680(18) Uani 1 1 d . U . . .
H21A H 0.350833 0.762493 0.128428 0.102 Uiso 1 1 calc R U . . .
H21B H 0.264964 0.804450 0.173140 0.102 Uiso 1 1 calc R U . . .
H21C H 0.207178 0.746630 0.087137 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5073(9) 0.5173(6) 0.3918(5) 0.0756(18) Uani 1 1 d D U . . .
H22A H 0.594376 0.515761 0.396965 0.091 Uiso 0.751(10) 1 calc R U P B 1
H22B H 0.463417 0.465968 0.406399 0.091 Uiso 0.751(10) 1 calc R U P B 1
H22C H 0.517911 0.460030 0.391564 0.091 Uiso 0.249(10) 1 calc R U P B 2
H22D H 0.455298 0.527377 0.428870 0.091 Uiso 0.249(10) 1 calc R U P B 2
C23 C 0.4967(13) 0.5933(8) 0.4433(7) 0.079(2) Uani 0.751(10) 1 d D U P B 1
H23A H 0.417672 0.583170 0.458880 0.095 Uiso 0.751(10) 1 calc R U P B 1
H23B H 0.564886 0.609596 0.492650 0.095 Uiso 0.751(10) 1 calc R U P B 1
C24 C 0.5036(12) 0.6587(7) 0.3907(6) 0.069(2) Uani 0.751(10) 1 d D U P B 1
H24A H 0.433437 0.685061 0.388073 0.083 Uiso 0.751(10) 1 calc R U P B 1
H24B H 0.581048 0.701977 0.411451 0.083 Uiso 0.751(10) 1 calc R U P B 1
C25 C 0.4988(8) 0.6144(5) 0.3105(5) 0.0631(15) Uani 1 1 d D U . . .
H25A H 0.444871 0.634157 0.267558 0.076 Uiso 0.751(10) 1 calc R U P B 1
H25B H 0.582018 0.623197 0.300850 0.076 Uiso 0.751(10) 1 calc R U P B 1
H25C H 0.432611 0.644378 0.308091 0.076 Uiso 0.249(10) 1 calc R U P B 2
H25D H 0.530107 0.619915 0.261822 0.076 Uiso 0.249(10) 1 calc R U P B 2
C26 C 0.2624(8) 0.0154(6) 0.0591(6) 0.0722(18) Uani 1 1 d . U . . .
C27 C 0.2781(8) -0.0475(5) 0.0081(6) 0.072(2) Uani 1 1 d . U . . .
H27 H 0.224777 -0.073493 -0.042779 0.086 Uiso 1 1 calc R U . . .
C28 C 0.3835(8) -0.0657(5) 0.0436(5) 0.0594(17) Uani 1 1 d . U . . .
C29 C 0.1609(9) 0.0608(7) 0.0439(6) 0.089(2) Uani 1 1 d . U . . .
H29A H 0.121632 0.060350 0.088953 0.133 Uiso 1 1 calc R U . . .
H29B H 0.099755 0.033445 -0.006058 0.133 Uiso 1 1 calc R U . . .
H29C H 0.195481 0.118197 0.039132 0.133 Uiso 1 1 calc R U . . .
C30 C 0.4452(8) -0.1252(5) 0.0113(5) 0.070(2) Uani 1 1 d . U . . .
H30A H 0.523733 -0.095570 0.003645 0.106 Uiso 1 1 calc R U . . .
H30B H 0.393025 -0.156255 -0.040506 0.106 Uiso 1 1 calc R U . . .
H30C H 0.459969 -0.163727 0.049193 0.106 Uiso 1 1 calc R U . . .
C31 C 0.7186(7) 0.1934(5) 0.2188(5) 0.0615(16) Uani 1 1 d . U . . .
C32 C 0.8132(7) 0.1551(5) 0.2167(5) 0.0642(18) Uani 1 1 d . U . . .
H32 H 0.897049 0.181317 0.222761 0.077 Uiso 1 1 calc R U . . .
C33 C 0.7625(7) 0.0713(5) 0.2042(5) 0.0605(16) Uani 1 1 d . U . . .
C34 C 0.7221(8) 0.2840(5) 0.2287(6) 0.0730(18) Uani 1 1 d . U . . .
H34A H 0.662798 0.294919 0.183281 0.109 Uiso 1 1 calc R U . . .
H34B H 0.804811 0.315450 0.230241 0.109 Uiso 1 1 calc R U . . .
H34C H 0.700933 0.300800 0.279082 0.109 Uiso 1 1 calc R U . . .
C35 C 0.8231(8) 0.0017(6) 0.1957(6) 0.0724(19) Uani 1 1 d . U . . .
H35A H 0.810953 -0.032614 0.237090 0.109 Uiso 1 1 calc R U . . .
H35B H 0.911234 0.023724 0.202165 0.109 Uiso 1 1 calc R U . . .
