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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s19msh20-cpd-4a
_database_code_depnum_ccdc_archive 'CCDC 2024757'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H62 B2 Ca F15 N2 P'
_chemical_formula_sum            'C66 H62 B2 Ca F15 N2 P'
_chemical_formula_weight         1260.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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                   14.2828(3)
_cell_length_b                   15.1493(3)
_cell_length_c                   15.1514(3)
_cell_angle_alpha                96.633(2)
_cell_angle_beta                 95.263(2)
_cell_angle_gamma                109.145(2)
_cell_volume                     3046.84(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15780
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.2150
_cell_measurement_theta_min      4.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.063
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37670
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.489
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10023
_reflns_number_total             12199
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.036
_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)+(0.0403P)²+0.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          
;
Boron bound hydrogens were located and refined freely.
;
_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:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.69506(2) 0.44003(2) 0.26101(2) 0.02015(7) Uani 1 1 d . . . . .
H1D H 0.6585(16) 0.5729(16) 0.2197(15) 0.038(6) Uiso 1 1 d . . . . .
H1E H 0.6761(16) 0.5958(15) 0.3448(14) 0.034(6) Uiso 1 1 d . . . . .
H1F H 0.7863(16) 0.6108(16) 0.2862(14) 0.037(6) Uiso 1 1 d . . . . .
P1 P 0.71746(3) 0.74882(3) 0.27378(3) 0.01843(8) Uani 1 1 d . . . . .
F1 F 0.69059(9) 0.94940(7) 0.29373(7) 0.0347(2) Uani 1 1 d . . . . .
F2 F 0.59155(11) 1.04475(9) 0.37971(9) 0.0520(3) Uani 1 1 d . . . . .
F3 F 0.61888(13) 1.08019(11) 0.56203(10) 0.0629(4) Uani 1 1 d . . . . .
F4 F 0.74894(12) 1.01585(9) 0.65609(8) 0.0525(3) Uani 1 1 d . . . . .
F5 F 0.84334(9) 0.91636(8) 0.57344(7) 0.0345(2) Uani 1 1 d . . . . .
F6 F 1.04148(7) 0.87361(8) 0.42511(7) 0.0332(2) Uani 1 1 d . . . . .
F7 F 1.10253(8) 0.76872(9) 0.52664(8) 0.0396(3) Uani 1 1 d . . . . .
F8 F 0.96950(10) 0.63829(10) 0.60695(9) 0.0468(3) Uani 1 1 d . . . . .
F9 F 0.77302(8) 0.61553(8) 0.57859(7) 0.0344(2) Uani 1 1 d . . . . .
F10 F 0.70845(7) 0.72224(7) 0.47784(7) 0.0272(2) Uani 1 1 d . . . . .
F11 F 0.89237(9) 1.06829(7) 0.35563(8) 0.0398(3) Uani 1 1 d . . . . .
F12 F 1.01133(11) 1.14757(9) 0.24290(10) 0.0556(4) Uani 1 1 d . . . . .
F13 F 1.08782(11) 1.04347(10) 0.12967(9) 0.0591(4) Uani 1 1 d . . . . .
F14 F 1.05523(10) 0.85965(10) 0.14613(9) 0.0495(3) Uani 1 1 d . . . . .
F15 F 0.93845(7) 0.77825(7) 0.26249(7) 0.0291(2) Uani 1 1 d . . . . .
N1 N 0.77937(10) 0.40570(10) 0.14573(10) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.55371(10) 0.34954(9) 0.16532(9) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.80738(16) 0.45498(17) -0.00233(14) 0.0406(5) Uani 1 1 d . . . . .
H1A H 0.8464 0.5211 0.0115 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.7657 0.4429 -0.0589 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.8513 0.4188 -0.0057 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.74236(13) 0.42684(12) 0.07045(11) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.64355(13) 0.42636(12) 0.05133(11) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.6328(14) 0.4510(14) -0.0015(14) 0.025(5) Uiso 1 1 d . . . . .
C4 C 0.55522(12) 0.38344(11) 0.08814(11) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.45842(13) 0.37685(13) 0.03370(12) 0.0289(4) Uani 1 1 d . . . . .
