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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_myb485a_0ma
_database_code_depnum_ccdc_archive 'CCDC 1860668'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 Al N2 O3 P'
_chemical_formula_sum            'C33 H46 Al N2 O3 P'
_chemical_formula_weight         576.67
_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'
Al Al 0.0645 0.0514 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.0738(7)
_cell_length_b                   10.0930(4)
_cell_length_c                   35.0786(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6753.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0536 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.9145. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_preparation       recrystallization
_exptl_crystal_recrystallization_method 'toluene solution layered with hexane'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            109152
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.081
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13702
_reflns_number_total             17240
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         17240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+2.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1232
_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:
 C3(H3a,H3b), C2(H2a,H2b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C25(H25), C23(H23), C4(H4), C11(H11), C9(H9)
2.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C27(H27a,H27b,H27c), C29(H29a,H29b,H29c), C32(H32a,H32b,
 H32c), C31(H31a,H31b,H31c), C15(H15a,H15b,H15c), C18(H18a,H18b,H18c), C33(H33a,
 H33b,H33c), C17(H17a,H17b,H17c), C14(H14a,H14b,H14c), C19(H19a,H19b,H19c),
 C13(H13a,H13b,H13c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41834(2) 0.52350(2) 0.69332(2) 0.01003(5) Uani 1 1 d . . . . .
P1 P 0.59901(2) 0.39400(3) 0.63200(2) 0.03088(7) Uani 1 1 d . . . . .
O2 O 0.37294(3) 0.42439(5) 0.72671(2) 0.01246(10) Uani 1 1 d . . . . .
O1 O 0.50987(3) 0.47255(7) 0.69193(2) 0.01672(11) Uani 1 1 d . . . . .
O3 O 0.38424(4) 0.43264(6) 0.65361(2) 0.01588(11) Uani 1 1 d . . . . .
N1 N 0.41117(4) 0.68857(6) 0.66372(2) 0.01191(11) Uani 1 1 d . . . . .
N2 N 0.43862(3) 0.65445(6) 0.73416(2) 0.01033(10) Uani 1 1 d . . . . .
C21 C 0.37314(4) 0.41699(7) 0.76454(2) 0.01007(11) Uani 1 1 d . . . . .
C20 C 0.40214(4) 0.51943(7) 0.78723(2) 0.01074(11) Uani 1 1 d . . . . .
C5 C 0.43085(4) 0.63771(7) 0.77036(2) 0.01087(11) Uani 1 1 d . . . . .
H5 H 0.4449 0.7075 0.7869 0.013 Uiso 1 1 calc R . . . .
C22 C 0.34328(4) 0.30538(7) 0.78312(2) 0.01187(12) Uani 1 1 d . . . . .
C25 C 0.40054(4) 0.51259(7) 0.82733(2) 0.01275(12) Uani 1 1 d . . . . .
H25 H 0.4199 0.5831 0.8419 0.015 Uiso 1 1 calc R . . . .
C23 C 0.34388(4) 0.30327(8) 0.82283(2) 0.01416(13) Uani 1 1 d . . . . .
H23 H 0.3244 0.2280 0.8352 0.017 Uiso 1 1 calc R . . . .
C4 C 0.40226(4) 0.69544(8) 0.62707(2) 0.01423(13) Uani 1 1 d . . . . .
H4 H 0.4043 0.7810 0.6158 0.017 Uiso 1 1 calc R . . . .
C3 C 0.42043(5) 0.81307(7) 0.68503(2) 0.01422(13) Uani 1 1 d . . . . .
H3A H 0.3744 0.8483 0.6933 0.017 Uiso 1 1 calc R . . . .
H3B H 0.4437 0.8804 0.6689 0.017 Uiso 1 1 calc R . . . .
C2 C 0.46573(4) 0.78033(7) 0.71951(2) 0.01307(12) Uani 1 1 d . . . . .
H2A H 0.5155 0.7713 0.7120 0.016 Uiso 1 1 calc R . . . .
H2B H 0.4619 0.8507 0.7391 0.016 Uiso 1 1 calc R . . . .
C1 C 0.54847(5) 0.43839(8) 0.66472(2) 0.01521(13) Uani 1 1 d . . . . .
C24 C 0.37128(4) 0.40487(8) 0.84600(2) 0.01337(12) Uani 1 1 d . . . . .
C26 C 0.31136(4) 0.19078(7) 0.76020(3) 0.01539(14) Uani 1 1 d . . . . .
C6 C 0.38963(5) 0.58597(8) 0.60212(2) 0.01515(13) Uani 1 1 d . . . . .
C7 C 0.37952(4) 0.45664(8) 0.61672(2) 0.01494(13) Uani 1 1 d . . . . .
C28 C 0.36679(5) 0.12970(8) 0.73355(3) 0.01997(16) Uani 1 1 d . . . . .
H28A H 0.3845 0.1979 0.7161 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.3455 0.0577 0.7188 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.4057 0.0946 0.7488 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.38471(5) 0.61249(9) 0.56267(2) 0.02008(16) Uani 1 1 d . . . . .
H11 H 0.3920 0.7003 0.5537 0.024 Uiso 1 1 calc R . . . .
C9 C 0.35830(6) 0.38565(10) 0.55223(3) 0.02238(17) Uani 1 1 d . . . . .
H9 H 0.3471 0.3166 0.5348 0.027 Uiso 1 1 calc R . . . .
C27 C 0.24823(5) 0.24144(9) 0.73697(3) 0.02016(16) Uani 1 1 d . . . . .
H27A H 0.2117 0.2728 0.7544 0.030 Uiso 1 1 calc GR . . . .
H27B H 0.2296 0.1692 0.7213 0.030 Uiso 1 1 calc GR . . . .
H27C H 0.2632 0.3145 0.7205 0.030 Uiso 1 1 calc GR . . . .
C30 C 0.37043(5) 0.39522(8) 0.88961(2) 0.01708(14) Uani 1 1 d . . . . .
C8 C 0.36224(5) 0.35296(9) 0.59054(2) 0.01919(16) Uani 1 1 d . . . . .
C29 C 0.28471(5) 0.07917(9) 0.78626(3) 0.02397(18) Uani 1 1 d . . . . .
H29A H 0.3239 0.0436 0.8012 0.036 Uiso 1 1 calc GR . . . .
H29B H 0.2643 0.0084 0.7707 0.036 Uiso 1 1 calc GR . . . .
H29C H 0.2489 0.1143 0.8036 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.31448(5) 0.29778(10) 0.90378(3) 0.02433(18) Uani 1 1 d . . . . .
H32A H 0.2688 0.3221 0.8931 0.036 Uiso 1 1 calc GR . . . .
H32B H 0.3121 0.3012 0.9317 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.3268 0.2078 0.8957 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.36956(6) 0.51346(10) 0.53694(2) 0.02243(18) Uani 1 1 d . . . . .
C31 C 0.44251(6) 0.34560(13) 0.90308(3) 0.0290(2) Uani 1 1 d . . . . .
H31A H 0.4522 0.2590 0.8916 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.4425 0.3373 0.9309 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.4788 0.4088 0.8953 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.34906(7) 0.21120(10) 0.60475(3) 0.0283(2) Uani 1 1 d . . . . .
C15 C 0.41305(7) 0.44303(13) 0.47234(3) 0.0327(2) Uani 1 1 d . . . . .
H15A H 0.4615 0.4639 0.4795 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.4071 0.4557 0.4448 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.4027 0.3507 0.4789 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.41608(8) 0.15729(11) 0.62347(4) 0.0353(3) Uani 1 1 d . . . . .
H18A H 0.4542 0.1566 0.6047 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.4077 0.0669 0.6326 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.4291 0.2140 0.6450 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.35625(8) 0.53131(11) 0.90749(3) 0.0334(3) Uani 1 1 d . . . . .
H33A H 0.3939 0.5926 0.9005 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.3544 0.5226 0.9353 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.3114 0.5656 0.8981 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.36266(7) 0.53525(11) 0.49393(3) 0.0307(2) Uani 1 1 d . . . . .
C17 C 0.28788(8) 0.21100(14) 0.63315(4) 0.0389(3) Uani 1 1 d . . . . .
H17A H 0.2998 0.2664 0.6551 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.2789 0.1201 0.6417 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.2458 0.2463 0.6207 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.28762(8) 0.50149(19) 0.48131(3) 0.0490(4) Uani 1 1 d . . . . .
H14A H 0.2766 0.4101 0.4886 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.2838 0.5109 0.4536 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.2546 0.5620 0.4937 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.32901(10) 0.11672(13) 0.57207(4) 0.0473(4) Uani 1 1 d . . . . .
H19A H 0.2862 0.1488 0.5597 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.3208 0.0278 0.5823 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.3672 0.1135 0.5534 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.37973(13) 0.67827(14) 0.48273(3) 0.0583(5) Uani 1 1 d . . . . .
H13A H 0.3472 0.7386 0.4956 0.087 Uiso 1 1 calc GR . . . .
H13B H 0.3750 0.6884 0.4551 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.4279 0.6993 0.4904 0.087 Uiso 1 1 calc GR . . . .


_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
Al1 O2 1.7670(6) . ?
Al1 O1 1.8206(7) . ?
Al1 O3 1.7901(6) . ?
Al1 N1 1.9679(7) . ?
Al1 N2 1.9873(7) . ?
P1 C1 1.5646(9) . ?
O2 C21 1.3293(9) . ?
O1 C1 1.2538(10) . ?
O3 C7 1.3195(10) . ?
N1 C4 1.2985(10) . ?
N1 C3 1.4729(10) . ?
N2 C5 1.2893(10) . ?
N2 C2 1.4648(10) . ?
C21 C20 1.4173(10) . ?
C21 C22 1.4207(10) . ?
C20 C5 1.4407(10) . ?
C20 C25 1.4086(11) . ?
C5 H5 0.9500 . ?
C22 C23 1.3931(11) . ?
C22 C26 1.5345(11) . ?
C25 H25 0.9500 . ?
C25 C24 1.3864(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.4090(11) . ?
C4 H4 0.9500 . ?
C4 C6 1.4300(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5227(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 C30 1.5329(11) . ?
C26 C28 1.5401(13) . ?
C26 C27 1.5413(12) . ?
C26 C29 1.5371(13) . ?
C6 C7 1.4155(12) . ?
C6 C11 1.4126(11) . ?
C7 C8 1.4308(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.3774(13) . ?
C9 H9 0.9500 . ?
C9 C8 1.3860(13) . ?
C9 C10 1.4134(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 C32 1.5341(13) . ?
C30 C31 1.5377(14) . ?
C30 C33 1.5341(14) . ?
C8 C16 1.5358(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C10 C12 1.5304(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 C18 1.5366(17) . ?
C16 C17 1.5342(19) . ?
C16 C19 1.5395(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.5375(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C12 C14 1.536(2) . ?
C12 C13 1.531(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O2 Al1 O1 109.13(3) . . ?
O2 Al1 O3 92.73(3) . . ?
O2 Al1 N1 142.65(3) . . ?
O2 Al1 N2 89.66(3) . . ?
O1 Al1 N1 106.96(3) . . ?
O1 Al1 N2 91.17(3) . . ?
O3 Al1 O1 100.54(3) . . ?
O3 Al1 N1 89.87(3) . . ?
O3 Al1 N2 166.52(3) . . ?
N1 Al1 N2 80.26(3) . . ?
C21 O2 Al1 133.80(5) . . ?
C1 O1 Al1 131.38(6) . . ?
C7 O3 Al1 133.93(6) . . ?