H35C H 0.787078 -0.032021 0.142229 0.109 Uiso 1 1 calc R U . . .
C36 C 0.4139(9) -0.0229(7) 0.3581(6) 0.0797(19) Uani 1 1 d . U . . .
C37 C 0.4616(10) -0.0919(7) 0.3618(6) 0.087(2) Uani 1 1 d . U . . .
H37 H 0.457234 -0.126743 0.401410 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5156(9) -0.1024(6) 0.3006(6) 0.0764(19) Uani 1 1 d . U . . .
C39 C 0.3485(10) 0.0164(7) 0.4107(6) 0.093(2) Uani 1 1 d . U . . .
H39A H 0.372885 0.076744 0.414788 0.139 Uiso 1 1 calc R U . . .
H39B H 0.369614 0.001362 0.464476 0.139 Uiso 1 1 calc R U . . .
H39C H 0.259612 -0.002784 0.387762 0.139 Uiso 1 1 calc R U . . .
C40 C 0.5824(10) -0.1644(6) 0.2780(6) 0.087(2) Uani 1 1 d . U . . .
H40A H 0.663772 -0.135968 0.273584 0.131 Uiso 1 1 calc R U . . .
H40B H 0.536068 -0.198294 0.226049 0.131 Uiso 1 1 calc R U . . .
H40C H 0.591710 -0.199980 0.319264 0.131 Uiso 1 1 calc R U . . .
C41 C 0.6701(9) 0.1335(6) 0.4002(6) 0.0775(18) Uani 1 1 d . U . . .
H41A H 0.695104 0.111159 0.352498 0.093 Uiso 1 1 calc R U . . .
H41B H 0.635202 0.086465 0.424938 0.093 Uiso 1 1 calc R U . . .
C42 C 0.7764(9) 0.1892(7) 0.4585(6) 0.088(2) Uani 1 1 d . U . . .
H42A H 0.818947 0.158462 0.496902 0.106 Uiso 1 1 calc R U . . .
H42B H 0.835560 0.218070 0.430832 0.106 Uiso 1 1 calc R U . . .
C43 C 0.7221(10) 0.2479(8) 0.4996(7) 0.099(3) Uani 1 1 d . U . . .
H43A H 0.779778 0.303104 0.516298 0.119 Uiso 1 1 calc R U . . .
H43B H 0.700763 0.228121 0.547873 0.119 Uiso 1 1 calc R U . . .
C44 C 0.6100(10) 0.2516(7) 0.4394(6) 0.087(2) Uani 1 1 d . U . . .
H44A H 0.540826 0.250942 0.465024 0.105 Uiso 1 1 calc R U . . .
H44B H 0.624778 0.303106 0.415969 0.105 Uiso 1 1 calc R U . . .
N1 N 0.4607(5) 0.5133(4) 0.1417(4) 0.0561(12) Uani 1 1 d . U . . .
N2 N 0.4271(6) 0.5666(4) 0.0917(4) 0.0550(12) Uani 1 1 d . U . . .
N3 N 0.2017(6) 0.4251(5) 0.0531(4) 0.0639(14) Uani 1 1 d . U . . .
N4 N 0.2043(6) 0.4990(5) 0.0274(4) 0.0619(13) Uani 1 1 d . U . . .
N5 N 0.2263(6) 0.5506(4) 0.2004(4) 0.0602(13) Uani 1 1 d . U . . .
N6 N 0.2586(6) 0.6067(4) 0.1510(4) 0.0580(12) Uani 1 1 d . U . . .
N7 N 0.3549(6) 0.0362(4) 0.1268(4) 0.0624(14) Uani 1 1 d . U . . .
N8 N 0.4300(6) -0.0163(4) 0.1162(4) 0.0572(13) Uani 1 1 d . U . . .
N9 N 0.6125(6) 0.1365(4) 0.2092(4) 0.0547(12) Uani 1 1 d . U . . .
N10 N 0.6408(6) 0.0608(4) 0.1994(4) 0.0558(13) Uani 1 1 d . U . . .
N11 N 0.4381(7) 0.0110(5) 0.2948(4) 0.0701(15) Uani 1 1 d . U . . .
N12 N 0.4998(7) -0.0381(4) 0.2594(4) 0.0670(14) Uani 1 1 d . U . . .
O1 O 0.4499(5) 0.5278(3) 0.3120(3) 0.0618(12) Uani 1 1 d . U . . .
O2 O 0.5814(5) 0.1799(4) 0.3772(3) 0.0706(13) Uani 1 1 d . U . . .
