# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_201211_wangyu_0m
_database_code_depnum_ccdc_archive 'CCDC 2093720'
loop_
_audit_author_name
_audit_author_address
'wang yu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H41 B N O P, C2 H4 O0.5'
_chemical_formula_sum            'C40 H45 B N O1.5 P'
_chemical_formula_weight         605.61
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           ' C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z

_symmetry_Int_Tables_number      5
_cell_length_a                   10.9945(6)
_cell_length_b                   21.3830(11)
_cell_length_c                   14.8510(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.375(2)
_cell_angle_gamma                90
_cell_volume                     3444.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0757 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.9387. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1676
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.8605
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24348
_diffrn_reflns_theta_full        27.5640
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      180.0
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.986
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              27
_reflns_limit_k_min              -27
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                7260
_reflns_number_total             7902
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.2489
_refine_diff_density_min         -0.2788
_refine_diff_density_rms         0.0408
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_d_res_high            0.7680
_refine_ls_d_res_low             9.6740
_refine_ls_goodness_of_fit_ref   1.0292
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7902
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.0292
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+0.6596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.0997
_olex2_refinement_description    
;
1. Others
 Fixed U12: O3(-0)
 Fixed U23: O3(0)
 Fixed Uiso: H8(0.033) H22(0.037) H5(0.034) H13(0.037) H4(0.036) H11(0.037)
 H34(0.059) H17a(0.049) H17b(0.049) H17c(0.049) H24a(0.047) H24b(0.047)
 H24c(0.047) H32(0.044) H25a(0.075) H25b(0.075) H25c(0.075) H26a(0.065)
 H26b(0.065) H26c(0.065) H20(0.04) H28(0.046) H35(0.077) H30(0.052) H15a(0.062)
 H15b(0.062) H15c(0.062) H31(0.054) H16a(0.07) H16b(0.07) H16c(0.07) H29(0.058)
 H1a(0.081) H1b(0.081) H1c(0.081) H38(0.066) H2a(0.094) H2b(0.094) H2c(0.094)
 H36(0.073) H01a(0.072) H01b(0.072) H37(0.089) H01c(0.113) H01d(0.113)
 Fixed X: H8(0.4572) H22(0.07238) H5(0.52876) H13(0.3227) H4(0.68014)
 H11(0.11424) H34(0.12162) H17a(0.44807) H17b(0.4296) H17c(0.33587)
 H24a(0.09244) H24b(0.04406) H24c(-0.00759) H32(0.26634) H25a(0.17767)
 H25b(0.28919) H25c(0.15264) H26a(0.53364) H26b(0.54432) H26c(0.48458)
 H20(0.40689) H28(0.0051) H35(0.12639) H30(-0.03629) H15a(0.06392)
 H15b(0.09028) H15c(0.19206) H31(0.14932) H16a(0.27123) H16b(0.1344)
 H16c(0.15927) H29(-0.10745) H1a(0.83246) H1b(0.85871) H1c(0.799) H38(0.33811)
 H2a(0.591) H2b(0.73164) H2c(0.63086) H36(0.23631) H01a(0.37494) H01b(0.42773)
 H37(0.34369) H01c(0.4427) H01d(0.33174) O3(0.5)
 Fixed Y: H8(0.36203) H22(0.7009) H5(0.53988) H13(0.67672) H4(0.46574)
 H11(0.52437) H34(0.53931) H17a(0.64185) H17b(0.69515) H17c(0.69008)
 H24a(0.65181) H24b(0.58944) H24c(0.65615) H32(0.33802) H25a(0.70636)
 H25b(0.75024) H25c(0.76322) H26a(0.5896) H26b(0.60318) H26c(0.53912)
 H20(0.66191) H28(0.39752) H35(0.55973) H30(0.23267) H15a(0.47518)
 H15b(0.44897) H15c(0.44133) H31(0.24783) H16a(0.61934) H16b(0.59165)
 H16c(0.66357) H29(0.30658) H1a(0.41444) H1b(0.34081) H1c(0.3746) H38(0.38873)
 H2a(0.28173) H2b(0.27809) H2c(0.31131) H36(0.49609) H01a(0.35382) H01b(0.3767)
 H37(0.4111) H01c(0.28176) H01d(0.27024)
 Fixed Z: H8(0.20093) H22(0.08773) H5(0.38625) H13(0.53227) H4(0.38857)
 H11(0.54473) H34(0.04837) H17a(0.34737) H17b(0.41957) H17c(0.32537)
 H24a(0.29193) H24b(0.23817) H24c(0.20091) H32(0.29078) H25a(-0.09214) H25b(-
 0.0473) H25c(-0.02752) H26a(0.21746) H26b(0.11307) H26c(0.14052) H20(0.02956)
 H28(0.08361) H35(-0.10512) H30(0.20819) H15a(0.33989) H15b(0.44214)
 H15c(0.37719) H31(0.30446) H16a(0.69057) H16b(0.66827) H16c(0.64761)
 H29(0.09752) H1a(0.3273) H1b(0.33266) H1c(0.41115) H38(0.03443) H2a(0.27339)
 H2b(0.25824) H2c(0.18359) H36(-0.18794) H01a(0.51392) H01b(0.42444) H37(-
 0.11852) H01c(0.37442) H01d(0.431) O3(0.5)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
B1 B 0.28383(15) 0.54849(8) 0.27459(11) 0.0237(3) Uani 1.000000 1 . . .