C4 N1 Al1 125.22(5) . . ?
C4 N1 C3 118.21(7) . . ?
C3 N1 Al1 116.49(5) . . ?
C5 N2 Al1 126.90(5) . . ?
C5 N2 C2 119.98(6) . . ?
C2 N2 Al1 113.12(5) . . ?
O2 C21 C20 121.40(6) . . ?
O2 C21 C22 120.09(6) . . ?
C20 C21 C22 118.51(7) . . ?
C21 C20 C5 121.47(7) . . ?
C25 C20 C21 121.11(7) . . ?
C25 C20 C5 117.34(6) . . ?
N2 C5 C20 123.85(7) . . ?
N2 C5 H5 118.1 . . ?
C20 C5 H5 118.1 . . ?
C21 C22 C26 121.09(7) . . ?
C23 C22 C21 117.87(7) . . ?
C23 C22 C26 121.04(7) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.24(7) . . ?
C24 C25 H25 119.4 . . ?
C22 C23 H23 117.7 . . ?
C22 C23 C24 124.65(7) . . ?
C24 C23 H23 117.7 . . ?
N1 C4 H4 117.0 . . ?
N1 C4 C6 125.92(7) . . ?
C6 C4 H4 117.0 . . ?
N1 C3 H3A 110.4 . . ?
N1 C3 H3B 110.4 . . ?
N1 C3 C2 106.63(6) . . ?
H3A C3 H3B 108.6 . . ?
C2 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
N2 C2 C3 105.46(6) . . ?
N2 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O1 C1 P1 177.61(8) . . ?
C25 C24 C23 116.60(7) . . ?
C25 C24 C30 121.69(7) . . ?
C23 C24 C30 121.69(7) . . ?
C22 C26 C28 110.34(7) . . ?
C22 C26 C27 109.69(6) . . ?
C22 C26 C29 111.84(7) . . ?
C28 C26 C27 110.38(8) . . ?
C29 C26 C28 107.14(7) . . ?
C29 C26 C27 107.40(7) . . ?
C7 C6 C4 120.93(7) . . ?
C11 C6 C4 117.67(8) . . ?
C11 C6 C7 121.35(8) . . ?
O3 C7 C6 120.99(7) . . ?
O3 C7 C8 120.72(8) . . ?
C6 C7 C8 118.26(7) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.22(9) . . ?
C10 C11 H11 119.4 . . ?
C8 C9 H9 117.4 . . ?
C8 C9 C10 125.24(8) . . ?
C10 C9 H9 117.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C30 C32 111.82(8) . . ?
C24 C30 C31 108.54(7) . . ?
C24 C30 C33 110.68(7) . . ?
C32 C30 C31 108.28(8) . . ?
C32 C30 C33 108.58(8) . . ?
C33 C30 C31 108.88(9) . . ?
C7 C8 C16 120.71(8) . . ?
C9 C8 C7 117.44(8) . . ?
C9 C8 C16 121.85(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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C10 C9 116.46(8) . . ?
C11 C10 C12 124.04(9) . . ?
C9 C10 C12 119.48(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C8 C16 C18 109.42(9) . . ?
C8 C16 C19 112.08(9) . . ?
C18 C16 C19 107.80(10) . . ?
C17 C16 C8 109.66(9) . . ?
C17 C16 C18 110.78(10) . . ?
C17 C16 C19 107.08(11) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 C12 C15 110.18(9) . . ?
C10 C12 C14 109.40(11) . . ?
C10 C12 C13 111.73(9) . . ?
C14 C12 C15 107.83(10) . . ?
C13 C12 C15 108.15(12) . . ?
C13 C12 C14 109.46(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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

data_myb4157a
_database_code_depnum_ccdc_archive 'CCDC 1876471'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C O P, C9 H17 N2'
_chemical_formula_sum            'C10 H17 N2 O P'
_chemical_formula_weight         212.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30ONP
_chemical_oxdiff_usercomment     Toluene/THF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2080(2)
_cell_length_b                   14.4448(3)
_cell_length_c                   11.7071(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.729(3)
_cell_angle_gamma                90
_cell_volume                     1197.61(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      30.3670
_cell_measurement_theta_min      2.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17624
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  48.00   1.00   10.00    --  -20.87  77.00-150.00   97
  2  ω    -49.00  48.00   1.00   10.00    --  -20.87  77.00   0.00   97
  3  ω     -7.00  91.00   1.00   10.00    --   21.49  77.00 -30.00   98
  4  ω     -7.00  91.00   1.00   10.00    --   21.49  77.00-150.00   98
  5  ω     -7.00  91.00   1.00   10.00    --   21.49  77.00-120.00   98
  6  ω     -7.00  91.00   1.00   10.00    --   21.49  77.00  90.00   98
  7  ω    -95.00 -68.00   1.00   10.00    --  -20.87-179.00-180.00   27
  8  ω     34.00  96.00   1.00   10.00    --   21.49 179.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0127807000
_diffrn_orient_matrix_UB_12      -0.0485483000
_diffrn_orient_matrix_UB_13      -0.0063336000
_diffrn_orient_matrix_UB_21      -0.0068817000
_diffrn_orient_matrix_UB_22      0.0044382000
_diffrn_orient_matrix_UB_23      -0.0610073000
_diffrn_orient_matrix_UB_31      0.0990418000
_diffrn_orient_matrix_UB_32      -0.0059532000
_diffrn_orient_matrix_UB_33      0.0064921000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2756
_reflns_number_total             2978
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.096
_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)+(0.0444P)²+0.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22658(6) 0.38847(3) 0.84283(3) 0.03184(13) Uani 1 1 d . . . . .
N2 N 0.45801(14) 0.40927(7) 0.37591(9) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.61502(14) 0.30720(7) 0.49020(8) 0.0166(2) Uani 1 1 d . . . . .
O1 O 0.18743(16) 0.32991(9) 0.61174(9) 0.0386(3) Uani 1 1 d . . . . .
C3 C 0.74035(18) 0.37634(9) 0.47577(11) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.8679 0.3787 0.5091 0.022 Uiso 1 1 calc R . . . .
C2 C 0.44572(17) 0.32885(9) 0.42928(10) 0.0178(2) Uani 1 1 d . . . . .
H2 H 0.3367 0.2935 0.4248 0.021 Uiso 1 1 calc R . . . .
C4 C 0.64262(17) 0.44019(9) 0.40395(11) 0.0198(3) Uani 1 1 d . . . . .
H4 H 0.6905 0.4946 0.3783 0.024 Uiso 1 1 calc R . . . .
C8 C 0.65519(18) 0.22269(9) 0.56261(11) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.5409 0.1845 0.5501 0.025 Uiso 1 1 calc R . . . .
C5 C 0.30126(17) 0.45631(9) 0.29629(10) 0.0189(3) Uani 1 1 d . . . . .
H5 H 0.3145 0.5232 0.3092 0.023 Uiso 1 1 calc R . . . .
C1 C 0.20500(18) 0.35365(9) 0.71156(12) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.11363(18) 0.42631(10) 0.32483(12) 0.0250(3) Uani 1 1 d . . . . .
H7A H 0.0921 0.3622 0.3050 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.0141 0.4631 0.2811 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.1158 0.4346 0.4064 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.69904(19) 0.25006(11) 0.69039(11) 0.0261(3) Uani 1 1 d . . . . .
H10A H 0.8122 0.2867 0.7051 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.7167 0.1953 0.7377 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.5959 0.2855 0.7090 0.039 Uiso 1 1 calc GR . . . .
C6 C 0.3151(2) 0.43656(10) 0.17072(11) 0.0256(3) Uani 1 1 d . . . . .
H6A H 0.4362 0.4562 0.1569 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.2174 0.4696 0.1199 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.3005 0.3713 0.1560 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.8116(2) 0.16725(10) 0.52410(13) 0.0301(3) Uani 1 1 d . . . . .
H9A H 0.7788 0.1552 0.4422 0.045 Uiso 1 1 calc GR . . . .
H9B H 0.8278 0.1096 0.5657 0.045 Uiso 1 1 calc GR . . . .
H9C H 0.9273 0.2018 0.5401 0.045 Uiso 1 1 calc GR . . . .


_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 C1 1.5968(15) . ?
N2 C2 1.3298(16) . ?
N2 C4 1.3839(15) . ?
N2 C5 1.4882(15) . ?
N1 C3 1.3779(16) . ?
N1 C2 1.3309(15) . ?
N1 C8 1.4837(15) . ?
O1 C1 1.2017(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.3540(18) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C8 H8 0.9800 . ?
C8 C10 1.5225(18) . ?
C8 C9 1.518(2) . ?
C5 H5 0.9800 . ?
C5 C7 1.5155(18) . ?
C5 C6 1.5189(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C4 108.40(10) . . ?
C2 N2 C5 125.73(10) . . ?
C4 N2 C5 125.84(10) . . ?
C3 N1 C8 127.13(10) . . ?
C2 N1 C3 108.70(10) . . ?
C2 N1 C8 124.15(10) . . ?
N1 C3 H3 126.5 . . ?
C4 C3 N1 107.01(11) . . ?
C4 C3 H3 126.5 . . ?
N2 C2 N1 108.81(11) . . ?
N2 C2 H2 125.6 . . ?
N1 C2 H2 125.6 . . ?
N2 C4 H4 126.5 . . ?
C3 C4 N2 107.07(11) . . ?
C3 C4 H4 126.5 . . ?
N1 C8 H8 108.0 . . ?
N1 C8 C10 109.30(11) . . ?
N1 C8 C9 109.94(11) . . ?
C10 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C9 C8 C10 113.51(11) . . ?
N2 C5 H5 108.2 . . ?
N2 C5 C7 109.63(10) . . ?
N2 C5 C6 109.96(10) . . ?
C7 C5 H5 108.2 . . ?
C7 C5 C6 112.45(11) . . ?
C6 C5 H5 108.2 . . ?
O1 C1 P1 178.18(13) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_myb4130b
_database_code_depnum_ccdc_archive 'CCDC 1860673'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 Ga N2 O3 P'
_chemical_formula_sum            'C33 H46 Ga N2 O3 P'
_chemical_formula_weight         619.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H30OPNGa
_chemical_oxdiff_usercomment     toluene/hexane
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'
Ga Ga 0.2307 1.6083 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4606(2)
_cell_length_b                   15.6198(3)
_cell_length_c                   18.0911(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.324(2)
_cell_angle_gamma                90
_cell_volume                     3163.90(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8902
_cell_measurement_temperature    100.01(18)
_cell_measurement_theta_max      30.0430
_cell_measurement_theta_min      2.2320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.740
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  20.00   1.00   86.98    --  -20.71 -99.00-120.00   45
  2  ω     34.00  95.00   1.00   86.98    --   21.18 179.00  30.00   61
  3  ω     -1.00  92.00   1.00   86.98    --   21.18  38.00  90.00   93
  4  ω    -47.00  40.00   1.00   86.98    --   21.18 -57.00 -30.00   87
  5  ω      0.00  57.00   1.00   86.98    --   21.18 -99.00  60.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0012861000
_diffrn_orient_matrix_UB_12      -0.0454246000
_diffrn_orient_matrix_UB_13      0.0004038000
_diffrn_orient_matrix_UB_21      0.0628526000
_diffrn_orient_matrix_UB_22      0.0008980000
_diffrn_orient_matrix_UB_23      0.0042128000
_diffrn_orient_matrix_UB_31      0.0068762000
_diffrn_orient_matrix_UB_32      0.0003530000
_diffrn_orient_matrix_UB_33      0.0399483000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6342
_reflns_number_total             7848
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.082
_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     373
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0446
_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)+(0.0503P)²+1.9127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1161
_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:
 C2(H2a,H2b), C3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C11(H11), C25(H25), C5(H5), C4(H4)
2.c Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C19(H19a,H19b,
 H19c), C28(H28a,H28b,H28c), C14(H14a,H14b,H14c), C31(H31a,H31b,H31c), C13(H13a,
 H13b,H13c), C18(H18a,H18b,H18c), C29(H29a,H29b,H29c), C16(H16a,H16b,H16c),
 C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.70153(2) 0.41311(2) 0.48712(2) 0.01543(8) Uani 1 1 d . . . . .