C45A C 0.077(2) 0.3096(14) 0.3995(11) 0.097(2) Uani 0.506(5) 1 d D U P A -2
H45C H -0.000015 0.320559 0.369394 0.116 Uiso 0.506(5) 1 calc R U P A -2
H45D H 0.067561 0.248785 0.392272 0.116 Uiso 0.506(5) 1 calc R U P A -2
C46A C 0.0964(14) 0.3402(10) 0.4833(7) 0.100(3) Uani 0.506(5) 1 d DG U P A -2
C47A C 0.1150(14) 0.2803(8) 0.5313(9) 0.103(3) Uani 0.506(5) 1 d DG U P A -2
H47A H 0.112929 0.225947 0.507370 0.123 Uiso 0.506(5) 1 calc R U P A -2
C48A C 0.1366(14) 0.3000(10) 0.6145(9) 0.112(3) Uani 0.506(5) 1 d DG U P A -2
H48A H 0.149371 0.259083 0.647328 0.135 Uiso 0.506(5) 1 calc R U P A -2
C49A C 0.1397(14) 0.3796(11) 0.6495(7) 0.114(4) Uani 0.506(5) 1 d DG U P A -2
H49A H 0.154457 0.393030 0.706360 0.137 Uiso 0.506(5) 1 calc R U P A -2
C50A C 0.1210(14) 0.4395(8) 0.6015(9) 0.114(4) Uani 0.506(5) 1 d DG U P A -2
H50A H 0.123101 0.493842 0.625435 0.137 Uiso 0.506(5) 1 calc R U P A -2
C51A C 0.0994(14) 0.4198(9) 0.5183(9) 0.100(3) Uani 0.506(5) 1 d DG U P A -2
H51A H 0.086659 0.460708 0.485476 0.120 Uiso 0.506(5) 1 calc R U P A -2
C24A C 0.600(3) 0.6517(15) 0.3836(16) 0.068(3) Uani 0.249(10) 1 d D U P B 2
H24C H 0.572617 0.687935 0.421729 0.082 Uiso 0.249(10) 1 calc R U P B 2
H24D H 0.671880 0.684669 0.369137 0.082 Uiso 0.249(10) 1 calc R U P B 2
C23A C 0.631(2) 0.5784(17) 0.420(2) 0.072(4) Uani 0.249(10) 1 d D U P B 2
H23C H 0.659135 0.591356 0.479157 0.086 Uiso 0.249(10) 1 calc R U P B 2
H23D H 0.694590 0.558187 0.397822 0.086 Uiso 0.249(10) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 P1 2.845(2) . ?
Y1 P2 2.889(2) . ?
Y1 P4 2.864(3) . ?
Y1 P5 3.209(5) . ?
Y1 N1 2.410(6) . ?
Y1 N3 2.507(7) . ?
Y1 N5 2.451(7) . ?
Y1 O1 2.457(6) . ?
Y2 P1 2.867(2) . ?
Y2 P2 2.894(2) . ?
Y2 P7 2.919(3) . ?
Y2 P5' 3.299(5) . ?
Y2 N7 2.473(7) . ?
Y2 N9 2.433(6) . ?
Y2 N11 2.460(8) . ?
Y2 O2 2.459(6) . ?
P1 P2 2.202(3) . ?
P1 P3 2.222(3) . ?
P2 P5 2.275(6) . ?
P2 P5' 2.263(5) . ?
P3 P4 2.177(4) . ?
P3 P7 2.186(4) . ?
P4 P5 2.349(6) . ?
P4 P6' 1.969(7) . ?
P5 P6 2.241(8) . ?
P6 C45 1.90(2) . ?
P6 P7 1.979(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.492(14) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
P7 P5' 2.391(6) . ?
P5' P6' 2.163(8) . ?
P6' C45A 1.86(2) . ?
B1 H1 1.0000 . ?
B1 N2 1.554(10) . ?
B1 N4 1.505(12) . ?
B1 N6 1.549(11) . ?
B2 H2 1.0000 . ?
B2 N8 1.522(12) . ?
B2 N10 1.543(11) . ?
B2 N12 1.554(12) . ?
C7 C8 1.360(11) . ?
C7 C10 1.494(11) . ?
C7 N1 1.345(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(10) . ?
C9 C11 1.487(11) . ?
C9 N2 1.350(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.378(12) . ?
C12 C15 1.467(14) . ?
C12 N3 1.359(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.324(13) . ?
C14 C16 1.480(13) . ?
C14 N4 1.373(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.365(12) . ?
C17 C20 1.499(12) . ?
C17 N5 1.350(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(11) . ?
C19 C21 1.489(12) . ?
C19 N6 1.348(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.510(15) . ?
C22 O1 1.438(10) . ?
C22 C23A 1.51(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.498(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.480(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 O1 1.447(10) . ?
C25 C24A 1.49(2) . ?
C26 C27 1.363(12) . ?
C26 C29 1.511(13) . ?
C26 N7 1.352(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.342(12) . ?
C28 C30 1.465(12) . ?
C28 N8 1.353(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.377(11) . ?
C31 C34 1.496(12) . ?
C31 N9 1.347(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(11) . ?
C33 C35 1.485(11) . ?