C1 C 0.80251(18) 0.37398(11) 0.34562(16) 0.0540(5) Uani 1.000000 1 . . .
H1a H 0.832460 0.414440 0.327300 0.081000 Uiso 1.000000 1 . . .
H1b H 0.858710 0.340810 0.332660 0.081000 Uiso 1.000000 1 . . .
H1c H 0.799000 0.374600 0.411150 0.081000 Uiso 1.000000 1 . . .
C2 C 0.6569(2) 0.30371(11) 0.2491(2) 0.0624(6) Uani 1.000000 1 . . .
H2a H 0.591000 0.281730 0.273390 0.094000 Uiso 1.000000 1 . . .
H2b H 0.731640 0.278090 0.258240 0.094000 Uiso 1.000000 1 . . .
H2c H 0.630860 0.311310 0.183590 0.094000 Uiso 1.000000 1 . . .
C3 C 0.58814(14) 0.40623(8) 0.29351(11) 0.0291(3) Uani 1.000000 1 . . .
C4 C 0.60421(14) 0.46004(7) 0.34863(11) 0.0302(3) Uani 1.000000 1 . . .
H4 H 0.680140 0.465740 0.388570 0.036000 Uiso 1.000000 1 . . .
C5 C 0.51372(14) 0.50475(7) 0.34686(11) 0.0283(3) Uani 1.000000 1 . . .
H5 H 0.528760 0.539880 0.386250 0.034000 Uiso 1.000000 1 . . .
C6 C 0.39974(13) 0.50002(7) 0.28845(10) 0.0234(3) Uani 1.000000 1 . . .
C7 C 0.38373(12) 0.44444(8) 0.23776(9) 0.0244(3) Uani 1.000000 1 . . .
C8 C 0.47358(14) 0.39826(7) 0.23793(11) 0.0277(3) Uani 1.000000 1 . . .
H8 H 0.457200 0.362030 0.200930 0.033000 Uiso 1.000000 1 . . .
C9 C 0.25326(13) 0.56800(7) 0.37502(10) 0.0247(3) Uani 1.000000 1 . . .
C10 C 0.18273(14) 0.53065(7) 0.42636(10) 0.0270(3) Uani 1.000000 1 . . .
C11 C 0.16391(15) 0.54971(8) 0.51272(11) 0.0305(3) Uani 1.000000 1 . . .
H11 H 0.114240 0.524370 0.544730 0.037000 Uiso 1.000000 1 . . .
C12 C 0.21422(15) 0.60382(8) 0.55389(11) 0.0319(3) Uani 1.000000 1 . . .
C13 C 0.28597(15) 0.63949(8) 0.50551(11) 0.0312(3) Uani 1.000000 1 . . .
H13 H 0.322700 0.676720 0.532270 0.037000 Uiso 1.000000 1 . . .
C14 C 0.30629(14) 0.62248(7) 0.41827(10) 0.0268(3) Uani 1.000000 1 . . .
C15 C 0.12745(19) 0.46863(9) 0.39353(13) 0.0414(4) Uani 1.000000 1 . . .
H15a H 0.063920 0.475180 0.339890 0.062000 Uiso 1.000000 1 . . .
H15b H 0.090280 0.448970 0.442140 0.062000 Uiso 1.000000 1 . . .
H15c H 0.192060 0.441330 0.377190 0.062000 Uiso 1.000000 1 . . .
C16 C 0.1929(2) 0.62111(10) 0.64829(13) 0.0467(5) Uani 1.000000 1 . . .
H16a H 0.271230 0.619340 0.690570 0.070000 Uiso 1.000000 1 . . .
H16b H 0.134400 0.591650 0.668270 0.070000 Uiso 1.000000 1 . . .
H16c H 0.159270 0.663570 0.647610 0.070000 Uiso 1.000000 1 . . .
C17 C 0.38707(15) 0.66624(8) 0.37374(11) 0.0328(3) Uani 1.000000 1 . . .
H17a H 0.448070 0.641850 0.347370 0.049000 Uiso 1.000000 1 . . .
H17b H 0.429600 0.695150 0.419570 0.049000 Uiso 1.000000 1 . . .
H17c H 0.335870 0.690080 0.325370 0.049000 Uiso 1.000000 1 . . .