P1 P 0.88154(7) 0.39144(5) 0.44445(4) 0.03054(17) Uani 1 1 d . . . . .
O3 O 0.59238(14) 0.33010(10) 0.43474(8) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.70021(14) 0.35095(10) 0.57559(8) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.59396(18) 0.50654(12) 0.43252(10) 0.0165(4) Uani 1 1 d . . . . .
N1 N 0.75840(18) 0.51636(12) 0.55537(10) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.3287(2) 0.34471(15) 0.23625(12) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.8717(2) 0.29208(15) 0.76087(12) 0.0156(4) Uani 1 1 d . . . . .
H23 H 0.8815 0.2450 0.7931 0.019 Uiso 1 1 calc R . . . .
C9 C 0.3673(2) 0.26623(15) 0.27191(12) 0.0152(4) Uani 1 1 d . . . . .
H9 H 0.3310 0.2164 0.2500 0.018 Uiso 1 1 calc R . . . .
C22 C 0.7934(2) 0.28382(15) 0.69101(12) 0.0152(4) Uani 1 1 d . . . . .
C21 C 0.7774(2) 0.35626(15) 0.64227(11) 0.0149(4) Uani 1 1 d . . . . .
C24 C 0.9371(2) 0.36663(15) 0.78628(12) 0.0148(4) Uani 1 1 d . . . . .
C26 C 0.7266(2) 0.20006(15) 0.66674(12) 0.0167(4) Uani 1 1 d . . . . .
C11 C 0.3797(2) 0.41775(15) 0.27037(12) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.3551 0.4706 0.2489 0.021 Uiso 1 1 calc R . . . .
C25 C 0.9195(2) 0.43601(15) 0.73847(12) 0.0156(4) Uani 1 1 d . . . . .
H25 H 0.9613 0.4863 0.7534 0.019 Uiso 1 1 calc R . . . .
C8 C 0.45537(19) 0.25809(14) 0.33716(12) 0.0138(4) Uani 1 1 d . . . . .
C30 C 1.0219(2) 0.36739(15) 0.86472(12) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.2310(2) 0.34446(15) 0.16317(12) 0.0157(4) Uani 1 1 d . . . . .
O1 O 0.8258(3) 0.53414(16) 0.34847(14) 0.0594(7) Uani 1 1 d . . . . .
C17 C 0.4949(2) 0.16982(15) 0.37077(12) 0.0164(4) Uani 1 1 d . . . . .
C7 C 0.5096(2) 0.33461(15) 0.37150(12) 0.0152(4) Uani 1 1 d . . . . .
C27 C 0.7576(2) 0.16515(15) 0.59336(13) 0.0196(5) Uani 1 1 d . . . . .
H27A H 0.7380 0.2073 0.5541 0.029 Uiso 1 1 calc GR . . . .
H27B H 0.7126 0.1139 0.5781 0.029 Uiso 1 1 calc GR . . . .
H27C H 0.8414 0.1525 0.6023 0.029 Uiso 1 1 calc GR . . . .
C2 C 0.7391(2) 0.59752(15) 0.51454(13) 0.0213(5) Uani 1 1 d . . . . .
H2A H 0.7987 0.6055 0.4843 0.026 Uiso 1 1 calc R . . . .
H2B H 0.7445 0.6449 0.5498 0.026 Uiso 1 1 calc R . . . .
C5 C 0.8205(2) 0.51076(15) 0.62386(12) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.8554 0.5605 0.6467 0.023 Uiso 1 1 calc R . . . .
C20 C 0.8393(2) 0.43306(15) 0.66684(12) 0.0160(4) Uani 1 1 d . . . . .
C32 C 0.9492(2) 0.35599(16) 0.92638(12) 0.0193(5) Uani 1 1 d . . . . .
H32A H 0.8949 0.4031 0.9245 0.029 Uiso 1 1 calc GR . . . .
H32B H 1.0024 0.3543 0.9752 0.029 Uiso 1 1 calc GR . . . .
H32C H 0.9049 0.3035 0.9179 0.029 Uiso 1 1 calc GR . . . .
C6 C 0.4696(2) 0.41458(15) 0.33806(12) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.6149(2) 0.59323(14) 0.46405(13) 0.0191(5) Uani 1 1 d . . . . .
H3A H 0.5555 0.6069 0.4932 0.023 Uiso 1 1 calc R . . . .
H3B H 0.6081 0.6346 0.4234 0.023 Uiso 1 1 calc R . . . .
C33 C 1.0928(2) 0.45076(16) 0.87927(13) 0.0206(5) Uani 1 1 d . . . . .
H33A H 1.1356 0.4597 0.8397 0.031 Uiso 1 1 calc GR . . . .
H33B H 1.1484 0.4473 0.9271 0.031 Uiso 1 1 calc GR . . . .
H33C H 1.0390 0.4977 0.8802 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.4684(2) 0.16256(16) 0.45078(12) 0.0206(5) Uani 1 1 d . . . . .
H19A H 0.5109 0.2065 0.4826 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.4934 0.1074 0.4717 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.3842 0.1692 0.4477 0.031 Uiso 1 1 calc GR . . . .
C28 C 0.5914(2) 0.21500(16) 0.65487(13) 0.0202(5) Uani 1 1 d . . . . .
H28A H 0.5729 0.2359 0.7009 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.5500 0.1621 0.6409 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.5669 0.2564 0.6154 0.030 Uiso 1 1 calc GR . . . .
C14 C 0.2592(2) 0.27736(16) 0.10684(12) 0.0209(5) Uani 1 1 d . . . . .
H14A H 0.3362 0.2892 0.0962 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.1995 0.2799 0.0608 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.2597 0.2212 0.1285 0.031 Uiso 1 1 calc GR . . . .
C31 C 1.1107(2) 0.29293(16) 0.87034(13) 0.0204(5) Uani 1 1 d . . . . .
H31A H 1.0677 0.2398 0.8626 0.031 Uiso 1 1 calc GR . . . .
H31B H 1.1627 0.2929 0.9195 0.031 Uiso 1 1 calc GR . . . .
H31C H 1.1572 0.2995 0.8324 0.031 Uiso 1 1 calc GR . . . .
C13 C 0.2211(2) 0.43162(16) 0.12407(13) 0.0224(5) Uani 1 1 d . . . . .
H13A H 0.2002 0.4743 0.1572 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.1605 0.4293 0.0784 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.2963 0.4461 0.1121 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.5099(2) 0.49486(15) 0.37263(12) 0.0174(5) Uani 1 1 d . . . . .
H4 H 0.4720 0.5437 0.3498 0.021 Uiso 1 1 calc R . . . .
C18 C 0.6292(2) 0.15736(16) 0.37456(14) 0.0208(5) Uani 1 1 d . . . . .
H18A H 0.6441 0.1589 0.3243 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.6540 0.1030 0.3974 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.6732 0.2023 0.4043 0.031 Uiso 1 1 calc GR . . . .
C29 C 0.7591(2) 0.12998(16) 0.72723(14) 0.0254(5) Uani 1 1 d . . . . .
H29A H 0.8434 0.1192 0.7367 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.7165 0.0784 0.7097 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.7376 0.1485 0.7731 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.4291(2) 0.09631(15) 0.32295(14) 0.0227(5) Uani 1 1 d . . . . .
H16A H 0.3447 0.1019 0.3197 0.034 Uiso 1 1 calc GR . . . .
H16B H 0.4561 0.0426 0.3462 0.034 Uiso 1 1 calc GR . . . .
H16C H 0.4452 0.0985 0.2730 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.1105(2) 0.32058(17) 0.18178(13) 0.0239(5) Uani 1 1 d . . . . .
H15A H 0.1153 0.2640 0.2028 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.0493 0.3222 0.1364 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.0917 0.3606 0.2178 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.8481(3) 0.4748(2) 0.39025(18) 0.0405(7) 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
Ga1 P1 2.3761(8) . ?
Ga1 O3 1.9073(16) . ?
Ga1 O2 1.8748(15) . ?
Ga1 N2 2.0263(19) . ?
Ga1 N1 2.0511(19) . ?
P1 C1 1.625(4) . ?
O3 C7 1.323(3) . ?
O2 C21 1.337(2) . ?
N2 C3 1.469(3) . ?
N2 C4 1.300(3) . ?
N1 C2 1.460(3) . ?
N1 C5 1.293(3) . ?
C10 C9 1.412(3) . ?
C10 C11 1.368(3) . ?
C10 C12 1.540(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.391(3) . ?
C23 C24 1.408(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.386(3) . ?
C22 C21 1.422(3) . ?
C22 C26 1.532(3) . ?
C21 C20 1.416(3) . ?
C24 C25 1.374(3) . ?
C24 C30 1.539(3) . ?
C26 C27 1.545(3) . ?
C26 C28 1.536(3) . ?
C26 C29 1.536(3) . ?
C11 H11 0.9300 . ?
C11 C6 1.423(3) . ?
C25 H25 0.9300 . ?
C25 C20 1.421(3) . ?
C8 C17 1.536(3) . ?
C8 C7 1.427(3) . ?
C30 C32 1.539(3) . ?
C30 C33 1.528(3) . ?
C30 C31 1.534(3) . ?
C12 C14 1.543(3) . ?
C12 C13 1.527(3) . ?
C12 C15 1.535(3) . ?
O1 C1 1.189(4) . ?
C17 C19 1.546(3) . ?
C17 C18 1.537(3) . ?
C17 C16 1.536(3) . ?
C7 C6 1.421(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.520(3) . ?
C5 H5 0.9300 . ?
C5 C20 1.433(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C6 C4 1.433(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C4 H4 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ga1 P1 105.35(5) . . ?
O3 Ga1 N2 88.92(7) . . ?
O3 Ga1 N1 157.52(8) . . ?
O2 Ga1 P1 111.68(6) . . ?
O2 Ga1 O3 87.03(7) . . ?
O2 Ga1 N2 132.40(7) . . ?
O2 Ga1 N1 87.29(7) . . ?
N2 Ga1 P1 115.11(6) . . ?
N2 Ga1 N1 79.00(8) . . ?
N1 Ga1 P1 96.96(6) . . ?
C1 P1 Ga1 88.43(11) . . ?
C7 O3 Ga1 131.81(15) . . ?
C21 O2 Ga1 127.86(14) . . ?
C3 N2 Ga1 116.27(14) . . ?
C4 N2 Ga1 124.80(16) . . ?
C4 N2 C3 118.9(2) . . ?
C2 N1 Ga1 112.57(14) . . ?
C5 N1 Ga1 124.25(16) . . ?
C5 N1 C2 122.4(2) . . ?
C9 C10 C12 119.3(2) . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C12 123.5(2) . . ?
C22 C23 H23 117.7 . . ?
C22 C23 C24 124.7(2) . . ?
C24 C23 H23 117.7 . . ?
C10 C9 H9 117.7 . . ?