H5A H 0.4127 0.3130 0.0254 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.4715 0.3952 -0.0237 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.4295 0.4182 0.0648 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.87313(13) 0.38878(12) 0.14896(12) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.87190(14) 0.29657(13) 0.11778(13) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.96211(14) 0.27959(14) 0.12310(13) 0.0334(4) Uani 1 1 d . . . . .
H8 H 0.9623 0.2198 0.1010 0.040 Uiso 1 1 calc R . . . .
C9 C 1.05112(14) 0.34907(14) 0.16031(13) 0.0343(4) Uani 1 1 d . . . . .
H9 H 1.1103 0.3357 0.1647 0.041 Uiso 1 1 calc R . . . .
C10 C 1.05178(14) 0.43887(14) 0.19110(13) 0.0325(4) Uani 1 1 d . . . . .
H10 H 1.1119 0.4857 0.2162 0.039 Uiso 1 1 calc R . . . .
C11 C 0.96398(13) 0.46048(13) 0.18517(12) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.7639(2) 0.12641(16) 0.1165(2) 0.0578(6) Uani 1 1 d . . . . .
H12A H 0.8169 0.1033 0.1030 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.7006 0.0795 0.0913 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.7665 0.1395 0.1803 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.77624(15) 0.21720(14) 0.07636(15) 0.0382(4) Uani 1 1 d . . . . .
H13 H 0.7199 0.2378 0.0891 0.046 Uiso 1 1 calc R . . . .
C14 C 0.77112(19) 0.1971(2) -0.02496(17) 0.0597(7) Uani 1 1 d . . . . .
H14A H 0.7750 0.2534 -0.0499 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.7091 0.1479 -0.0496 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.8260 0.1773 -0.0393 0.090 Uiso 1 1 calc GR . . . .
C15 C 1.03648(19) 0.62854(16) 0.15698(18) 0.0526(6) Uani 1 1 d . . . . .
H15A H 1.1040 0.6292 0.1676 0.079 Uiso 1 1 calc GR . . . .
H15B H 1.0354 0.6914 0.1728 0.079 Uiso 1 1 calc GR . . . .
H15C H 1.0106 0.6063 0.0947 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.97178(14) 0.56273(13) 0.21421(14) 0.0334(4) Uani 1 1 d . . . . .
H16 H 0.9043 0.5660 0.2046 0.040 Uiso 1 1 calc R . . . .
C17 C 1.01277(19) 0.59808(17) 0.31307(16) 0.0507(6) Uani 1 1 d . . . . .
H17A H 0.9688 0.5602 0.3492 0.076 Uiso 1 1 calc GR . . . .
H17B H 1.0173 0.6629 0.3275 0.076 Uiso 1 1 calc GR . . . .
H17C H 1.0781 0.5934 0.3248 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.45940(12) 0.29498(12) 0.18959(11) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.39832(13) 0.33924(12) 0.23061(11) 0.0258(3) Uani 1 1 d . . . . .
C20 C 0.31037(14) 0.28262(14) 0.25786(12) 0.0314(4) Uani 1 1 d . . . . .
H20 H 0.2690 0.3110 0.2843 0.038 Uiso 1 1 calc R . . . .
C21 C 0.28383(14) 0.18568(14) 0.24627(13) 0.0342(4) Uani 1 1 d . . . . .
H21 H 0.2254 0.1492 0.2654 0.041 Uiso 1 1 calc R . . . .
C22 C 0.34424(14) 0.14260(13) 0.20615(12) 0.0319(4) Uani 1 1 d . . . . .
H22 H 0.3255 0.0770 0.1981 0.038 Uiso 1 1 calc R . . . .
C23 C 0.43242(13) 0.19544(12) 0.17773(11) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.48664(17) 0.05022(14) 0.16424(15) 0.0410(5) Uani 1 1 d . . . . .
H24A H 0.4902 0.0558 0.2283 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.5389 0.0286 0.1455 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.4228 0.0057 0.1368 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.49960(14) 0.14720(12) 0.13558(12) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.5691 0.1879 0.1563 0.034 Uiso 1 1 calc R . . . .
C26 C 0.48371(16) 0.13676(15) 0.03326(13) 0.0378(4) Uani 1 1 d . . . . .
H26A H 0.4149 0.1008 0.0111 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.5257 0.1047 0.0090 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.5005 0.1983 0.0154 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.34127(15) 0.47990(15) 0.21920(17) 0.0426(5) Uani 1 1 d . . . . .