C18 C 0.27855(14) 0.60384(7) 0.19692(10) 0.0244(3) Uani 1.000000 1 . . .
C19 C 0.36838(15) 0.61432(8) 0.14026(11) 0.0299(3) Uani 1.000000 1 . . .
C20 C 0.34473(16) 0.65571(8) 0.06625(12) 0.0334(4) Uani 1.000000 1 . . .
H20 H 0.406890 0.661910 0.029560 0.040000 Uiso 1.000000 1 . . .
C21 C 0.23530(16) 0.68776(8) 0.04448(11) 0.0345(4) Uani 1.000000 1 . . .
C22 C 0.14815(15) 0.67880(8) 0.10058(11) 0.0310(3) Uani 1.000000 1 . . .
H22 H 0.072380 0.700900 0.087730 0.037000 Uiso 1.000000 1 . . .
C23 C 0.16735(14) 0.63854(7) 0.17528(10) 0.0264(3) Uani 1.000000 1 . . .
C24 C 0.06513(15) 0.63355(8) 0.23148(11) 0.0316(3) Uani 1.000000 1 . . .
H24a H 0.092440 0.651810 0.291930 0.047000 Uiso 1.000000 1 . . .
H24b H 0.044060 0.589440 0.238170 0.047000 Uiso 1.000000 1 . . .
H24c H -0.007590 0.656150 0.200910 0.047000 Uiso 1.000000 1 . . .
C25 C 0.2116(2) 0.73071(11) -0.03789(14) 0.0498(5) Uani 1.000000 1 . . .
H25a H 0.177670 0.706360 -0.092140 0.075000 Uiso 1.000000 1 . . .
H25b H 0.289190 0.750240 -0.047300 0.075000 Uiso 1.000000 1 . . .
H25c H 0.152640 0.763220 -0.027520 0.075000 Uiso 1.000000 1 . . .
C26 C 0.49370(17) 0.58388(9) 0.15402(15) 0.0435(4) Uani 1.000000 1 . . .
H26a H 0.533640 0.589600 0.217460 0.065000 Uiso 1.000000 1 . . .
H26b H 0.544320 0.603180 0.113070 0.065000 Uiso 1.000000 1 . . .
H26c H 0.484580 0.539120 0.140520 0.065000 Uiso 1.000000 1 . . .
C27 C 0.14812(14) 0.37620(7) 0.18507(10) 0.0259(3) Uani 1.000000 1 . . .
C28 C 0.03556(17) 0.36706(8) 0.12818(12) 0.0385(4) Uani 1.000000 1 . . .
H28 H 0.005100 0.397520 0.083610 0.046000 Uiso 1.000000 1 . . .
C29 C -0.03149(19) 0.31327(10) 0.13705(14) 0.0481(5) Uani 1.000000 1 . . .
H29 H -0.107450 0.306580 0.097520 0.058000 Uiso 1.000000 1 . . .
C30 C 0.0109(2) 0.26929(9) 0.20251(14) 0.0435(4) Uani 1.000000 1 . . .
H30 H -0.036290 0.232670 0.208190 0.052000 Uiso 1.000000 1 . . .
C31 C 0.1205(2) 0.27823(9) 0.25931(14) 0.0452(5) Uani 1.000000 1 . . .
H31 H 0.149320 0.247830 0.304460 0.054000 Uiso 1.000000 1 . . .
C32 C 0.19027(17) 0.33183(8) 0.25118(12) 0.0369(4) Uani 1.000000 1 . . .
H32 H 0.266340 0.338020 0.290780 0.044000 Uiso 1.000000 1 . . .
C33 C 0.22907(14) 0.46186(7) 0.05664(10) 0.0275(3) Uani 1.000000 1 . . .
C34 C 0.1669(2) 0.51263(9) 0.01473(13) 0.0490(5) Uani 1.000000 1 . . .
H34 H 0.121620 0.539310 0.048370 0.059000 Uiso 1.000000 1 . . .
C35 C 0.1699(3) 0.52481(11) -0.07643(15) 0.0642(7) Uani 1.000000 1 . . .
H35 H 0.126390 0.559730 -0.105120 0.077000 Uiso 1.000000 1 . . .
C36 C 0.2348(2) 0.48736(13) -0.12536(14) 0.0607(6) Uani 1.000000 1 . . .
H36 H 0.236310 0.496090 -0.187940 0.073000 Uiso 1.000000 1 . . .
C37 C 0.2977(3) 0.43708(16) -0.08454(16) 0.0745(8) Uani 1.000000 1 . . .
H37 H 0.343690 0.411100 -0.118520 0.089000 Uiso 1.000000 1 . . .
C38 C 0.2949(2) 0.42397(11) 0.00649(14) 0.0549(6) Uani 1.000000 1 . . .
H38 H 0.338110 0.388730 0.034430 0.066000 Uiso 1.000000 1 . . .