C8 C9 C10 124.7(2) . . ?
C8 C9 H9 117.7 . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 C26 121.7(2) . . ?
C21 C22 C26 120.76(19) . . ?
O2 C21 C22 118.9(2) . . ?
O2 C21 C20 121.7(2) . . ?
C20 C21 C22 119.32(19) . . ?
C23 C24 C30 119.65(19) . . ?
C25 C24 C23 116.8(2) . . ?
C25 C24 C30 123.6(2) . . ?
C22 C26 C27 110.83(18) . . ?
C22 C26 C28 109.72(19) . . ?
C22 C26 C29 111.98(18) . . ?
C28 C26 C27 110.07(18) . . ?
C28 C26 C29 106.95(19) . . ?
C29 C26 C27 107.18(19) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C6 121.4(2) . . ?
C6 C11 H11 119.3 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C20 121.9(2) . . ?
C20 C25 H25 119.1 . . ?
C9 C8 C17 121.3(2) . . ?
C9 C8 C7 117.7(2) . . ?
C7 C8 C17 121.02(19) . . ?
C32 C30 C24 109.55(18) . . ?
C33 C30 C24 111.92(18) . . ?
C33 C30 C32 108.92(18) . . ?
C33 C30 C31 108.28(19) . . ?
C31 C30 C24 109.54(18) . . ?
C31 C30 C32 108.57(18) . . ?
C10 C12 C14 110.62(18) . . ?
C13 C12 C10 111.34(19) . . ?
C13 C12 C14 107.75(18) . . ?
C13 C12 C15 109.7(2) . . ?
C15 C12 C10 109.60(18) . . ?
C15 C12 C14 107.76(19) . . ?
C8 C17 C19 109.64(18) . . ?
C8 C17 C18 109.84(19) . . ?
C18 C17 C19 110.14(19) . . ?
C16 C17 C8 112.34(18) . . ?
C16 C17 C19 107.54(19) . . ?
C16 C17 C18 107.29(19) . . ?
O3 C7 C8 119.8(2) . . ?
O3 C7 C6 121.5(2) . . ?
C6 C7 C8 118.69(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
N1 C2 C3 106.67(19) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
N1 C5 H5 117.8 . . ?
N1 C5 C20 124.4(2) . . ?
C20 C5 H5 117.8 . . ?
C21 C20 C25 119.8(2) . . ?
C21 C20 C5 122.7(2) . . ?
C25 C20 C5 117.4(2) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C11 C6 C4 116.9(2) . . ?
C7 C6 C11 120.4(2) . . ?
C7 C6 C4 122.6(2) . . ?
N2 C3 C2 109.17(19) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C4 C6 126.8(2) . . ?
N2 C4 H4 116.6 . . ?
C6 C4 H4 116.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
O1 C1 P1 177.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.083
_oxdiff_exptl_absorpt_empirical_full_min 0.942
####################################################################### 
# 
# 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_myb4136a_0m
_database_code_depnum_ccdc_archive 'CCDC 1860759'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C O P, C11 H21 N2'
_chemical_formula_sum            'C12 H21 N2 O P'
_chemical_formula_weight         240.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.2221(4)
_cell_length_b                   7.4477(4)
_cell_length_c                   22.3476(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.833(2)
_cell_angle_gamma                90
_cell_volume                     1366.80(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10929
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.600
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2675
_reflns_number_total             3343
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.035
_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)+(0.0281P)²+0.6336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C12(H12A,
 H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.04085(5) 0.79115(5) 0.35301(2) 0.02165(11) Uani 1 1 d . . . . .
O1 O 0.22409(14) 0.82799(15) 0.43546(5) 0.0318(3) Uani 1 1 d . . . . .
N2 N 0.35770(13) 0.32235(14) 0.40722(5) 0.0124(2) Uani 1 1 d . . . . .
N1 N 0.44835(13) 0.46565(14) 0.33118(5) 0.0127(2) Uani 1 1 d . . . . .
C3 C 0.56427(16) 0.33644(17) 0.34751(6) 0.0130(3) Uani 1 1 d . . . . .
C2 C 0.32593(17) 0.45406(18) 0.36807(6) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.50791(16) 0.24642(17) 0.39539(6) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.46245(16) 0.60493(18) 0.28401(6) 0.0148(3) Uani 1 1 d . . . . .
H7 H 0.5541 0.5701 0.2586 0.018 Uiso 1 1 calc R . . . .
C9 C 0.30846(17) 0.61399(19) 0.24410(6) 0.0178(3) Uani 1 1 d . . . . .
H9A H 0.2864 0.4959 0.2262 0.027 Uiso 1 1 calc GR . . . .
H9B H 0.3223 0.7026 0.2123 0.027 Uiso 1 1 calc GR . . . .
H9C H 0.2169 0.6494 0.2680 0.027 Uiso 1 1 calc GR . . . .
C10 C 0.25546(17) 0.27316(18) 0.45805(6) 0.0156(3) Uani 1 1 d . . . . .
H10 H 0.2763 0.1440 0.4680 0.019 Uiso 1 1 calc R . . . .
C5 C 0.58286(17) 0.09780(18) 0.43151(6) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.6124 0.1412 0.4720 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.6807 0.0553 0.4126 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.5048 -0.0011 0.4338 0.026 Uiso 1 1 calc GR . . . .
C1 C 0.10939(18) 0.81520(18) 0.40053(6) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.71823(17) 0.31246(19) 0.31579(6) 0.0184(3) Uani 1 1 d . . . . .
H6A H 0.6924 0.2941 0.2729 0.028 Uiso 1 1 calc GR . . . .
H6B H 0.7772 0.2077 0.3322 0.028 Uiso 1 1 calc GR . . . .
H6C H 0.7862 0.4198 0.3214 0.028 Uiso 1 1 calc GR . . . .
C8 C 0.50602(18) 0.78334(19) 0.31397(7) 0.0195(3) Uani 1 1 d . . . . .
H8A H 0.4173 0.8209 0.3389 0.029 Uiso 1 1 calc GR . . . .
H8B H 0.5225 0.8744 0.2832 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.6063 0.7695 0.3391 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.30640(19) 0.3844(2) 0.51286(6) 0.0228(3) Uani 1 1 d . . . . .
H12A H 0.4219 0.3635 0.5235 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.2412 0.3493 0.5465 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.2889 0.5120 0.5040 0.034 Uiso 1 1 calc GR . . . .
C11 C 0.07587(18) 0.2935(2) 0.44024(7) 0.0219(3) Uani 1 1 d . . . . .
H11A H 0.0515 0.4201 0.4319 0.033 Uiso 1 1 calc GR . . . .
H11B H 0.0106 0.2517 0.4730 0.033 Uiso 1 1 calc GR . . . .
H11C H 0.0495 0.2219 0.4043 0.033 Uiso 1 1 calc GR . . . .
H2 H 0.2315(18) 0.527(2) 0.3663(7) 0.014(4) Uiso 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
P1 C1 1.5987(16) . ?
O1 C1 1.1979(19) . ?
N2 C2 1.3317(17) . ?
N2 C4 1.3955(16) . ?
N2 C10 1.4919(16) . ?
N1 C3 1.3904(17) . ?
N1 C2 1.3350(16) . ?
N1 C7 1.4875(16) . ?
C3 C4 1.3632(18) . ?
C3 C6 1.4918(18) . ?
C2 H2 0.947(15) . ?
C4 C5 1.4857(18) . ?
C7 H7 1.0000 . ?
C7 C9 1.514(2) . ?
C7 C8 1.523(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C12 1.520(2) . ?
C10 C11 1.518(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C2 N2 C4 108.71(10) . . ?
C2 N2 C10 125.56(11) . . ?
C4 N2 C10 125.59(11) . . ?
C3 N1 C7 126.32(10) . . ?
C2 N1 C3 108.73(11) . . ?
C2 N1 C7 124.77(11) . . ?
N1 C3 C6 123.01(11) . . ?
C4 C3 N1 106.94(11) . . ?
C4 C3 C6 130.05(12) . . ?
N2 C2 N1 108.91(11) . . ?
N2 C2 H2 125.7(9) . . ?
N1 C2 H2 125.3(9) . . ?
N2 C4 C5 123.11(11) . . ?
C3 C4 N2 106.72(11) . . ?
C3 C4 C5 130.16(12) . . ?
N1 C7 H7 108.0 . . ?
N1 C7 C9 110.87(11) . . ?
N1 C7 C8 108.77(11) . . ?
C9 C7 H7 108.0 . . ?
C9 C7 C8 113.08(11) . . ?
C8 C7 H7 108.0 . . ?
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 . . ?
N2 C10 H10 107.9 . . ?
N2 C10 C12 109.67(11) . . ?
N2 C10 C11 110.68(11) . . ?
C12 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 112.50(12) . . ?
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 . . ?
O1 C1 P1 177.82(13) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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

data_cu_myb4139c_0m
_database_code_depnum_ccdc_archive 'CCDC 1860732'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H60 Al N8 O3 P'
_chemical_formula_sum            'C45 H60 Al N8 O3 P'
_chemical_formula_weight         818.96
_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'
Al Al 0.2130 0.2455 '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                   10.5943(2)
_cell_length_b                   14.5344(3)
_cell_length_c                   16.0916(3)
_cell_angle_alpha                68.0520(10)
_cell_angle_beta                 82.4710(10)
_cell_angle_gamma                74.7440(10)
_cell_volume                     2215.76(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.9443. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'From saturated toluene'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32836
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.212
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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                7068
_reflns_number_total             8663
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.028
_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)+(0.0669P)²+1.2225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1235
_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:
 C30(H30a,H30b), C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C31(H31), C33(H33), C15(H15), C35(H35), C19(H19), C6(H6), C11(H11)
2.c Idealised Me refined as rotating group:
 C40(H40a,H40b,H40c), C28(H28a,H28b,H28c), C38(H38a,H38b,H38c), C45(H45a,H45b,
 H45c), C9(H9a,H9b,H9c), C29(H29a,H29b,H29c), C26(H26a,H26b,H26c), C24(H24a,
 H24b,H24c), C41(H41a,H41b,H41c), C27(H27a,H27b,H27c), C22(H22a,H22b,H22c),
 C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C13(H13a,H13b,H13c), C4(H4a,H4b,H4c),
  C8(H8a,H8b,H8c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.54224(5) 0.17136(4) 0.67948(3) 0.01576(12) Uani 1 1 d . . . . .
Al1 Al 0.23012(5) 0.37812(4) 0.54016(3) 0.01129(12) Uani 1 1 d . . . . .
O3 O 0.21428(12) 0.29521(9) 0.48562(8) 0.0138(3) Uani 1 1 d . . . . .
O2 O 0.13470(12) 0.31686(9) 0.63638(8) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.38655(12) 0.34365(10) 0.58656(8) 0.0150(3) Uani 1 1 d . . . . .
N8 N 0.13513(14) 0.51231(11) 0.54692(10) 0.0127(3) Uani 1 1 d . . . . .
N5 N 0.37342(15) 0.44711(12) 0.70512(10) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.28946(14) 0.46923(11) 0.42342(10) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.68672(15) 0.05502(12) 0.82524(10) 0.0171(3) Uani 1 1 d . . . . .
N6 N 0.39623(15) 0.52644(12) 0.62938(10) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.59575(16) 0.21672(13) 0.82472(11) 0.0192(3) Uani 1 1 d . . . . .
N1 N 0.51957(16) 0.31150(12) 0.79453(11) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.75223(15) -0.00057(12) 0.77367(11) 0.0183(3) Uani 1 1 d . . . . .