C33 N10 1.356(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.377(14) . ?
C36 C39 1.482(14) . ?
C36 N11 1.340(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.349(14) . ?
C38 C40 1.480(14) . ?
C38 N12 1.374(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.467(12) . ?
C41 O2 1.420(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.466(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.483(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O2 1.447(11) . ?
N1 N2 1.362(8) . ?
N3 N4 1.355(10) . ?
N5 N6 1.383(9) . ?
N7 N8 1.376(9) . ?
N9 N10 1.372(9) . ?
N11 N12 1.368(10) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.432(17) . ?
C46A C47A 1.3900 . ?
C46A C51A 1.3900 . ?
C47A H47A 0.9500 . ?
C47A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.3900 . ?
C49A H49A 0.9500 . ?
C49A C50A 1.3900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C23A 1.51(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?

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
P1 Y1 P2 45.15(6) . . ?
P1 Y1 P4 73.49(8) . . ?
P1 Y1 P5 70.27(11) . . ?
P2 Y1 P5 43.42(11) . . ?
P4 Y1 P2 78.74(8) . . ?
P4 Y1 P5 45.07(11) . . ?
N1 Y1 P1 108.39(16) . . ?
N1 Y1 P2 108.25(15) . . ?
N1 Y1 P4 171.98(16) . . ?
N1 Y1 P5 142.93(17) . . ?
N1 Y1 N3 75.4(2) . . ?
N1 Y1 N5 83.2(2) . . ?
N1 Y1 O1 74.7(2) . . ?
N3 Y1 P1 91.12(18) . . ?
N3 Y1 P2 135.80(18) . . ?
N3 Y1 P4 96.87(17) . . ?
N3 Y1 P5 140.42(19) . . ?
N5 Y1 P1 159.73(16) . . ?
N5 Y1 P2 148.04(16) . . ?
N5 Y1 P4 92.81(17) . . ?
N5 Y1 P5 110.73(19) . . ?
N5 Y1 N3 75.4(2) . . ?
N5 Y1 O1 74.6(2) . . ?
O1 Y1 P1 123.91(14) . . ?
O1 Y1 P2 79.81(13) . . ?
O1 Y1 P4 111.04(14) . . ?
O1 Y1 P5 76.38(15) . . ?
O1 Y1 N3 139.6(2) . . ?
P1 Y2 P2 44.93(6) . . ?
P1 Y2 P7 71.97(7) . . ?
P1 Y2 P5' 68.94(11) . . ?
P2 Y2 P7 77.33(8) . . ?
P2 Y2 P5' 42.22(10) . . ?
P7 Y2 P5' 44.72(11) . . ?
N7 Y2 P1 91.41(17) . . ?
N7 Y2 P2 135.88(17) . . ?
N7 Y2 P7 97.31(17) . . ?
N7 Y2 P5' 140.41(18) . . ?
N9 Y2 P1 105.58(16) . . ?
N9 Y2 P2 105.65(16) . . ?
N9 Y2 P7 173.14(16) . . ?
N9 Y2 P5' 140.97(17) . . ?
N9 Y2 N7 76.2(2) . . ?
N9 Y2 N11 84.7(2) . . ?
N9 Y2 O2 76.4(2) . . ?
N11 Y2 P1 159.49(17) . . ?
N11 Y2 P2 150.06(18) . . ?
N11 Y2 P7 95.76(19) . . ?
N11 Y2 P5' 114.2(2) . . ?
N11 Y2 N7 73.5(2) . . ?
O2 Y2 P1 124.74(15) . . ?
O2 Y2 P2 80.63(15) . . ?
O2 Y2 P7 110.36(16) . . ?
O2 Y2 P5' 76.51(17) . . ?
O2 Y2 N7 139.3(2) . . ?
O2 Y2 N11 74.5(2) . . ?
Y1 P1 Y2 136.40(8) . . ?
P2 P1 Y1 68.48(8) . . ?
P2 P1 Y2 68.19(8) . . ?
P2 P1 P3 100.72(12) . . ?
P3 P1 Y1 90.76(10) . . ?
P3 P1 Y2 92.61(10) . . ?
Y1 P2 Y2 133.01(7) . . ?
P1 P2 Y1 66.37(8) . . ?
P1 P2 Y2 66.88(8) . . ?
P1 P2 P5 102.71(16) . . ?
P1 P2 P5' 103.60(16) . . ?
P5 P2 Y1 75.79(16) . . ?
P5 P2 Y2 110.40(16) . . ?
P5' P2 Y1 108.14(17) . . ?
P5' P2 Y2 78.51(16) . . ?
P4 P3 P1 101.89(13) . . ?
P4 P3 P7 105.77(16) . . ?
P7 P3 P1 100.93(13) . . ?
P3 P4 Y1 91.18(10) . . ?
P3 P4 P5 89.71(19) . . ?