N1 N 0.68126(14) 0.36233(7) 0.29545(11) 0.0422(4) Uani 1.000000 1 . . .
O1 O 0.17637(9) 0.50249(5) 0.22044(7) 0.0255(2) Uani 1.000000 1 . . .
P1 P 0.23182(3) 0.447040(19) 0.17580(2) 0.02288(9) Uani 1.000000 1 . . .
C016 C 0.4362(2) 0.34490(13) 0.47358(15) 0.0603(6) Uani 1.000000 1 . . .
H01a H 0.374940 0.353820 0.513920 0.072000 Uiso 1.000000 1 . . .
H01b H 0.427730 0.376700 0.424440 0.072000 Uiso 1.000000 1 . . .
C018 C 0.4191(3) 0.28317(14) 0.4355(3) 0.0943(11) Uani 1.000000 1 . . .
H01c H 0.442700 0.281760 0.374420 0.113000 Uiso 1.000000 1 . . .
H01d H 0.331740 0.270240 0.431000 0.113000 Uiso 1.000000 1 . . .
O3 O 0.500000 0.241600 0.500000 0.277871 Uani 1.000000 2 S T P


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
B1 C6 1.629(2) . ?
B1 C9 1.635(2) . ?
B1 C18 1.647(2) . ?
B1 O1 1.6434(19) . ?
C1 N1 1.439(3) . ?
C2 N1 1.434(3) . ?
C3 C4 1.406(2) . ?
C3 C8 1.399(2) . ?
C3 N1 1.386(2) . ?
C4 C5 1.377(2) . ?
C5 C6 1.407(2) . ?
C6 C7 1.402(2) . ?
C7 C8 1.397(2) . ?
C7 P1 1.7715(14) . ?
C9 C10 1.419(2) . ?
C9 C14 1.410(2) . ?
C10 C11 1.393(2) . ?
C10 C15 1.506(2) . ?
C11 C12 1.381(2) . ?
C12 C13 1.380(2) . ?
C12 C16 1.505(2) . ?
C13 C14 1.398(2) . ?
C14 C17 1.514(2) . ?
C18 C19 1.416(2) . ?
C18 C23 1.421(2) . ?
C19 C20 1.402(2) . ?
C19 C26 1.507(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.382(2) . ?
C21 C25 1.518(2) . ?
C22 C23 1.393(2) . ?
C23 C24 1.509(2) . ?
C27 C28 1.394(2) . ?
C27 C32 1.389(2) . ?
C27 P1 1.7894(16) . ?
C28 C29 1.384(2) . ?
C29 C30 1.378(3) . ?
C30 C31 1.368(3) . ?
C31 C32 1.395(3) . ?
C33 C34 1.377(2) . ?
C33 C38 1.382(3) . ?
C33 P1 1.7932(16) . ?
C34 C35 1.384(3) . ?
C35 C36 1.359(4) . ?
C36 C37 1.366(4) . ?
C37 C38 1.386(3) . ?
O1 P1 1.5325(11) . ?
C016 C016 1.492(5) 2_656 ?
C016 C018 1.436(4) . ?
C018 O3 1.490(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 B1 C6 108.65(12) . . ?
C18 B1 C6 118.89(12) . . ?
C18 B1 C9 117.80(13) . . ?
O1 B1 C6 99.57(11) . . ?
O1 B1 C9 111.15(11) . . ?
O1 B1 C18 98.44(11) . . ?
C8 C3 C4 117.30(14) . . ?
N1 C3 C4 121.32(15) . . ?
N1 C3 C8 121.37(15) . . ?
C5 C4 C3 122.34(14) . . ?
C6 C5 C4 122.02(14) . . ?
C5 C6 B1 129.20(13) . . ?
C7 C6 B1 116.36(13) . . ?
C7 C6 C5 114.40(13) . . ?
C8 C7 C6 124.84(13) . . ?
P1 C7 C6 106.11(11) . . ?
P1 C7 C8 129.04(12) . . ?
C7 C8 C3 118.90(14) . . ?
C10 C9 B1 123.92(13) . . ?
C14 C9 B1 119.67(13) . . ?
C14 C9 C10 116.22(14) . . ?
C11 C10 C9 120.42(15) . . ?
C15 C10 C9 123.26(14) . . ?
C15 C10 C11 116.29(14) . . ?
C12 C11 C10 122.94(15) . . ?
C13 C12 C11 117.00(14) . . ?
C16 C12 C11 120.40(16) . . ?
C16 C12 C13 122.58(16) . . ?
C14 C13 C12 121.99(15) . . ?
C13 C14 C9 121.37(14) . . ?
C17 C14 C9 122.69(14) . . ?
C17 C14 C13 115.94(14) . . ?
C19 C18 B1 125.56(14) . . ?
C23 C18 B1 117.67(12) . . ?
C23 C18 C19 116.14(14) . . ?