C37 C 0.28327(17) 0.27343(14) 0.41690(12) 0.0135(3) Uani 1 1 d . . . . .
C32 C 0.34550(17) 0.34519(14) 0.35082(12) 0.0142(4) Uani 1 1 d . . . . .
C17 C -0.04879(17) 0.47921(14) 0.76059(12) 0.0148(4) Uani 1 1 d . . . . .
H17 H -0.0709 0.5492 0.7541 0.018 Uiso 1 1 calc R . . . .
C21 C 0.06207(17) 0.34545(14) 0.69959(12) 0.0139(3) Uani 1 1 d . . . . .
C31 C 0.33588(17) 0.44454(14) 0.35517(12) 0.0139(3) Uani 1 1 d . . . . .
H31 H 0.3658 0.4943 0.3044 0.017 Uiso 1 1 calc R . . . .
C1 C 0.45153(17) 0.29703(14) 0.65956(12) 0.0137(3) Uani 1 1 d . . . . .
C30 C 0.28594(18) 0.57073(14) 0.42305(12) 0.0152(4) Uani 1 1 d . . . . .
H30A H 0.2904 0.6193 0.3608 0.018 Uiso 1 1 calc R . . . .
H30B H 0.3606 0.5683 0.4556 0.018 Uiso 1 1 calc R . . . .
C16 C 0.02577(17) 0.44912(14) 0.69208(12) 0.0145(4) Uani 1 1 d . . . . .
C33 C 0.42085(18) 0.32140(14) 0.27969(12) 0.0153(4) Uani 1 1 d . . . . .
H33 H 0.4616 0.3709 0.2362 0.018 Uiso 1 1 calc R . . . .
C36 C 0.29438(17) 0.17808(14) 0.40797(12) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.45256(17) 0.34684(14) 0.72081(12) 0.0147(4) Uani 1 1 d . . . . .
C39 C 0.22657(18) 0.09764(14) 0.47651(12) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.32506(18) 0.60974(15) 0.64346(13) 0.0188(4) Uani 1 1 d . . . . .
C20 C 0.01362(17) 0.27268(14) 0.77565(12) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.06231(17) 0.52732(14) 0.61364(12) 0.0141(3) Uani 1 1 d . . . . .
H15 H 0.0301 0.5959 0.6107 0.017 Uiso 1 1 calc R . . . .
C34 C 0.43693(17) 0.22746(14) 0.27172(12) 0.0155(4) Uani 1 1 d . . . . .
C14 C 0.15652(17) 0.60299(13) 0.46994(12) 0.0147(4) Uani 1 1 d . . . . .
H14A H 0.1602 0.6581 0.4910 0.018 Uiso 1 1 calc R . . . .
H14B H 0.0840 0.6285 0.4281 0.018 Uiso 1 1 calc R . . . .
C35 C 0.37103(18) 0.15841(14) 0.33639(12) 0.0155(4) Uani 1 1 d . . . . .
H35 H 0.3792 0.0942 0.3310 0.019 Uiso 1 1 calc R . . . .
C18 C -0.09028(17) 0.40913(15) 0.83688(12) 0.0161(4) Uani 1 1 d . . . . .
C19 C -0.05962(18) 0.30726(14) 0.84050(12) 0.0166(4) Uani 1 1 d . . . . .
H19 H -0.0916 0.2587 0.8912 0.020 Uiso 1 1 calc R . . . .
C3 C 0.60769(17) 0.15333(14) 0.78138(12) 0.0156(4) Uani 1 1 d . . . . .
C23 C 0.04268(19) 0.15991(14) 0.78572(13) 0.0186(4) Uani 1 1 d . . . . .
C42 C 0.52492(18) 0.20085(15) 0.19581(12) 0.0175(4) Uani 1 1 d . . . . .
C25 C -0.16488(19) 0.43525(15) 0.91646(13) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.29086(18) 0.48085(15) 0.76605(13) 0.0179(4) Uani 1 1 d . . . . .
C5 C 0.7027(2) 0.00110(16) 0.91527(13) 0.0214(4) Uani 1 1 d . . . . .
C40 C 0.2792(2) 0.06715(15) 0.57023(13) 0.0214(4) Uani 1 1 d . . . . .
H40A H 0.3732 0.0361 0.5697 0.032 Uiso 1 1 calc GR . . . .
H40B H 0.2335 0.0180 0.6143 0.032 Uiso 1 1 calc GR . . . .
H40C H 0.2642 0.1279 0.5864 0.032 Uiso 1 1 calc GR . . . .
C28 C -0.0162(2) 0.15028(15) 0.70779(13) 0.0213(4) Uani 1 1 d . . . . .
H28A H -0.1111 0.1777 0.7087 0.032 Uiso 1 1 calc GR . . . .
H28B H 0.0025 0.0783 0.7142 0.032 Uiso 1 1 calc GR . . . .
H28C H 0.0225 0.1887 0.6508 0.032 Uiso 1 1 calc GR . . . .
C38 C 0.07733(19) 0.14181(15) 0.47678(13) 0.0203(4) Uani 1 1 d . . . . .
H38A H 0.0580 0.2044 0.4906 0.030 Uiso 1 1 calc GR . . . .
H38B H 0.0344 0.0918 0.5223 0.030 Uiso 1 1 calc GR . . . .
H38C H 0.0447 0.1573 0.4176 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.7819(2) -0.09189(16) 0.92112(14) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.8115 -0.1472 0.9744 0.028 Uiso 1 1 calc R . . . .
C7 C 0.81093(19) -0.08950(15) 0.83225(14) 0.0216(4) Uani 1 1 d . . . . .
C11 C 0.25699(19) 0.58438(15) 0.72741(14) 0.0202(4) Uani 1 1 d . . . . .
H11 H 0.1990 0.6305 0.7521 0.024 Uiso 1 1 calc R . . . .
C45 C 0.53362(19) 0.09182(15) 0.20223(13) 0.0206(4) Uani 1 1 d . . . . .
H45A H 0.5689 0.0439 0.2601 0.031 Uiso 1 1 calc GR . . . .
H45B H 0.5914 0.0775 0.1536 0.031 Uiso 1 1 calc GR . . . .
H45C H 0.4461 0.0841 0.1972 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.2510(2) 0.40946(16) 0.85440(13) 0.0234(4) Uani 1 1 d . . . . .
H9A H 0.2226 0.3553 0.8449 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.1787 0.4472 0.8822 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.3256 0.3792 0.8938 0.035 Uiso 1 1 calc GR . . . .
C29 C 0.1913(2) 0.11594(15) 0.78631(13) 0.0233(4) Uani 1 1 d . . . . .
H29A H 0.2312 0.1514 0.7286 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.2095 0.0430 0.7961 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.2282 0.1253 0.8346 0.035 Uiso 1 1 calc GR . . . .
C26 C -0.1692(2) 0.54487(16) 0.90609(13) 0.0230(4) Uani 1 1 d . . . . .
H26A H -0.0798 0.5542 0.9003 0.035 Uiso 1 1 calc GR . . . .
H26B H -0.2140 0.5587 0.9589 0.035 Uiso 1 1 calc GR . . . .
H26C H -0.2168 0.5920 0.8523 0.035 Uiso 1 1 calc GR . . . .
C24 C -0.3052(2) 0.42093(17) 0.92335(14) 0.0254(4) Uani 1 1 d . . . . .
H24A H -0.3507 0.4672 0.8685 0.038 Uiso 1 1 calc GR . . . .
H24B H -0.3523 0.4362 0.9750 0.038 Uiso 1 1 calc GR . . . .
H24C H -0.3021 0.3503 0.9309 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.2525(2) -0.00034(15) 0.45525(14) 0.0231(4) Uani 1 1 d . . . . .
H41A H 0.2202 0.0159 0.3959 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.2070 -0.0488 0.5005 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.3468 -0.0308 0.4558 0.035 Uiso 1 1 calc GR . . . .
C27 C -0.0955(2) 0.36331(17) 1.00346(13) 0.0258(4) Uani 1 1 d . . . . .
H27A H -0.0966 0.2928 1.0131 0.039 Uiso 1 1 calc GR . . . .
H27B H -0.1411 0.3817 1.0541 0.039 Uiso 1 1 calc GR . . . .
H27C H -0.0047 0.3695 0.9986 0.039 Uiso 1 1 calc GR . . . .
C22 C -0.0165(2) 0.09549(16) 0.87362(14) 0.0265(5) Uani 1 1 d . . . . .
H22A H 0.0206 0.0993 0.9245 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.0036 0.0244 0.8772 0.040 Uiso 1 1 calc GR . . . .
H22C H -0.1117 0.1217 0.8752 0.040 Uiso 1 1 calc GR . . . .
C43 C 0.4700(2) 0.27289(16) 0.10426(13) 0.0253(4) Uani 1 1 d . . . . .
H43A H 0.3820 0.2654 0.1003 0.038 Uiso 1 1 calc GR . . . .
H43B H 0.5272 0.2558 0.0565 0.038 Uiso 1 1 calc GR . . . .
H43C H 0.4658 0.3435 0.0975 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.6637(2) 0.21167(18) 0.20137(15) 0.0274(5) Uani 1 1 d . . . . .
H44A H 0.6606 0.2822 0.1941 0.041 Uiso 1 1 calc GR . . . .
H44B H 0.7203 0.1939 0.1537 0.041 Uiso 1 1 calc GR . . . .
H44C H 0.6988 0.1658 0.2598 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.3273(2) 0.71340(15) 0.57534(14) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.3672 0.7502 0.6008 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.2376 0.7516 0.5588 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.3787 0.7062 0.5219 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.6439(2) 0.04154(17) 0.98797(13) 0.0274(5) Uani 1 1 d . . . . .
H4A H 0.6939 0.0877 0.9916 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.6462 -0.0153 1.0453 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.5529 0.0787 0.9746 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.8965(2) -0.17072(17) 0.80028(16) 0.0306(5) Uani 1 1 d . . . . .
H8A H 0.8889 -0.1501 0.7354 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.8689 -0.2349 0.8309 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.9877 -0.1803 0.8136 0.046 Uiso 1 1 calc GR . . . .


_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 C1 1.7555(18) . ?
P1 C3 1.7662(18) . ?
Al1 O3 1.7850(13) . ?
Al1 O2 1.8014(13) . ?
Al1 O1 1.7783(13) . ?
Al1 N8 1.9813(16) . ?
Al1 N7 1.9866(16) . ?
O3 C37 1.336(2) . ?
O2 C21 1.320(2) . ?
O1 C1 1.298(2) . ?
N8 C15 1.290(2) . ?
N8 C14 1.478(2) . ?
N5 N6 1.376(2) . ?
N5 C2 1.424(2) . ?
N5 C10 1.370(2) . ?
N7 C31 1.279(2) . ?
N7 C30 1.464(2) . ?
N3 N4 1.371(2) . ?
N3 C3 1.419(2) . ?
N3 C5 1.374(2) . ?
N6 C12 1.329(3) . ?
N2 N1 1.343(2) . ?
N2 C3 1.322(2) . ?
N1 C2 1.322(2) . ?
N4 C7 1.329(3) . ?
C37 C32 1.415(3) . ?
C37 C36 1.419(3) . ?
C32 C31 1.448(3) . ?
C32 C33 1.406(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.408(2) . ?
C17 C18 1.377(3) . ?
C21 C16 1.416(3) . ?
C21 C20 1.426(2) . ?
C31 H31 0.9500 . ?
C1 C2 1.427(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C14 1.525(2) . ?