P5 P4 Y1 75.25(14) . . ?
P6' P4 Y1 90.35(19) . . ?
P6' P4 P3 111.2(2) . . ?
P2 P5 Y1 60.79(12) . . ?
P2 P5 P4 104.2(2) . . ?
P4 P5 Y1 59.68(13) . . ?
P6 P5 Y1 142.0(3) . . ?
P6 P5 P2 95.0(3) . . ?
P6 P5 P4 104.7(2) . . ?
C45 P6 P5 103.3(6) . . ?
C45 P6 P7 101.6(7) . . ?
P7 P6 P5 99.6(3) . . ?
P6 C45 H45A 109.7 . . ?
P6 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 P6 110.0(14) . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
C47 C46 C45 115.8(12) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 C45 124.0(12) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
P3 P7 Y2 91.97(10) . . ?
P3 P7 P5' 89.19(19) . . ?
P6 P7 Y2 92.40(18) . . ?
P6 P7 P3 112.0(2) . . ?
P5' P7 Y2 76.11(14) . . ?
P2 P5' Y2 59.27(13) . . ?
P2 P5' P7 102.5(2) . . ?
P7 P5' Y2 59.17(13) . . ?
P6' P5' Y2 141.2(3) . . ?
P6' P5' P2 95.2(3) . . ?
P6' P5' P7 105.3(3) . . ?
P4 P6' P5' 102.0(3) . . ?
C45A P6' P4 97.1(6) . . ?
C45A P6' P5' 101.4(8) . . ?
N2 B1 H1 108.4 . . ?
N4 B1 H1 108.4 . . ?
N4 B1 N2 110.7(7) . . ?
N4 B1 N6 110.3(7) . . ?
N6 B1 H1 108.4 . . ?
N6 B1 N2 110.4(7) . . ?
N8 B2 H2 108.7 . . ?
N8 B2 N10 110.7(7) . . ?
N8 B2 N12 109.8(7) . . ?
N10 B2 H2 108.7 . . ?
N10 B2 N12 110.2(7) . . ?
N12 B2 H2 108.7 . . ?
C8 C7 C10 129.0(7) . . ?
N1 C7 C8 110.4(7) . . ?
N1 C7 C10 120.6(7) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.3(7) . . ?
C9 C8 H8 126.8 . . ?
C8 C9 C11 128.4(7) . . ?
N2 C9 C8 108.2(7) . . ?
N2 C9 C11 123.4(7) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 127.2(9) . . ?
N3 C12 C13 109.1(9) . . ?
N3 C12 C15 123.7(8) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 C12 107.9(8) . . ?
C14 C13 H13 126.0 . . ?
C13 C14 C16 129.9(8) . . ?
C13 C14 N4 107.7(8) . . ?
N4 C14 C16 122.5(9) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 128.4(8) . . ?
N5 C17 C18 111.0(7) . . ?
N5 C17 C20 120.6(8) . . ?
C17 C18 H18 126.9 . . ?
C17 C18 C19 106.2(8) . . ?
C19 C18 H18 126.9 . . ?
C18 C19 C21 129.1(8) . . ?
N6 C19 C18 107.6(8) . . ?
N6 C19 C21 123.2(7) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.2 . . ?
H22C C22 H22D 108.4 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
O1 C22 H22A 111.2 . . ?
O1 C22 H22B 111.2 . . ?
O1 C22 H22C 110.0 . . ?
O1 C22 H22D 110.0 . . ?
O1 C22 C23 102.6(8) . . ?
O1 C22 C23A 108.4(12) . . ?
C23A C22 H22C 110.0 . . ?
C23A C22 H22D 110.0 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.5(9) . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 C23 104.9(9) . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
H25C C25 H25D 108.1 . . ?
O1 C25 C24 105.7(7) . . ?
O1 C25 H25A 110.6 . . ?
O1 C25 H25B 110.6 . . ?
O1 C25 H25C 109.5 . . ?
O1 C25 H25D 109.5 . . ?
O1 C25 C24A 110.6(11) . . ?
C24A C25 H25C 109.5 . . ?
C24A C25 H25D 109.5 . . ?
C27 C26 C29 126.8(9) . . ?
N7 C26 C27 110.8(8) . . ?
N7 C26 C29 122.3(8) . . ?
C26 C27 H27 126.7 . . ?
C28 C27 C26 106.7(8) . . ?
C28 C27 H27 126.7 . . ?
C27 C28 C30 128.1(8) . . ?
C27 C28 N8 108.3(8) . . ?
N8 C28 C30 123.5(8) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C34 128.8(8) . . ?
N9 C31 C32 110.2(7) . . ?
N9 C31 C34 121.0(7) . . ?
C31 C32 H32 126.7 . . ?
C33 C32 C31 106.5(7) . . ?
C33 C32 H32 126.7 . . ?
C32 C33 C35 129.0(8) . . ?