C20 C19 C18 120.50(15) . . ?
C26 C19 C18 124.18(15) . . ?
C26 C19 C20 115.31(14) . . ?
C21 C20 C19 122.81(14) . . ?
C22 C21 C20 117.05(15) . . ?
C25 C21 C20 121.28(16) . . ?
C25 C21 C22 121.67(17) . . ?
C23 C22 C21 122.41(15) . . ?
C22 C23 C18 121.06(13) . . ?
C24 C23 C18 121.92(14) . . ?
C24 C23 C22 117.03(14) . . ?
C32 C27 C28 119.58(15) . . ?
P1 C27 C28 119.27(12) . . ?
P1 C27 C32 121.05(12) . . ?
C29 C28 C27 119.53(17) . . ?
C30 C29 C28 120.68(17) . . ?
C31 C30 C29 120.16(16) . . ?
C32 C31 C30 120.21(17) . . ?
C31 C32 C27 119.82(16) . . ?
C38 C33 C34 118.93(17) . . ?
P1 C33 C34 120.85(13) . . ?
P1 C33 C38 120.14(14) . . ?
C35 C34 C33 120.1(2) . . ?
C36 C35 C34 120.7(2) . . ?
C37 C36 C35 119.89(19) . . ?
C38 C37 C36 120.1(2) . . ?
C37 C38 C33 120.3(2) . . ?
C2 N1 C1 119.01(16) . . ?
C3 N1 C1 120.82(16) . . ?
C3 N1 C2 120.15(16) . . ?
P1 O1 B1 111.70(8) . . ?
C27 P1 C7 112.75(7) . . ?
C33 P1 C7 112.40(7) . . ?
C33 P1 C27 107.42(7) . . ?
O1 P1 C7 101.97(7) . . ?
O1 P1 C27 112.08(6) . . ?
O1 P1 C33 110.25(7) . . ?
O3 C018 C016 105.6(2) . . ?
C018 O3 C018 106.8(2) 2_656 . ?


_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_210326_wy_yxd_0m
_database_code_depnum_ccdc_archive 'CCDC 2170359'
loop_
_audit_author_name
_audit_author_address
'wang yu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-07-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H41 B N O3 P, C4 H8 O'
_chemical_formula_sum            'C42 H49 B N O4 P'
_chemical_formula_weight         673.60
_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'
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                   12.1030(5)
_cell_length_b                   12.3409(7)
_cell_length_c                   13.4164(8)
_cell_angle_alpha                88.811(2)
_cell_angle_beta                 71.353(2)
_cell_angle_gamma                75.150(2)
_cell_volume                     1831.19(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8501
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.7995.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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                6358
_reflns_number_total             8359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.045
_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)+(0.0684P)²+0.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C13(H13), C20(H20), C22(H22), C23(H23), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_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
B1 B 0.65184(14) 0.72392(15) 0.57951(13) 0.0214(3) Uani 1 1 d . . . . .
C1 C 1.05733(17) 0.48561(19) 0.12147(16) 0.0477(5) Uani 1 1 d . . . . .
H1A H 1.089479 0.454726 0.048098 0.072 Uiso 1 1 calc GR . . . .
H1B H 1.071560 0.425086 0.167983 0.072 Uiso 1 1 calc GR . . . .
H1C H 1.097977 0.542370 0.129824 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.87107(15) 0.57844(14) 0.25112(13) 0.0298(4) Uani 1 1 d . . . . .
C3 C 0.74570(15) 0.60667(15) 0.28186(13) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.707638 0.596491 0.232138 0.039 Uiso 1 1 calc R . . . .
C4 C 0.67499(14) 0.64929(15) 0.38323(13) 0.0295(4) Uani 1 1 d . . . . .
C5 C 0.53965(16) 0.6704(2) 0.40762(17) 0.0541(6) Uani 1 1 d . . . . .
H5A H 0.506402 0.633611 0.471535 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.523524 0.639852 0.348423 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.501563 0.751437 0.418663 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.72768(13) 0.66962(13) 0.45931(12) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.85497(13) 0.63761(13) 0.42638(12) 0.0237(3) Uani 1 1 d . . . . .
C8 C 0.92550(14) 0.59216(14) 0.32410(12) 0.0272(3) Uani 1 1 d . . . . .
H8 H 1.011140 0.570746 0.305015 0.033 Uiso 1 1 calc R . . . .
C9 C 0.92555(14) 0.65134(15) 0.49860(13) 0.0290(4) Uani 1 1 d . . . . .
H9A H 0.930358 0.729297 0.500578 0.044 Uiso 1 1 calc GR . . . .
H9B H 1.007312 0.601039 0.471971 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.884528 0.632537 0.569848 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.8686(2) 1.16058(18) 0.62115(18) 0.0540(6) Uani 1 1 d . . . . .