C16 C15 1.437(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C36 C39 1.539(2) . ?
C36 C35 1.395(2) . ?
C39 C40 1.540(3) . ?
C39 C38 1.542(3) . ?
C39 C41 1.534(3) . ?
C12 C11 1.412(3) . ?
C12 C13 1.500(3) . ?
C20 C19 1.385(3) . ?
C20 C23 1.535(3) . ?
C15 H15 0.9500 . ?
C34 C35 1.406(3) . ?
C34 C42 1.541(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C35 H35 0.9500 . ?
C18 C19 1.410(3) . ?
C18 C25 1.533(2) . ?
C19 H19 0.9500 . ?
C23 C28 1.537(3) . ?
C23 C29 1.536(3) . ?
C23 C22 1.535(2) . ?
C42 C45 1.528(3) . ?
C42 C43 1.535(3) . ?
C42 C44 1.537(3) . ?
C25 C26 1.527(3) . ?
C25 C24 1.539(3) . ?
C25 C27 1.537(3) . ?
C10 C11 1.362(3) . ?
C10 C9 1.499(3) . ?
C5 C6 1.367(3) . ?
C5 C4 1.494(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.412(3) . ?
C7 C8 1.500(3) . ?
C11 H11 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C1 P1 C3 96.59(9) . . ?
O3 Al1 O2 91.41(6) . . ?
O3 Al1 N8 137.79(6) . . ?
O3 Al1 N7 88.86(6) . . ?
O2 Al1 N8 89.36(6) . . ?
O2 Al1 N7 164.88(7) . . ?
O1 Al1 O3 112.45(6) . . ?
O1 Al1 O2 101.33(6) . . ?
O1 Al1 N8 108.73(6) . . ?
O1 Al1 N7 92.51(6) . . ?
N8 Al1 N7 80.37(6) . . ?
C37 O3 Al1 130.65(11) . . ?
C21 O2 Al1 134.41(12) . . ?
C1 O1 Al1 144.74(12) . . ?
C15 N8 Al1 126.03(13) . . ?
C15 N8 C14 117.70(15) . . ?
C14 N8 Al1 116.17(11) . . ?
N6 N5 C2 119.92(15) . . ?
C10 N5 N6 111.98(15) . . ?
C10 N5 C2 126.71(16) . . ?
C31 N7 Al1 126.34(13) . . ?
C31 N7 C30 120.36(15) . . ?
C30 N7 Al1 113.13(11) . . ?
N4 N3 C3 118.05(15) . . ?
N4 N3 C5 112.21(16) . . ?
C5 N3 C3 129.58(17) . . ?
C12 N6 N5 104.56(15) . . ?
C3 N2 N1 121.12(16) . . ?
C2 N1 N2 122.63(16) . . ?
C7 N4 N3 104.63(16) . . ?
O3 C37 C32 120.88(16) . . ?
O3 C37 C36 120.64(16) . . ?
C32 C37 C36 118.48(16) . . ?
C37 C32 C31 121.18(16) . . ?
C33 C32 C37 120.92(17) . . ?
C33 C32 C31 117.89(16) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.28(17) . . ?
O2 C21 C16 121.17(16) . . ?
O2 C21 C20 120.48(16) . . ?
C16 C21 C20 118.30(16) . . ?
N7 C31 C32 123.84(16) . . ?
N7 C31 H31 118.1 . . ?
C32 C31 H31 118.1 . . ?
O1 C1 P1 117.93(14) . . ?
O1 C1 C2 121.32(16) . . ?
C2 C1 P1 120.72(14) . . ?
N7 C30 H30A 110.5 . . ?
N7 C30 H30B 110.5 . . ?
N7 C30 C14 105.96(14) . . ?
H30A C30 H30B 108.7 . . ?
C14 C30 H30A 110.5 . . ?
C14 C30 H30B 110.5 . . ?
C17 C16 C21 121.13(17) . . ?
C17 C16 C15 117.79(16) . . ?
C21 C16 C15 121.07(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.44(17) . . ?
C34 C33 H33 119.3 . . ?
C37 C36 C39 121.00(16) . . ?
C35 C36 C37 118.05(16) . . ?
C35 C36 C39 120.93(16) . . ?
N5 C2 C1 119.53(16) . . ?
N1 C2 N5 112.38(16) . . ?
N1 C2 C1 128.09(17) . . ?
C36 C39 C40 109.47(15) . . ?
C36 C39 C38 109.42(15) . . ?
C40 C39 C38 110.49(15) . . ?
C41 C39 C36 112.65(15) . . ?
C41 C39 C40 106.97(16) . . ?
C41 C39 C38 107.81(16) . . ?
N6 C12 C11 110.99(17) . . ?
N6 C12 C13 120.35(18) . . ?
C11 C12 C13 128.64(18) . . ?
C21 C20 C23 121.21(16) . . ?
C19 C20 C21 117.59(17) . . ?
C19 C20 C23 121.20(16) . . ?
N8 C15 C16 125.58(17) . . ?
N8 C15 H15 117.2 . . ?
C16 C15 H15 117.2 . . ?
C33 C34 C35 116.78(16) . . ?
C33 C34 C42 120.77(16) . . ?
C35 C34 C42 122.45(17) . . ?
N8 C14 C30 107.44(14) . . ?
N8 C14 H14A 110.2 . . ?
N8 C14 H14B 110.2 . . ?
C30 C14 H14A 110.2 . . ?
C30 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C36 C35 C34 124.26(17) . . ?
C36 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C17 C18 C19 116.56(16) . . ?
C17 C18 C25 124.20(17) . . ?
C19 C18 C25 119.24(16) . . ?
C20 C19 C18 124.93(17) . . ?
C20 C19 H19 117.5 . . ?
C18 C19 H19 117.5 . . ?
N3 C3 P1 115.86(13) . . ?
N2 C3 P1 130.75(14) . . ?
N2 C3 N3 113.39(16) . . ?
C20 C23 C28 109.50(16) . . ?
C20 C23 C29 109.64(16) . . ?
C20 C23 C22 112.08(16) . . ?
C29 C23 C28 110.27(16) . . ?
C22 C23 C28 107.82(16) . . ?
C22 C23 C29 107.49(16) . . ?
C45 C42 C34 111.97(15) . . ?
C45 C42 C43 107.62(16) . . ?
C45 C42 C44 108.37(16) . . ?
C43 C42 C34 110.18(15) . . ?
C43 C42 C44 109.40(17) . . ?
C44 C42 C34 109.24(15) . . ?
C18 C25 C24 109.52(16) . . ?
C18 C25 C27 109.40(16) . . ?
C26 C25 C18 111.03(16) . . ?
C26 C25 C24 109.67(16) . . ?
C26 C25 C27 108.33(17) . . ?
C27 C25 C24 108.86(17) . . ?
N5 C10 C9 122.47(17) . . ?
C11 C10 N5 105.94(17) . . ?
C11 C10 C9 131.58(18) . . ?
N3 C5 C4 124.63(18) . . ?
C6 C5 N3 105.64(18) . . ?
C6 C5 C4 129.72(19) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 C6 H6 126.8 . . ?
C5 C6 C7 106.40(18) . . ?
C7 C6 H6 126.8 . . ?
N4 C7 C6 111.11(18) . . ?
N4 C7 C8 120.32(19) . . ?
C6 C7 C8 128.56(19) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 C12 106.50(17) . . ?
C10 C11 H11 126.8 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_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_myb3-50
_database_code_depnum_ccdc_archive 'CCDC 1860669'
_audit_update_record             
;
2018-08-07 deposited with the CCDC.	2019-03-01 downloaded from the CCDC.
;
_audit_creation_date             2018-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H54 Al N2 O4 P, 2.5(C7 H8)'
_chemical_formula_sum            'C54.50 H74 Al N2 O4 P'
_chemical_formula_weight         879.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         C54H74O4N2PAl
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'
Al Al 0.0645 0.0514 '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                   9.9542(6)
_cell_length_b                   15.5877(11)
_cell_length_c                   17.6774(11)
_cell_angle_alpha                80.140(6)
_cell_angle_beta                 81.069(5)
_cell_angle_gamma                73.920(6)
_cell_volume                     2579.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      24.2980
_cell_measurement_theta_min      1.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.23a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -48.00   1.00    5.00    --  -17.98-179.00-180.00   27
  2  ω    -24.00   9.00   1.00    5.00    --  -17.98 -99.00  30.00   33
  3  ω    -22.00  24.00   1.00    5.00    --  -17.98 -99.00-120.00   46
  4  ω    -10.00  21.00   1.00    5.00    --  -17.98 -99.00  60.00   31
  5  ω     36.00  95.00   1.00    5.00    --   18.45 179.00  90.00   59
  6  ω     -7.00  81.00   1.00    5.00    --   18.45  38.00-120.00   88
  7  ω    -44.00  63.00   1.00    5.00    --   18.45 -19.00  30.00  107
  8  ω    -48.00  -1.00   1.00    5.00    --  -17.98  77.00-150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195370000
_diffrn_orient_matrix_UB_12      0.0100927000
_diffrn_orient_matrix_UB_13      0.0384464000
_diffrn_orient_matrix_UB_21      0.0236984000
_diffrn_orient_matrix_UB_22      -0.0463844000
_diffrn_orient_matrix_UB_23      0.0141896000
_diffrn_orient_matrix_UB_31      0.0680317000
_diffrn_orient_matrix_UB_32      0.0055648000
_diffrn_orient_matrix_UB_33      0.0009759000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5594
_reflns_number_total             10538
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.067
_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     559
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.034
_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)+(0.0808P)²+0.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2318
_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. Uiso/Uaniso restraints and constraints
Uanis(C45) = Uanis(C46) = Uanis(C51) = Uanis(C50) = Uanis(C49) = Uanis(C48) =
Uanis(C47)
3. Others
 Fixed Sof: C45(0.5) H45a(0.5) H45b(0.5) H45c(0.5) C46(0.5) C51(0.5) H51(0.5)
 C50(0.5) H50(0.5) C49(0.5) H49(0.5) C48(0.5) H48(0.5) C47(0.5) H47(0.5)
4.a Free rotating group:
 C45(C46,C51,C50,C49,C48,C47)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b), C37(H37a,H37b), C34(H34a,H34b), C36(H36a,H36b),
 C35(H35a,H35b)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C23(H23), C4(H4), C9(H9), C25(H25), C5(H5), C58(H58), C57(H57),
 C41(H41), C42(H42), C56(H56), C40(H40), C54(H54), C55(H55), C44(H44), C43(H43),
  C51(H51), C50(H50), C49(H49), C48(H48), C47(H47)
4.d Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C13(H13a,H13b,
 H13c), C29(H29a,H29b,H29c), C27(H27a,H27b,H27c), C33(H33a,H33b,H33c), C17(H17a,
 H17b,H17c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C31(H31a,H31b,H31c),
 C32(H32a,H32b,H32c), C52(H52a,H52b,H52c), C38(H38a,H38b,H38c), C45(H45a,H45b,
 H45c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39704(12) 0.24594(7) 0.29704(7) 0.0255(3) Uani 1 1 d . . . . .
P1 P 0.73152(15) 0.08650(8) 0.44167(8) 0.0530(4) Uani 1 1 d . . . . .
O2 O 0.5017(2) 0.22157(15) 0.20680(15) 0.0243(6) Uani 1 1 d . . . . .
O3 O 0.3791(2) 0.36525(15) 0.28297(14) 0.0243(6) Uani 1 1 d . . . . .
O1 O 0.5548(3) 0.22812(17) 0.35340(16) 0.0333(7) Uani 1 1 d . . . . .