N10 C33 C32 107.4(7) . . ?
N10 C33 C35 123.6(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C39 131.6(10) . . ?
N11 C36 C37 108.5(10) . . ?
N11 C36 C39 119.9(10) . . ?
C36 C37 H37 125.1 . . ?
C38 C37 C36 109.7(10) . . ?
C38 C37 H37 125.1 . . ?
C37 C38 C40 131.9(10) . . ?
C37 C38 N12 104.7(10) . . ?
N12 C38 C40 123.3(9) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
O2 C41 H41A 110.2 . . ?
O2 C41 H41B 110.2 . . ?
O2 C41 C42 107.7(8) . . ?
C41 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 103.5(9) . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
C42 C43 C44 105.0(9) . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 H43A 110.7 . . ?
C44 C43 H43B 110.7 . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
O2 C44 C43 107.3(9) . . ?
O2 C44 H44A 110.3 . . ?
O2 C44 H44B 110.3 . . ?
C7 N1 Y1 133.0(5) . . ?
C7 N1 N2 105.9(6) . . ?
N2 N1 Y1 121.1(4) . . ?
C9 N2 B1 130.2(7) . . ?
C9 N2 N1 109.1(6) . . ?
N1 N2 B1 120.7(6) . . ?
C12 N3 Y1 136.1(6) . . ?
N4 N3 Y1 117.0(5) . . ?
N4 N3 C12 105.8(7) . . ?
C14 N4 B1 127.5(8) . . ?
N3 N4 B1 122.8(7) . . ?
N3 N4 C14 109.6(7) . . ?
C17 N5 Y1 133.2(6) . . ?
C17 N5 N6 105.3(7) . . ?
N6 N5 Y1 116.6(4) . . ?
C19 N6 B1 129.1(7) . . ?
C19 N6 N5 109.9(6) . . ?
N5 N6 B1 120.7(7) . . ?
C26 N7 Y2 137.5(6) . . ?
C26 N7 N8 104.6(7) . . ?
N8 N7 Y2 117.7(5) . . ?
C28 N8 B2 127.3(8) . . ?
C28 N8 N7 109.5(7) . . ?
N7 N8 B2 123.0(7) . . ?
C31 N9 Y2 132.2(5) . . ?
C31 N9 N10 106.0(6) . . ?
N10 N9 Y2 118.1(4) . . ?
C33 N10 B2 128.6(7) . . ?
C33 N10 N9 109.9(6) . . ?
N9 N10 B2 121.4(6) . . ?
C36 N11 Y2 134.2(7) . . ?
C36 N11 N12 106.1(8) . . ?
N12 N11 Y2 118.9(5) . . ?
C38 N12 B2 127.4(8) . . ?
N11 N12 B2 121.7(7) . . ?
N11 N12 C38 110.9(8) . . ?
C22 O1 Y1 131.6(5) . . ?
C22 O1 C25 103.4(6) . . ?
C25 O1 Y1 124.8(4) . . ?
C41 O2 Y2 123.4(5) . . ?
C41 O2 C44 107.0(7) . . ?
C44 O2 Y2 129.4(6) . . ?
P6' C45A H45C 108.8 . . ?
P6' C45A H45D 108.8 . . ?
H45C C45A H45D 107.7 . . ?
C46A C45A P6' 113.8(14) . . ?
C46A C45A H45C 108.8 . . ?
C46A C45A H45D 108.8 . . ?
C47A C46A C45A 112.4(13) . . ?
C47A C46A C51A 120.0 . . ?
C51A C46A C45A 127.6(13) . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C46A C51A H51A 120.0 . . ?
C50A C51A C46A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C25 C24A H24C 110.9 . . ?
C25 C24A H24D 110.9 . . ?
C25 C24A C23A 104.3(17) . . ?
H24C C24A H24D 108.9 . . ?
C23A C24A H24C 110.9 . . ?
C23A C24A H24D 110.9 . . ?
C22 C23A H23C 111.8 . . ?
C22 C23A H23D 111.8 . . ?
C24A C23A C22 100.0(16) . . ?
C24A C23A H23C 111.8 . . ?
C24A C23A H23D 111.8 . . ?
H23C C23A H23D 109.5 . . ?

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
Y1 N1 N2 B1 3.7(9) . . . . ?
Y1 N1 N2 C9 -177.7(5) . . . . ?
Y1 N3 N4 B1 15.5(8) . . . . ?
Y1 N3 N4 C14 -168.4(4) . . . . ?
Y1 N5 N6 B1 27.2(8) . . . . ?
Y1 N5 N6 C19 -158.0(5) . . . . ?
Y2 N7 N8 B2 10.4(9) . . . . ?
Y2 N7 N8 C28 -174.7(5) . . . . ?
Y2 N9 N10 B2 22.9(9) . . . . ?
Y2 N9 N10 C33 -159.8(5) . . . . ?