H10A H 0.929269 1.114340 0.559805 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.905759 1.209182 0.649279 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.802080 1.207029 0.599989 0.081 Uiso 1 1 calc GR . . . .
C11 C 0.78174(14) 1.00613(14) 0.66842(13) 0.0282(3) Uani 1 1 d . . . . .
C12 C 0.76604(13) 0.92120(14) 0.73644(12) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.781595 0.924549 0.801215 0.031 Uiso 1 1 calc R . . . .
C13 C 0.75549(15) 1.00225(14) 0.57593(13) 0.0294(4) Uani 1 1 d . . . . .
H13 H 0.764746 1.060572 0.529119 0.035 Uiso 1 1 calc R . . . .
C14 C 0.72793(12) 0.83106(13) 0.71171(12) 0.0227(3) Uani 1 1 d . . . . .
C15 C 0.71678(16) 0.74403(15) 0.79298(13) 0.0315(4) Uani 1 1 d . . . . .
H15A H 0.631367 0.746241 0.826469 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.750482 0.760299 0.846629 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.761287 0.669224 0.758443 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.70259(12) 0.82298(13) 0.61641(12) 0.0214(3) Uani 1 1 d . . . . .
C17 C 0.68624(17) 0.92105(15) 0.44846(14) 0.0343(4) Uani 1 1 d . . . . .
H17A H 0.755867 0.876705 0.391673 0.051 Uiso 1 1 calc GR . . . .
H17B H 0.667831 0.999686 0.430855 0.051 Uiso 1 1 calc GR . . . .
H17C H 0.616102 0.891624 0.456847 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.71557(13) 0.91353(14) 0.55074(12) 0.0249(3) Uani 1 1 d . . . . .
C19 C 0.62028(13) 0.62666(13) 0.65944(12) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.69252(14) 0.52049(13) 0.66818(13) 0.0266(3) Uani 1 1 d . . . . .
H20 H 0.773097 0.497012 0.621126 0.032 Uiso 1 1 calc R . . . .
C21 C 0.50126(13) 0.65020(13) 0.72897(12) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.45547(14) 0.58017(14) 0.80476(12) 0.0263(3) Uani 1 1 d . . . . .
H22 H 0.373762 0.602420 0.849593 0.032 Uiso 1 1 calc R . . . .
C23 C 0.65062(15) 0.44867(14) 0.74291(14) 0.0304(4) Uani 1 1 d . . . . .
H23 H 0.703944 0.378323 0.746351 0.036 Uiso 1 1 calc R . . . .
C24 C 0.53146(15) 0.47637(14) 0.81411(13) 0.0296(4) Uani 1 1 d . . . . .
C25 C 0.57166(19) 0.29781(16) 0.89611(18) 0.0475(5) Uani 1 1 d . . . . .
H25A H 0.603651 0.252755 0.828846 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.527739 0.256617 0.951301 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.638610 0.312690 0.914723 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.37324(17) 0.43634(17) 0.96528(15) 0.0413(5) Uani 1 1 d . . . . .
H26A H 0.366806 0.504283 1.005616 0.062 Uiso 1 1 calc GR . . . .
H26B H 0.361636 0.375980 1.012967 0.062 Uiso 1 1 calc GR . . . .
H26C H 0.311115 0.451931 0.930829 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.39715(13) 0.89288(13) 0.79167(13) 0.0247(3) Uani 1 1 d . . . . .
C28 C 0.43380(15) 0.98960(15) 0.76000(15) 0.0329(4) Uani 1 1 d . . . . .
H28 H 0.468395 0.999148 0.687181 0.040 Uiso 1 1 calc R . . . .
C29 C 0.41973(18) 1.07198(18) 0.83487(18) 0.0472(5) Uani 1 1 d . . . . .
H29 H 0.443226 1.138846 0.813464 0.057 Uiso 1 1 calc R . . . .
C30 C 0.3714(2) 1.05685(19) 0.94088(19) 0.0546(6) Uani 1 1 d . . . . .
H30 H 0.364261 1.112584 0.992035 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3336(2) 0.96183(19) 0.97315(17) 0.0516(5) Uani 1 1 d . . . . .
H31 H 0.299568 0.952764 1.046142 0.062 Uiso 1 1 calc R . . . .
C32 C 0.34536(17) 0.87953(16) 0.89893(14) 0.0377(4) Uani 1 1 d . . . . .
H32 H 0.318371 0.814392 0.920781 0.045 Uiso 1 1 calc R . . . .
C33 C 0.28205(13) 0.77655(13) 0.68473(12) 0.0225(3) Uani 1 1 d . . . . .
C34 C 0.18401(13) 0.87154(14) 0.71108(13) 0.0272(3) Uani 1 1 d . . . . .
H34 H 0.190923 0.939271 0.737873 0.033 Uiso 1 1 calc R . . . .