H27A H 0.3157 0.4526 0.1577 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3659 0.5476 0.2243 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.2888 0.4608 0.2557 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.42668(13) 0.44587(13) 0.25102(13) 0.0296(4) Uani 1 1 d . . . . .
H28 H 0.4833 0.4743 0.2193 0.036 Uiso 1 1 calc R . . . .
C29 C 0.46052(15) 0.48050(14) 0.35177(14) 0.0377(4) Uani 1 1 d . . . . .
H29A H 0.4072 0.4511 0.3845 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.4775 0.5479 0.3636 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5180 0.4641 0.3702 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.61959(16) 0.31270(16) 0.40703(13) 0.0391(5) Uani 1 1 d . . . . .
C31 C 0.68137(16) 0.40032(16) 0.45267(13) 0.0394(5) Uani 1 1 d . . . . .
H31 H 0.6555 0.4356 0.4915 0.047 Uiso 1 1 calc R . . . .
C32 C 0.78151(16) 0.43589(15) 0.44101(14) 0.0411(5) Uani 1 1 d . . . . .
H32 H 0.8223 0.4944 0.4724 0.049 Uiso 1 1 calc R . . . .
C33 C 0.82079(16) 0.38471(17) 0.38303(16) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.8880 0.4085 0.3757 0.053 Uiso 1 1 calc R . . . .
C34 C 0.76007(19) 0.29829(16) 0.33599(15) 0.0449(5) Uani 1 1 d . . . . .
H34 H 0.7861 0.2639 0.2964 0.054 Uiso 1 1 calc R . . . .
C35 C 0.66042(19) 0.26272(14) 0.34775(13) 0.0436(5) Uani 1 1 d . . . . .
H35 H 0.6199 0.2045 0.3156 0.052 Uiso 1 1 calc R . . . .
C36 C 0.51287(19) 0.2699(2) 0.42279(17) 0.0653(8) Uani 1 1 d . . . . .
H36A H 0.4963 0.3138 0.4640 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.5046 0.2127 0.4476 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.4695 0.2558 0.3669 0.098 Uiso 1 1 calc GR . . . .
C37 C 0.74993(12) 0.76818(12) 0.16153(11) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.77978(13) 0.70230(12) 0.11016(11) 0.0259(3) Uani 1 1 d . . . . .
H38 H 0.7790 0.6470 0.1316 0.031 Uiso 1 1 calc R . . . .
C39 C 0.81069(15) 0.71818(14) 0.02738(12) 0.0337(4) Uani 1 1 d . . . . .
H39 H 0.8311 0.6739 -0.0057 0.040 Uiso 1 1 calc R . . . .
C40 C 0.81127(15) 0.79925(14) -0.00607(12) 0.0350(4) Uani 1 1 d . . . . .
H40 H 0.8316 0.8095 -0.0617 0.042 Uiso 1 1 calc R . . . .
C41 C 0.78137(15) 0.86511(13) 0.04367(12) 0.0325(4) Uani 1 1 d . . . . .
H41 H 0.7813 0.9197 0.0212 0.039 Uiso 1 1 calc R . . . .
C42 C 0.75140(13) 0.85042(12) 0.12688(12) 0.0272(3) Uani 1 1 d . . . . .
H42 H 0.7321 0.8956 0.1600 0.033 Uiso 1 1 calc R . . . .
C43 C 0.58879(12) 0.75005(11) 0.26818(11) 0.0220(3) Uani 1 1 d . . . . .
C44 C 0.54334(13) 0.75218(13) 0.34538(11) 0.0267(3) Uani 1 1 d . . . . .
H44 H 0.5781 0.7523 0.4004 0.032 Uiso 1 1 calc R . . . .
C45 C 0.44650(15) 0.75414(14) 0.34098(13) 0.0342(4) Uani 1 1 d . . . . .
H45 H 0.4172 0.7559 0.3932 0.041 Uiso 1 1 calc R . . . .
C46 C 0.39314(14) 0.75350(15) 0.25980(14) 0.0375(4) Uani 1 1 d . . . . .
H46 H 0.3286 0.7555 0.2572 0.045 Uiso 1 1 calc R . . . .