Y2 N11 N12 B2 -11.0(9) . . . . ?
Y2 N11 N12 C38 170.4(5) . . . . ?
P4 P6' C45A C46A -159.7(14) . . . . ?
P5 P6 C45 C46 -175.5(12) . . . . ?
P6 C45 C46 C47 -119.0(12) . . . . ?
P6 C45 C46 C51 66.7(17) . . . . ?
C45 C46 C47 C48 -174.5(17) . . . . ?
C45 C46 C51 C50 174.1(18) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
P7 P6 C45 C46 81.6(13) . . . . ?
P5' P6' C45A C46A 96.5(15) . . . . ?
P6' C45A C46A C47A -112.0(13) . . . . ?
P6' C45A C46A C51A 67(2) . . . . ?
C7 C8 C9 C11 -178.9(9) . . . . ?
C7 C8 C9 N2 0.9(10) . . . . ?
C7 N1 N2 B1 -177.3(7) . . . . ?
C7 N1 N2 C9 1.4(9) . . . . ?
C8 C7 N1 Y1 178.1(6) . . . . ?
C8 C7 N1 N2 -0.8(9) . . . . ?
C8 C9 N2 B1 177.1(8) . . . . ?
C8 C9 N2 N1 -1.4(9) . . . . ?
C10 C7 C8 C9 -178.8(9) . . . . ?
C10 C7 N1 Y1 -3.1(12) . . . . ?
C10 C7 N1 N2 178.0(8) . . . . ?
C11 C9 N2 B1 -3.2(14) . . . . ?
C11 C9 N2 N1 178.3(8) . . . . ?
C12 C13 C14 C16 -179.2(8) . . . . ?
C12 C13 C14 N4 0.6(9) . . . . ?
C12 N3 N4 B1 -174.8(7) . . . . ?
C12 N3 N4 C14 1.3(8) . . . . ?
C13 C12 N3 Y1 165.8(6) . . . . ?
C13 C12 N3 N4 -0.9(9) . . . . ?
C13 C14 N4 B1 174.6(7) . . . . ?
C13 C14 N4 N3 -1.2(9) . . . . ?
C15 C12 C13 C14 -179.6(9) . . . . ?
C15 C12 N3 Y1 -14.4(13) . . . . ?
C15 C12 N3 N4 178.9(8) . . . . ?
C16 C14 N4 B1 -5.6(12) . . . . ?
C16 C14 N4 N3 178.6(7) . . . . ?
C17 C18 C19 C21 178.6(8) . . . . ?
C17 C18 C19 N6 0.1(9) . . . . ?
C17 N5 N6 B1 -174.4(7) . . . . ?
C17 N5 N6 C19 0.4(8) . . . . ?
C18 C17 N5 Y1 152.9(6) . . . . ?
C18 C17 N5 N6 -0.3(9) . . . . ?
C18 C19 N6 B1 173.9(7) . . . . ?
C18 C19 N6 N5 -0.3(9) . . . . ?
C20 C17 C18 C19 -179.1(8) . . . . ?
C20 C17 N5 Y1 -27.8(12) . . . . ?
C20 C17 N5 N6 179.0(7) . . . . ?
C21 C19 N6 B1 -4.8(13) . . . . ?
C21 C19 N6 N5 -179.0(7) . . . . ?
C22 C23 C24 C25 8.1(13) . . . . ?
C23 C22 O1 Y1 -140.4(7) . . . . ?
C23 C22 O1 C25 43.6(9) . . . . ?
C23 C24 C25 O1 18.4(11) . . . . ?
C24 C25 O1 Y1 144.4(6) . . . . ?
C24 C25 O1 C22 -39.2(9) . . . . ?
C25 C24A C23A C22 -29(3) . . . . ?
C26 C27 C28 C30 -175.9(8) . . . . ?
C26 C27 C28 N8 1.6(10) . . . . ?
C26 N7 N8 B2 -174.0(7) . . . . ?
C26 N7 N8 C28 0.9(9) . . . . ?
C27 C26 N7 Y2 174.3(6) . . . . ?
C27 C26 N7 N8 0.1(10) . . . . ?
C27 C28 N8 B2 173.0(8) . . . . ?
C27 C28 N8 N7 -1.6(9) . . . . ?
C29 C26 C27 C28 176.2(9) . . . . ?
C29 C26 N7 Y2 -3.1(15) . . . . ?
C29 C26 N7 N8 -177.3(9) . . . . ?
C30 C28 N8 B2 -9.3(12) . . . . ?
C30 C28 N8 N7 176.1(7) . . . . ?
C31 C32 C33 C35 179.0(9) . . . . ?
C31 C32 C33 N10 -0.2(10) . . . . ?
C31 N9 N10 B2 -176.4(7) . . . . ?
C31 N9 N10 C33 1.0(9) . . . . ?
C32 C31 N9 Y2 155.8(6) . . . . ?