C35 C 0.07625(15) 0.86649(16) 0.69792(14) 0.0339(4) Uani 1 1 d . . . . .
H35 H 0.009320 0.931118 0.715260 0.041 Uiso 1 1 calc R . . . .
C36 C 0.06612(15) 0.76787(16) 0.65974(14) 0.0354(4) Uani 1 1 d . . . . .
H36 H -0.008162 0.764792 0.651553 0.042 Uiso 1 1 calc R . . . .
C37 C 0.16345(15) 0.67308(15) 0.63316(14) 0.0331(4) Uani 1 1 d . . . . .
H37 H 0.156161 0.605601 0.606213 0.040 Uiso 1 1 calc R . . . .
C38 C 0.27123(14) 0.67741(14) 0.64614(13) 0.0288(4) Uani 1 1 d . . . . .
H38 H 0.337907 0.612554 0.628668 0.035 Uiso 1 1 calc R . . . .
N1 N 0.49107(15) 0.40229(14) 0.88652(14) 0.0503(5) Uani 1 1 d . . . . .
O1 O 0.82314(12) 1.08963(11) 0.70021(10) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.93178(11) 0.53560(12) 0.14818(9) 0.0416(3) Uani 1 1 d . . . . .
O3 O 0.51398(9) 0.79669(9) 0.59059(8) 0.0219(2) Uani 1 1 d . . . . .
P1 P 0.42369(3) 0.78139(3) 0.69647(3) 0.02019(11) Uani 1 1 d . . . . .
C1AA C 0.0615(4) 0.8149(4) 1.1114(3) 0.1241(15) Uani 1 1 d . . . . .
H1AA H 0.052551 0.781300 1.180209 0.149 Uiso 1 1 calc R . . . .
H1AB H 0.094654 0.880309 1.111724 0.149 Uiso 1 1 calc R . . . .
C2AA C -0.0542(4) 0.8512(4) 1.0967(3) 0.1173(13) Uani 1 1 d . . . . .
H2AA H -0.074841 0.933086 1.088405 0.141 Uiso 1 1 calc R . . . .
H2AB H -0.117612 0.834672 1.158243 0.141 Uiso 1 1 calc R . . . .
C3AA C -0.0452(3) 0.7899(3) 1.0022(3) 0.0943(10) Uani 1 1 d . . . . .
H3AA H -0.066801 0.842643 0.950627 0.113 Uiso 1 1 calc R . . . .
H3AB H -0.100436 0.740309 1.019405 0.113 Uiso 1 1 calc R . . . .
C4AA C 0.0816(2) 0.7228(2) 0.9586(2) 0.0631(6) Uani 1 1 d . . . . .
H4AA H 0.084386 0.642841 0.948234 0.076 Uiso 1 1 calc R . . . .
H4AB H 0.120763 0.749317 0.889402 0.076 Uiso 1 1 calc R . . . .
O0AA O 0.14302(17) 0.73391(18) 1.02863(17) 0.0773(5) Uani 1 1 d . . . . .


_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
B1 C6 1.636(2) . ?
B1 C16 1.650(2) . ?
B1 C19 1.630(2) . ?
B1 O3 1.6406(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.414(2) . ?
C2 C3 1.389(2) . ?
C2 C8 1.378(2) . ?
C2 O2 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 C5 1.517(2) . ?
C4 C6 1.421(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(2) . ?
C7 C8 1.401(2) . ?
C7 C9 1.519(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 O1 1.425(2) . ?
C11 C12 1.385(2) . ?
C11 C13 1.380(2) . ?
C11 O1 1.3836(19) . ?
C12 H12 0.9500 . ?
C12 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C13 C18 1.392(2) . ?
C14 C15 1.514(2) . ?
C14 C16 1.418(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.418(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.519(2) . ?
C19 C20 1.403(2) . ?
C19 C21 1.402(2) . ?
C20 H20 0.9500 . ?
C20 C23 1.384(2) . ?
C21 C22 1.392(2) . ?
C21 P1 1.7737(15) . ?
C22 H22 0.9500 . ?
C22 C24 1.402(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.410(2) . ?
C24 N1 1.381(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 N1 1.435(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 N1 1.440(2) . ?
C27 C28 1.390(2) . ?
C27 C32 1.399(2) . ?
C27 P1 1.7921(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(2) . ?
C33 C38 1.391(2) . ?
C33 P1 1.7868(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(2) . ?
C38 H38 0.9500 . ?
O3 P1 1.5328(10) . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C2AA 1.432(5) . ?
C1AA O0AA 1.430(4) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.450(5) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C4AA 1.475(4) . ?
C4AA H4AA 0.9900 . ?
C4AA H4AB 0.9900 . ?
C4AA O0AA 1.399(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 B1 C16 113.85(12) . . ?
C6 B1 O3 111.96(11) . . ?
C19 B1 C6 111.01(13) . . ?