C47 C 0.43712(15) 0.74984(16) 0.18272(14) 0.0396(5) Uani 1 1 d . . . . .
H47 H 0.4016 0.7486 0.1277 0.048 Uiso 1 1 calc R . . . .
C48 C 0.53396(14) 0.74799(14) 0.18658(12) 0.0320(4) Uani 1 1 d . . . . .
H48 H 0.5625 0.7453 0.1340 0.038 Uiso 1 1 calc R . . . .
C49 C 0.76655(13) 0.91939(11) 0.42745(11) 0.0241(3) Uani 1 1 d . . . . .
C50 C 0.70318(14) 0.95875(12) 0.38419(12) 0.0289(4) Uani 1 1 d . . . . .
C51 C 0.65268(16) 1.01057(13) 0.42692(14) 0.0362(4) Uani 1 1 d . . . . .
C52 C 0.66629(17) 1.02866(15) 0.51898(15) 0.0412(5) Uani 1 1 d . . . . .
C53 C 0.73081(17) 0.99526(14) 0.56608(13) 0.0362(4) Uani 1 1 d . . . . .
C54 C 0.77885(14) 0.94226(12) 0.52041(12) 0.0275(4) Uani 1 1 d . . . . .
C55 C 0.86912(12) 0.79845(11) 0.43842(10) 0.0215(3) Uani 1 1 d . . . . .
C56 C 0.96954(13) 0.80870(12) 0.45810(11) 0.0245(3) Uani 1 1 d . . . . .
C57 C 1.00459(13) 0.75613(13) 0.51308(12) 0.0282(4) Uani 1 1 d . . . . .
C58 C 0.93845(14) 0.69091(13) 0.55382(12) 0.0299(4) Uani 1 1 d . . . . .
C59 C 0.83870(14) 0.67965(12) 0.53907(11) 0.0262(3) Uani 1 1 d . . . . .
C60 C 0.80689(12) 0.73325(12) 0.48404(11) 0.0226(3) Uani 1 1 d . . . . .
C61 C 0.90401(12) 0.91644(12) 0.31225(11) 0.0241(3) Uani 1 1 d . . . . .
C62 C 0.92850(14) 1.01133(13) 0.30470(12) 0.0307(4) Uani 1 1 d . . . . .
C63 C 0.99061(15) 1.05483(14) 0.24547(14) 0.0387(5) Uani 1 1 d . . . . .
C64 C 1.03094(15) 1.00336(16) 0.19038(14) 0.0400(5) Uani 1 1 d . . . . .
C65 C 1.01365(14) 0.91031(15) 0.19766(13) 0.0356(4) Uani 1 1 d . . . . .
C66 C 0.95235(13) 0.87006(12) 0.25801(12) 0.0273(4) Uani 1 1 d . . . . .
B1 B 0.70902(14) 0.61947(13) 0.28342(12) 0.0215(3) Uani 1 1 d . . . . .
B2 B 0.82274(14) 0.85665(12) 0.37215(12) 0.0211(3) 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
Ca1 H1D 2.37(2) . ?
Ca1 H1E 2.65(2) . ?
Ca1 H1F 2.45(2) . ?
Ca1 N1 2.3147(14) . ?
Ca1 N2 2.2904(14) . ?
Ca1 C30 3.1365(19) . ?
Ca1 C31 3.044(2) . ?
Ca1 C32 2.905(2) . ?
Ca1 C33 2.843(2) . ?
Ca1 C34 2.9055(19) . ?
Ca1 C35 3.0416(19) . ?
P1 C37 1.8343(17) . ?
P1 C43 1.8382(16) . ?
P1 B1 1.9469(18) . ?
P1 B2 2.1368(18) . ?
F1 C50 1.351(2) . ?
F2 C51 1.345(2) . ?
F3 C52 1.343(2) . ?
F4 C53 1.345(2) . ?
F5 C54 1.350(2) . ?
F6 C56 1.348(2) . ?
F7 C57 1.341(2) . ?
F8 C58 1.3397(19) . ?
F9 C59 1.350(2) . ?
F10 C60 1.3535(19) . ?
F11 C62 1.348(2) . ?
F12 C63 1.344(2) . ?
F13 C64 1.348(2) . ?
F14 C65 1.341(2) . ?