O4 O 0.2203(3) 0.26615(16) 0.24443(16) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.3994(3) 0.1169(2) 0.32764(19) 0.0290(8) Uani 1 1 d . . . . .
N1 N 0.2632(3) 0.2566(2) 0.39345(18) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.2728(4) 0.4063(2) 0.4070(2) 0.0238(9) Uani 1 1 d . . . . .
C21 C 0.5540(3) 0.1481(2) 0.1735(2) 0.0232(8) Uani 1 1 d . . . . .
C22 C 0.6215(3) 0.1520(2) 0.0971(2) 0.0225(8) Uani 1 1 d . . . . .
C7 C 0.3462(4) 0.4233(2) 0.3337(2) 0.0228(8) Uani 1 1 d . . . . .
C8 C 0.3833(4) 0.5077(2) 0.3139(2) 0.0246(9) Uani 1 1 d . . . . .
C11 C 0.2357(4) 0.4692(2) 0.4596(2) 0.0266(9) Uani 1 1 d . . . . .
H11 H 0.1859 0.4560 0.5072 0.032 Uiso 1 1 calc R . . . .
C26 C 0.6282(4) 0.2439(2) 0.0495(2) 0.0239(8) Uani 1 1 d . . . . .
C23 C 0.6785(3) 0.0717(2) 0.0665(2) 0.0242(9) Uani 1 1 d . . . . .
H23 H 0.7241 0.0747 0.0164 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6722(4) -0.0140(2) 0.1057(2) 0.0273(9) Uani 1 1 d . . . . .
C4 C 0.2301(4) 0.3230(2) 0.4320(2) 0.0271(9) Uani 1 1 d . . . . .
H4 H 0.1750 0.3178 0.4793 0.033 Uiso 1 1 calc R . . . .
C9 C 0.3452(4) 0.5660(2) 0.3690(2) 0.0279(9) Uani 1 1 d . . . . .
H9 H 0.3704 0.6203 0.3563 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2719(4) 0.5504(2) 0.4421(2) 0.0268(9) Uani 1 1 d . . . . .
C20 C 0.5431(4) 0.0620(2) 0.2139(2) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.6305(4) 0.1657(3) 0.3921(2) 0.0341(10) Uani 1 1 d . . . . .
C16 C 0.4684(4) 0.5284(2) 0.2358(2) 0.0273(9) Uani 1 1 d . . . . .
C25 C 0.6029(4) -0.0166(2) 0.1789(2) 0.0289(9) Uani 1 1 d . . . . .
H25 H 0.5951 -0.0719 0.2063 0.035 Uiso 1 1 calc R . . . .
C5 C 0.4679(4) 0.0529(3) 0.2890(2) 0.0292(9) Uani 1 1 d . . . . .
H5 H 0.4685 -0.0054 0.3123 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2401(4) 0.6192(2) 0.4991(2) 0.0272(9) Uani 1 1 d . . . . .
C30 C 0.7402(4) -0.0991(3) 0.0664(3) 0.0317(10) Uani 1 1 d . . . . .
C28 C 0.4795(4) 0.3060(2) 0.0453(2) 0.0331(10) Uani 1 1 d . . . . .
H28A H 0.4268 0.2804 0.0183 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.4852 0.3640 0.0182 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.4334 0.3125 0.0966 0.050 Uiso 1 1 calc GR . . . .
C3 C 0.2107(4) 0.1757(2) 0.4227(2) 0.0332(10) Uani 1 1 d . . . . .
H3A H 0.1312 0.1769 0.3966 0.040 Uiso 1 1 calc R . . . .
H3B H 0.1813 0.1730 0.4778 0.040 Uiso 1 1 calc R . . . .
C2 C 0.3325(4) 0.0954(3) 0.4057(2) 0.0356(10) Uani 1 1 d . . . . .
H2A H 0.3996 0.0837 0.4429 0.043 Uiso 1 1 calc R . . . .
H2B H 0.2985 0.0421 0.4089 0.043 Uiso 1 1 calc R . . . .
C19 C 0.3895(4) 0.5240(3) 0.1682(2) 0.0340(10) Uani 1 1 d . . . . .
H19A H 0.3794 0.4640 0.1709 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.4421 0.5396 0.1200 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.2981 0.5656 0.1719 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.6126(4) 0.4624(3) 0.2317(2) 0.0351(10) Uani 1 1 d . . . . .
H18A H 0.6650 0.4716 0.2695 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.6618 0.4720 0.1810 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.6024 0.4019 0.2418 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.1590(4) 0.5892(3) 0.5756(2) 0.0380(10) Uani 1 1 d . . . . .
H13A H 0.0743 0.5774 0.5654 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.1355 0.6360 0.6080 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.2164 0.5354 0.6013 0.057 Uiso 1 1 calc GR . . . .
C29 C 0.6962(4) 0.2344(3) -0.0330(2) 0.0368(10) Uani 1 1 d . . . . .
H29A H 0.7895 0.1953 -0.0321 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.7009 0.2926 -0.0600 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.6411 0.2093 -0.0588 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.1980(4) 0.2066(3) 0.1941(2) 0.0344(10) Uani 1 1 d . . . . .
H37A H 0.1665 0.1564 0.2246 0.041 Uiso 1 1 calc R . . . .
H37B H 0.2842 0.1832 0.1618 0.041 Uiso 1 1 calc R . . . .
C34 C 0.1102(4) 0.3502(3) 0.2384(3) 0.0388(11) Uani 1 1 d . . . . .
H34A H 0.1467 0.3984 0.2078 0.047 Uiso 1 1 calc R . . . .
H34B H 0.0724 0.3672 0.2893 0.047 Uiso 1 1 calc R . . . .
C27 C 0.7181(4) 0.2869(3) 0.0878(3) 0.0360(10) Uani 1 1 d . . . . .
H27A H 0.6779 0.2936 0.1401 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.7200 0.3450 0.0595 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.8123 0.2489 0.0875 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.6757(4) -0.0910(3) -0.0087(3) 0.0382(11) Uani 1 1 d . . . . .
H33A H 0.5767 -0.0865 0.0031 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.7203 -0.1433 -0.0338 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.6897 -0.0381 -0.0423 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.4890(4) 0.6249(3) 0.2236(3) 0.0397(11) Uani 1 1 d . . . . .
H17A H 0.3989 0.6677 0.2279 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.5378 0.6365 0.1732 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.5432 0.6302 0.2621 0.060 Uiso 1 1 calc GR . . . .
C36 C 0.0869(4) 0.2648(3) 0.1456(3) 0.0463(12) Uani 1 1 d . . . . .
H36A H 0.0310 0.2296 0.1310 0.056 Uiso 1 1 calc R . . . .
H36B H 0.1283 0.2956 0.0993 0.056 Uiso 1 1 calc R . . . .
C14 C 0.1509(4) 0.7095(3) 0.4633(3) 0.0435(11) Uani 1 1 d . . . . .
H14A H 0.2008 0.7304 0.4159 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.1325 0.7528 0.4986 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.0634 0.7017 0.4529 0.065 Uiso 1 1 calc GR . . . .
C58 C 0.0864(5) 0.9782(3) 0.3172(3) 0.0433(12) Uani 1 1 d . . . . .
H58 H 0.0237 1.0082 0.3548 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3783(4) 0.6310(3) 0.5180(3) 0.0463(12) Uani 1 1 d . . . . .
H15A H 0.4319 0.5747 0.5423 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.3583 0.6755 0.5524 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.4315 0.6502 0.4712 0.069 Uiso 1 1 calc GR . . . .
C31 C 0.7159(5) -0.1840(3) 0.1177(3) 0.0485(12) Uani 1 1 d . . . . .
H31A H 0.7599 -0.1927 0.1640 0.073 Uiso 1 1 calc GR . . . .
H31B H 0.7557 -0.2350 0.0904 0.073 Uiso 1 1 calc GR . . . .
H31C H 0.6166 -0.1775 0.1309 0.073 Uiso 1 1 calc GR . . . .
C53 C 0.0570(5) 0.9969(3) 0.2399(3) 0.0477(13) Uani 1 1 d . . . . .
C32 C 0.8996(4) -0.1095(3) 0.0477(3) 0.0476(13) Uani 1 1 d . . . . .
H32A H 0.9162 -0.0571 0.0142 0.071 Uiso 1 1 calc GR . . . .
H32B H 0.9416 -0.1620 0.0225 0.071 Uiso 1 1 calc GR . . . .
H32C H 0.9406 -0.1157 0.0947 0.071 Uiso 1 1 calc GR . . . .
C57 C 0.2075(5) 0.9158(3) 0.3375(3) 0.0495(13) Uani 1 1 d . . . . .
H57 H 0.2251 0.9028 0.3889 0.059 Uiso 1 1 calc R . . . .
C35 C -0.0021(4) 0.3319(3) 0.1995(3) 0.0505(13) Uani 1 1 d . . . . .
H35A H -0.0544 0.3863 0.1707 0.061 Uiso 1 1 calc R . . . .
H35B H -0.0669 0.3054 0.2366 0.061 Uiso 1 1 calc R . . . .
C41 C 0.3102(5) 0.2973(4) 0.6293(3) 0.0556(14) Uani 1 1 d . . . . .
H41 H 0.3594 0.3415 0.6182 0.067 Uiso 1 1 calc R . . . .
C42 C 0.3699(5) 0.2175(4) 0.6020(3) 0.0591(14) Uani 1 1 d . . . . .
H42 H 0.4575 0.2081 0.5727 0.071 Uiso 1 1 calc R . . . .
C56 C 0.3028(5) 0.8722(3) 0.2820(4) 0.0570(14) Uani 1 1 d . . . . .
H56 H 0.3842 0.8299 0.2962 0.068 Uiso 1 1 calc R . . . .
C40 C 0.1859(6) 0.3155(4) 0.6706(3) 0.0639(15) Uani 1 1 d . . . . .
H40 H 0.1509 0.3714 0.6880 0.077 Uiso 1 1 calc R . . . .
C54 C 0.1530(6) 0.9529(4) 0.1873(3) 0.0583(15) Uani 1 1 d . . . . .
H54 H 0.1353 0.9641 0.1359 0.070 Uiso 1 1 calc R . . . .
C55 C 0.2779(6) 0.8910(4) 0.2072(3) 0.0664(16) Uani 1 1 d . . . . .
H55 H 0.3430 0.8632 0.1694 0.080 Uiso 1 1 calc R . . . .
C39 C 0.1089(5) 0.2544(5) 0.6880(3) 0.0746(19) Uani 1 1 d . . . . .
C44 C 0.1648(8) 0.1687(4) 0.6630(4) 0.081(2) Uani 1 1 d . . . . .
H44 H 0.1151 0.1247 0.6755 0.097 Uiso 1 1 calc R . . . .
C43 C 0.3010(8) 0.1512(4) 0.6176(4) 0.0754(19) Uani 1 1 d . . . . .
H43 H 0.3405 0.0960 0.5995 0.090 Uiso 1 1 calc R . . . .
C52 C -0.0765(5) 1.0615(4) 0.2183(4) 0.080(2) Uani 1 1 d . . . . .
H52A H -0.1479 1.0298 0.2225 0.120 Uiso 1 1 calc GR . . . .
H52B H -0.0620 1.0897 0.1661 0.120 Uiso 1 1 calc GR . . . .
H52C H -0.1057 1.1066 0.2525 0.120 Uiso 1 1 calc GR . . . .
C38 C -0.0340(7) 0.2788(6) 0.7366(4) 0.124(3) Uani 1 1 d . . . . .