C32 C31 N9 N10 -1.1(9) . . . . ?
C32 C33 N10 B2 176.6(8) . . . . ?
C32 C33 N10 N9 -0.5(9) . . . . ?
C34 C31 C32 C33 -178.3(9) . . . . ?
C34 C31 N9 Y2 -25.0(12) . . . . ?
C34 C31 N9 N10 178.1(7) . . . . ?
C35 C33 N10 B2 -2.6(14) . . . . ?
C35 C33 N10 N9 -179.7(8) . . . . ?
C36 C37 C38 C40 178.3(10) . . . . ?
C36 C37 C38 N12 0.0(11) . . . . ?
C36 N11 N12 B2 178.0(7) . . . . ?
C36 N11 N12 C38 -0.7(9) . . . . ?
C37 C36 N11 Y2 -168.4(6) . . . . ?
C37 C36 N11 N12 0.6(10) . . . . ?
C37 C38 N12 B2 -178.1(8) . . . . ?
C37 C38 N12 N11 0.4(10) . . . . ?
C39 C36 C37 C38 -178.7(10) . . . . ?
C39 C36 N11 Y2 10.1(14) . . . . ?
C39 C36 N11 N12 179.2(8) . . . . ?
C40 C38 N12 B2 3.4(14) . . . . ?
C40 C38 N12 N11 -178.1(8) . . . . ?
C41 C42 C43 C44 -28.7(12) . . . . ?
C42 C41 O2 Y2 155.5(6) . . . . ?
C42 C41 O2 C44 -20.3(11) . . . . ?
C42 C43 C44 O2 17.2(12) . . . . ?
C43 C44 O2 Y2 -173.7(6) . . . . ?
C43 C44 O2 C41 1.8(11) . . . . ?
N1 C7 C8 C9 0.0(10) . . . . ?
N2 B1 N4 C14 -124.2(8) . . . . ?
N2 B1 N4 N3 51.1(9) . . . . ?
N2 B1 N6 C19 107.9(9) . . . . ?
N2 B1 N6 N5 -78.4(9) . . . . ?
N3 C12 C13 C14 0.2(10) . . . . ?
N4 B1 N2 C9 117.2(9) . . . . ?
N4 B1 N2 N1 -64.4(9) . . . . ?
N4 B1 N6 C19 -129.3(8) . . . . ?
N4 B1 N6 N5 44.3(9) . . . . ?
N5 C17 C18 C19 0.1(10) . . . . ?
N6 B1 N2 C9 -120.3(9) . . . . ?
N6 B1 N2 N1 58.1(10) . . . . ?
N6 B1 N4 C14 113.2(8) . . . . ?
N6 B1 N4 N3 -71.5(9) . . . . ?
N7 C26 C27 C28 -1.1(11) . . . . ?
N8 B2 N10 C33 -130.8(9) . . . . ?
N8 B2 N10 N9 46.0(10) . . . . ?
N8 B2 N12 C38 123.5(9) . . . . ?
N8 B2 N12 N11 -54.9(10) . . . . ?
N9 C31 C32 C33 0.9(10) . . . . ?
N10 B2 N8 C28 119.3(8) . . . . ?
N10 B2 N8 N7 -66.8(10) . . . . ?
N10 B2 N12 C38 -114.3(9) . . . . ?
N10 B2 N12 N11 67.3(10) . . . . ?
N11 C36 C37 C38 -0.4(12) . . . . ?
N12 B2 N8 C28 -118.9(9) . . . . ?
N12 B2 N8 N7 55.1(10) . . . . ?
N12 B2 N10 C33 107.6(10) . . . . ?
N12 B2 N10 N9 -75.6(9) . . . . ?
O1 C22 C23 C24 -31.7(11) . . . . ?
O1 C22 C23A C24A 37(3) . . . . ?
O1 C25 C24A C23A 14(3) . . . . ?
O2 C41 C42 C43 30.8(12) . . . . ?
C45A C46A C47A C48A 179.1(15) . . . . ?
C45A C46A C51A C50A -178.9(17) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C51A 0.0 . . . . ?
C49A C50A C51A C46A 0.0 . . . . ?
C51A C46A C47A C48A 0.0 . . . . ?
C24A C25 O1 Y1 -166.9(17) . . . . ?
C24A C25 O1 C22 9.5(18) . . . . ?
C23A C22 O1 Y1 146.5(15) . . . . ?
C23A C22 O1 C25 -29.5(17) . . . . ?

_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 -0.032 -0.157 0.215 153.8 1.6 '0.04 Toluene'
2 0.032 0.157 0.785 153.8 2.8 '0.04 Toluene'
3 0.168 0.753 0.934 18.9 0.0 ?
4 0.167 0.624 0.589 9.3 1.7 ?
5 0.832 0.247 0.066 18.9 0.0 ?
6 0.833 0.376 0.411 9.3 1.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