F15 C66 1.350(2) . ?
N1 C2 1.330(2) . ?
N1 C6 1.441(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.437(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(2) . ?
C2 C3 1.412(2) . ?
C3 H3 0.94(2) . ?
C3 C4 1.414(2) . ?
C4 C5 1.511(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.416(2) . ?
C6 C11 1.404(3) . ?
C7 C8 1.391(2) . ?
C7 C13 1.516(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(2) . ?
C11 C16 1.525(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.532(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.520(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.531(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.408(2) . ?
C18 C23 1.414(2) . ?
C19 C20 1.398(2) . ?
C19 C28 1.517(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 C25 1.525(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.538(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.528(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.532(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.534(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.388(3) . ?
C30 C35 1.396(3) . ?
C30 C36 1.502(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.394(2) . ?
C37 C42 1.402(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(2) . ?
C43 C48 1.393(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(2) . ?
C49 C54 1.392(2) . ?
C49 B2 1.640(2) . ?
C50 C51 1.377(3) . ?
C51 C52 1.373(3) . ?
C52 C53 1.372(3) . ?
C53 C54 1.384(3) . ?
C55 C56 1.391(2) . ?
C55 C60 1.392(2) . ?
C55 B2 1.640(2) . ?
C56 C57 1.385(2) . ?
C57 C58 1.373(3) . ?
C58 C59 1.372(3) . ?
C59 C60 1.375(2) . ?
C61 C62 1.385(2) . ?
C61 C66 1.391(3) . ?
C61 B2 1.639(2) . ?
C62 C63 1.388(3) . ?
C63 C64 1.367(3) . ?
C64 C65 1.368(3) . ?
C65 C66 1.378(3) . ?
B1 H1D 1.15(2) . ?
B1 H1E 1.12(2) . ?
B1 H1F 1.15(2) . ?

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
H1D Ca1 H1E 43.1(7) . . ?
H1D Ca1 H1F 45.7(7) . . ?
H1E Ca1 H1F 42.0(7) . . ?
N1 Ca1 H1D 101.7(5) . . ?
N1 Ca1 H1E 135.5(5) . . ?
N1 Ca1 H1F 95.4(5) . . ?
N1 Ca1 C30 125.87(6) . . ?
N1 Ca1 C31 136.25(5) . . ?
N1 Ca1 C32 116.12(6) . . ?
N1 Ca1 C33 89.72(6) . . ?
N1 Ca1 C34 82.18(6) . . ?
N1 Ca1 C35 99.86(6) . . ?
N2 Ca1 H1D 86.3(5) . . ?
N2 Ca1 H1E 112.2(5) . . ?
N2 Ca1 H1F 131.2(5) . . ?
N2 Ca1 N1 84.76(5) . . ?
N2 Ca1 C30 88.85(5) . . ?
N2 Ca1 C31 111.95(5) . . ?
N2 Ca1 C32 135.64(6) . . ?
N2 Ca1 C33 129.84(6) . . ?
N2 Ca1 C34 102.39(6) . . ?
N2 Ca1 C35 84.14(5) . . ?
C30 Ca1 H1D 131.5(5) . . ?
C30 Ca1 H1E 96.4(5) . . ?
C30 Ca1 H1F 126.9(5) . . ?
C31 Ca1 H1D 118.9(5) . . ?
C31 Ca1 H1E 77.1(5) . . ?
C31 Ca1 H1F 101.3(5) . . ?
C31 Ca1 C30 25.90(6) . . ?
C32 Ca1 H1D 122.9(5) . . ?
C32 Ca1 H1E 81.0(5) . . ?
C32 Ca1 H1F 87.7(5) . . ?
C32 Ca1 C30 46.90(6) . . ?
C32 Ca1 C31 26.88(6) . . ?
C32 Ca1 C34 48.51(6) . . ?
C32 Ca1 C35 55.14(6) . . ?
C33 Ca1 H1D 143.3(5) . . ?
C33 Ca1 H1E 106.4(5) . . ?
C33 Ca1 H1F 99.0(5) . . ?
C33 Ca1 C30 55.46(6) . . ?
C33 Ca1 C31 48.02(6) . . ?
C33 Ca1 C32 27.77(6) . . ?
C33 Ca1 C34 27.73(7) . . ?