H38A H -0.0240 0.2538 0.7896 0.187 Uiso 1 1 calc GR . . . .
H38B H -0.0995 0.2547 0.7179 0.187 Uiso 1 1 calc GR . . . .
H38C H -0.0682 0.3431 0.7329 0.187 Uiso 1 1 calc GR . . . .
C45 C -0.0063(9) 0.5890(5) 0.1126(5) 0.070(2) Uani 0.5 1 d . . P A -1
H45A H 0.0271 0.6414 0.0918 0.105 Uiso 0.5 1 calc GR . P A -1
H45B H 0.0534 0.5518 0.1498 0.105 Uiso 0.5 1 calc GR . P A -1
H45C H -0.1008 0.6072 0.1371 0.105 Uiso 0.5 1 calc GR . P A -1
C46 C -0.0040(8) 0.5364(4) 0.0481(4) 0.070(2) Uani 0.5 1 d G . P A -1
C51 C -0.1294(9) 0.5334(5) 0.0231(5) 0.070(2) Uani 0.5 1 d G . P A -1
H51 H -0.2151 0.5654 0.0459 0.084 Uiso 0.5 1 calc R . P A -1
C50 C -0.1278(11) 0.4832(6) -0.0354(6) 0.070(2) Uani 0.5 1 d G . P A -1
H50 H -0.2120 0.4820 -0.0513 0.084 Uiso 0.5 1 calc R . P A -1
C49 C 0.0000(12) 0.4348(6) -0.0703(5) 0.070(2) Uani 0.5 1 d G . P A -1
H49 H 0.0013 0.4011 -0.1091 0.084 Uiso 0.5 1 calc R . P A -1
C48 C 0.1258(10) 0.4374(5) -0.0462(5) 0.070(2) Uani 0.5 1 d G . P A -1
H48 H 0.2113 0.4054 -0.0691 0.084 Uiso 0.5 1 calc R . P A -1
C47 C 0.1235(9) 0.4878(5) 0.0124(5) 0.070(2) Uani 0.5 1 d G . P A -1
H47 H 0.2079 0.4891 0.0279 0.084 Uiso 0.5 1 calc R . P A -1


_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
Al1 O2 1.802(3) . ?
Al1 O3 1.796(2) . ?
Al1 O1 1.920(3) . ?
Al1 O4 2.040(3) . ?
Al1 N2 1.985(3) . ?
Al1 N1 1.994(3) . ?
P1 C1 1.587(5) . ?
O2 C21 1.318(4) . ?
O3 C7 1.323(4) . ?
O1 C1 1.228(5) . ?
O4 C37 1.470(4) . ?
O4 C34 1.456(4) . ?
N2 C5 1.280(5) . ?
N2 C2 1.463(5) . ?
N1 C4 1.276(4) . ?
N1 C3 1.478(4) . ?
C6 C7 1.408(5) . ?
C6 C11 1.402(5) . ?
C6 C4 1.453(5) . ?
C21 C22 1.411(5) . ?
C21 C20 1.432(5) . ?
C22 C26 1.546(5) . ?
C22 C23 1.387(5) . ?
C7 C8 1.435(5) . ?
C8 C9 1.384(5) . ?
C8 C16 1.539(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(5) . ?
C26 C28 1.533(5) . ?
C26 C29 1.522(5) . ?
C26 C27 1.545(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(5) . ?
C24 C25 1.368(5) . ?
C24 C30 1.539(5) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.400(5) . ?
C10 C12 1.532(5) . ?
C20 C25 1.407(5) . ?
C20 C5 1.426(5) . ?
C16 C19 1.548(5) . ?
C16 C18 1.516(5) . ?
C16 C17 1.548(5) . ?
C25 H25 0.9300 . ?
C5 H5 0.9300 . ?
C12 C13 1.534(5) . ?
C12 C14 1.532(5) . ?
C12 C15 1.530(5) . ?
C30 C33 1.534(5) . ?
C30 C31 1.526(6) . ?
C30 C32 1.538(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.518(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.501(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.512(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.532(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C53 1.407(6) . ?
C58 C57 1.376(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C53 C54 1.352(7) . ?
C53 C52 1.486(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C57 H57 0.9300 . ?
C57 C56 1.380(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C42 1.357(7) . ?
C41 C40 1.319(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.360(7) . ?
C56 H56 0.9300 . ?
C56 C55 1.350(7) . ?
C40 H40 0.9300 . ?
C40 C39 1.349(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.398(7) . ?
C55 H55 0.9300 . ?
C39 C44 1.416(8) . ?
C39 C38 1.530(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.446(9) . ?
C43 H43 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C46 1.5078 . ?
C46 C51 1.4022 . ?
C46 C47 1.4019 . ?
C51 H51 0.9300 . ?
C51 C50 1.3964 . ?
C50 H50 0.9300 . ?
C50 C49 1.3969 . ?
C49 H49 0.9300 . ?
C49 C48 1.3966 . ?
C48 H48 0.9300 . ?
C48 C47 1.3962 . ?
C47 H47 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
O2 Al1 O1 95.15(12) . . ?
O2 Al1 O4 88.95(11) . . ?
O2 Al1 N2 90.98(13) . . ?
O2 Al1 N1 169.43(11) . . ?
O3 Al1 O2 97.60(12) . . ?
O3 Al1 O1 89.69(11) . . ?
O3 Al1 O4 90.09(11) . . ?
O3 Al1 N2 171.41(14) . . ?
O3 Al1 N1 90.52(12) . . ?
O1 Al1 O4 175.89(13) . . ?
O1 Al1 N2 89.63(12) . . ?
O1 Al1 N1 91.63(13) . . ?
N2 Al1 O4 89.98(12) . . ?
N2 Al1 N1 80.95(13) . . ?
N1 Al1 O4 84.26(12) . . ?
C21 O2 Al1 134.3(2) . . ?
C7 O3 Al1 130.4(2) . . ?
C1 O1 Al1 137.5(2) . . ?
C37 O4 Al1 125.3(2) . . ?
C34 O4 Al1 124.4(2) . . ?
C34 O4 C37 109.2(3) . . ?
C5 N2 Al1 125.2(3) . . ?
C5 N2 C2 119.4(3) . . ?
C2 N2 Al1 114.8(2) . . ?
C4 N1 Al1 125.2(2) . . ?
C4 N1 C3 120.4(3) . . ?
C3 N1 Al1 114.2(2) . . ?
C7 C6 C4 121.8(3) . . ?
C11 C6 C7 121.8(3) . . ?
C11 C6 C4 116.4(4) . . ?
O2 C21 C22 121.1(3) . . ?
O2 C21 C20 120.7(3) . . ?
C22 C21 C20 118.2(3) . . ?
C21 C22 C26 120.1(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C26 121.8(3) . . ?
O3 C7 C6 122.3(3) . . ?
O3 C7 C8 119.9(3) . . ?
C6 C7 C8 117.8(3) . . ?
C7 C8 C16 120.0(3) . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 C16 122.5(3) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C28 C26 C22 110.2(3) . . ?
C28 C26 C27 110.4(3) . . ?
C29 C26 C22 112.1(3) . . ?
C29 C26 C28 107.6(3) . . ?
C29 C26 C27 107.5(3) . . ?
C27 C26 C22 109.0(3) . . ?
C22 C23 H23 117.6 . . ?
C22 C23 C24 124.8(4) . . ?
C24 C23 H23 117.6 . . ?
C23 C24 C30 120.6(4) . . ?
C25 C24 C23 116.5(4) . . ?
C25 C24 C30 122.9(4) . . ?
N1 C4 C6 124.4(4) . . ?
N1 C4 H4 117.8 . . ?
C6 C4 H4 117.8 . . ?
C8 C9 H9 117.2 . . ?
C8 C9 C10 125.6(3) . . ?
C10 C9 H9 117.2 . . ?
C11 C10 C9 116.1(3) . . ?
C11 C10 C12 123.2(4) . . ?
C9 C10 C12 120.7(3) . . ?
C25 C20 C21 120.5(4) . . ?
C25 C20 C5 117.7(3) . . ?
C5 C20 C21 121.8(4) . . ?
O1 C1 P1 178.5(3) . . ?
C8 C16 C19 110.6(3) . . ?
C8 C16 C17 111.9(3) . . ?
C18 C16 C8 109.9(3) . . ?
C18 C16 C19 110.4(3) . . ?
C18 C16 C17 108.0(3) . . ?
C17 C16 C19 105.9(3) . . ?
C24 C25 C20 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C20 C25 H25 119.1 . . ?
N2 C5 C20 126.5(4) . . ?
N2 C5 H5 116.7 . . ?
C20 C5 H5 116.7 . . ?
C10 C12 C13 112.3(3) . . ?
C10 C12 C14 109.5(3) . . ?
C14 C12 C13 108.0(3) . . ?
C15 C12 C10 109.5(3) . . ?
C15 C12 C13 107.4(3) . . ?
C15 C12 C14 110.0(3) . . ?
C33 C30 C24 109.7(3) . . ?
C33 C30 C32 109.3(4) . . ?
C31 C30 C24 111.9(4) . . ?
C31 C30 C33 107.5(3) . . ?
C31 C30 C32 108.8(3) . . ?
C32 C30 C24 109.6(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C3 H3A 110.5 . . ?
N1 C3 H3B 110.5 . . ?
N1 C3 C2 106.1(3) . . ?
H3A C3 H3B 108.7 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
N2 C2 C3 107.6(3) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
O4 C37 H37A 110.7 . . ?
O4 C37 H37B 110.7 . . ?
O4 C37 C36 105.1(3) . . ?
H37A C37 H37B 108.8 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
O4 C34 H34A 110.6 . . ?
O4 C34 H34B 110.6 . . ?
O4 C34 C35 105.6(3) . . ?
H34A C34 H34B 108.7 . . ?
C35 C34 H34A 110.6 . . ?
C35 C34 H34B 110.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C37 C36 C35 103.0(4) . . ?
H36A C36 H36B 109.1 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C53 120.3(5) . . ?
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 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C58 C53 C52 120.4(5) . . ?
C54 C53 C58 117.5(5) . . ?
C54 C53 C52 122.1(5) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C58 C57 H57 119.8 . . ?
C58 C57 C56 120.4(5) . . ?
C56 C57 H57 119.8 . . ?
C34 C35 C36 101.4(3) . . ?
C34 C35 H35A 111.5 . . ?
C34 C35 H35B 111.5 . . ?
C36 C35 H35A 111.5 . . ?
C36 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
C42 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
C40 C41 C42 123.5(5) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(6) . . ?
C43 C42 H42 120.2 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.1(6) . . ?
C39 C40 H40 119.5 . . ?
C53 C54 H54 118.8 . . ?
C53 C54 C55 122.5(5) . . ?
C55 C54 H54 118.8 . . ?
C56 C55 C54 119.3(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C40 C39 C44 119.0(6) . . ?
C40 C39 C38 119.0(7) . . ?
C44 C39 C38 122.0(6) . . ?
C39 C44 H44 120.8 . . ?
C39 C44 C43 118.4(5) . . ?
C43 C44 H44 120.8 . . ?
C42 C43 C44 118.3(6) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C51 C46 C45 120.9 . . ?
C47 C46 C45 120.9 . . ?
C47 C46 C51 118.1 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.1 . . ?
C50 C51 H51 119.5 . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4 . . ?
C48 C49 H49 120.3 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.2 . . ?
C47 C48 H48 119.9 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.1 . . ?
C48 C47 H47 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.896