C19 B1 C16 119.27(12) . . ?
C19 B1 O3 99.25(10) . . ?
O3 B1 C16 99.72(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
C8 C2 C3 118.86(15) . . ?
C8 C2 O2 124.99(15) . . ?
O2 C2 C3 116.13(15) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.49(15) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 115.86(15) . . ?
C3 C4 C6 121.30(15) . . ?
C6 C4 C5 122.83(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 B1 124.93(13) . . ?
C7 C6 B1 119.34(13) . . ?
C7 C6 C4 115.72(14) . . ?
C6 C7 C9 122.46(14) . . ?
C8 C7 C6 122.30(14) . . ?
C8 C7 C9 115.24(13) . . ?
C2 C8 C7 120.23(15) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
C13 C11 C12 118.95(15) . . ?
C13 C11 O1 125.05(15) . . ?
O1 C11 C12 116.01(15) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C14 121.27(14) . . ?
C14 C12 H12 119.4 . . ?
C11 C13 H13 119.8 . . ?
C11 C13 C18 120.49(15) . . ?
C18 C13 H13 119.8 . . ?
C12 C14 C15 115.18(14) . . ?
C12 C14 C16 121.37(14) . . ?
C16 C14 C15 123.45(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 B1 126.41(13) . . ?
C14 C16 C18 115.63(14) . . ?
C18 C16 B1 117.84(13) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C13 C18 C16 122.24(14) . . ?
C13 C18 C17 115.27(14) . . ?
C16 C18 C17 122.49(14) . . ?
C20 C19 B1 130.26(13) . . ?
C21 C19 B1 115.72(13) . . ?
C21 C19 C20 113.99(13) . . ?
C19 C20 H20 118.8 . . ?
C23 C20 C19 122.35(14) . . ?
C23 C20 H20 118.8 . . ?
C19 C21 P1 106.29(11) . . ?
C22 C21 C19 125.35(14) . . ?
C22 C21 P1 128.31(12) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C24 119.16(14) . . ?
C24 C22 H22 120.4 . . ?
C20 C23 H23 118.9 . . ?
C20 C23 C24 122.24(15) . . ?
C24 C23 H23 118.9 . . ?
C22 C24 C23 116.81(14) . . ?
N1 C24 C22 122.01(15) . . ?
N1 C24 C23 121.13(15) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
C28 C27 C32 119.93(16) . . ?
C28 C27 P1 120.38(13) . . ?
C32 C27 P1 119.59(13) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.80(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.66(18) . . ?
C31 C32 H32 120.2 . . ?
C34 C33 P1 120.75(12) . . ?
C38 C33 C34 119.99(14) . . ?
C38 C33 P1 119.24(12) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.56(16) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.14(16) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.59(15) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.62(16) . . ?
C38 C37 H37 120.2 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.10(15) . . ?
C37 C38 H38 120.0 . . ?
C24 N1 C25 120.79(16) . . ?
C24 N1 C26 120.22(15) . . ?
C25 N1 C26 118.21(15) . . ?
C11 O1 C10 116.31(14) . . ?
C2 O2 C1 116.84(14) . . ?
P1 O3 B1 111.22(8) . . ?
C21 P1 C27 112.17(7) . . ?
C21 P1 C33 111.59(7) . . ?
C33 P1 C27 108.62(7) . . ?
O3 P1 C21 101.27(6) . . ?
O3 P1 C27 110.88(7) . . ?
O3 P1 C33 112.22(6) . . ?
H1AA C1AA H1AB 108.1 . . ?
C2AA C1AA H1AA 109.6 . . ?
C2AA C1AA H1AB 109.6 . . ?
C2AA C1AA O0AA 110.3(3) . . ?
O0AA C1AA H1AA 109.6 . . ?
O0AA C1AA H1AB 109.6 . . ?
C1AA C2AA H2AA 110.4 . . ?
C1AA C2AA H2AB 110.4 . . ?
C1AA C2AA C3AA 106.6(3) . . ?
H2AA C2AA H2AB 108.6 . . ?
C3AA C2AA H2AA 110.4 . . ?
C3AA C2AA H2AB 110.4 . . ?
C2AA C3AA H3AA 110.5 . . ?
C2AA C3AA H3AB 110.5 . . ?
C2AA C3AA C4AA 106.3(3) . . ?
H3AA C3AA H3AB 108.7 . . ?
C4AA C3AA H3AA 110.5 . . ?
C4AA C3AA H3AB 110.5 . . ?
C3AA C4AA H4AA 109.8 . . ?
C3AA C4AA H4AB 109.8 . . ?
H4AA C4AA H4AB 108.3 . . ?
O0AA C4AA C3AA 109.2(2) . . ?
O0AA C4AA H4AA 109.8 . . ?
O0AA C4AA H4AB 109.8 . . ?
C4AA O0AA C1AA 107.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