C33 Ca1 C35 47.81(7) . . ?
C34 Ca1 H1D 170.9(5) . . ?
C34 Ca1 H1E 129.1(5) . . ?
C34 Ca1 H1F 126.1(5) . . ?
C34 Ca1 C30 47.05(6) . . ?
C34 Ca1 C31 55.35(6) . . ?
C34 Ca1 C35 26.78(7) . . ?
C35 Ca1 H1D 155.5(5) . . ?
C35 Ca1 H1E 121.9(5) . . ?
C35 Ca1 H1F 142.8(5) . . ?
C35 Ca1 C30 26.06(6) . . ?
C35 Ca1 C31 46.20(6) . . ?
C37 P1 C43 103.82(7) . . ?
C37 P1 B1 105.99(8) . . ?
C37 P1 B2 109.52(7) . . ?
C43 P1 B1 106.29(8) . . ?
C43 P1 B2 114.17(7) . . ?
B1 P1 B2 116.06(7) . . ?
C2 N1 Ca1 109.15(10) . . ?
C2 N1 C6 118.83(14) . . ?
C6 N1 Ca1 130.13(11) . . ?
C4 N2 Ca1 108.87(10) . . ?
C4 N2 C18 119.12(14) . . ?
C18 N2 Ca1 126.90(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.42(16) . . ?
N1 C2 C3 124.72(15) . . ?
C3 C2 C1 114.85(15) . . ?
C2 C3 H3 113.1(12) . . ?
C2 C3 C4 132.02(15) . . ?
C4 C3 H3 114.1(12) . . ?
N2 C4 C3 124.08(15) . . ?
N2 C4 C5 120.04(15) . . ?
C3 C4 C5 115.87(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.55(16) . . ?
C11 C6 N1 121.42(15) . . ?
C11 C6 C7 119.98(16) . . ?
C6 C7 C13 122.09(16) . . ?
C8 C7 C6 118.57(18) . . ?
C8 C7 C13 119.31(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.69(17) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.45(17) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.26(18) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C16 122.74(16) . . ?
C10 C11 C6 119.01(17) . . ?
C10 C11 C16 118.18(17) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 112.23(19) . . ?
C7 C13 H13 107.8 . . ?
C7 C13 C14 111.18(18) . . ?
C12 C13 H13 107.8 . . ?
C14 C13 C12 110.0(2) . . ?
C14 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 110.98(16) . . ?
C11 C16 H16 107.8 . . ?
C15 C16 H16 107.8 . . ?
C17 C16 C11 112.86(17) . . ?
C17 C16 C15 109.46(19) . . ?
C17 C16 H16 107.8 . . ?
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 . . ?
C19 C18 N2 121.14(15) . . ?
C19 C18 C23 120.27(15) . . ?
C23 C18 N2 118.42(15) . . ?
C18 C19 C28 122.78(15) . . ?
C20 C19 C18 118.60(16) . . ?
C20 C19 C28 118.54(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.26(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.89(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.26(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C25 120.55(15) . . ?
C22 C23 C18 118.72(16) . . ?
C22 C23 C25 120.73(16) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C23 C25 C24 112.98(16) . . ?
C23 C25 H25 107.4 . . ?
C23 C25 C26 111.74(15) . . ?
C24 C25 H25 107.4 . . ?
C26 C25 C24 109.65(16) . . ?
C26 C25 H25 107.4 . . ?
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 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C19 C28 C27 112.54(15) . . ?
C19 C28 H28 107.9 . . ?
C19 C28 C29 110.52(16) . . ?
C27 C28 H28 107.9 . . ?
C27 C28 C29 109.81(16) . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Ca1 73.31(11) . . ?
C31 C30 C35 118.1(2) . . ?
C31 C30 C36 121.8(2) . . ?
C35 C30 Ca1 73.17(11) . . ?
C35 C30 C36 120.1(2) . . ?
C36 C30 Ca1 126.19(14) . . ?
Ca1 C31 H31 119.4 . . ?
C30 C31 Ca1 80.79(11) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 Ca1 70.99(12) . . ?
C32 C31 H31 119.6 . . ?
Ca1 C32 H32 114.9 . . ?
C31 C32 Ca1 82.13(12) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 Ca1 73.61(12) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
Ca1 C33 H33 113.1 . . ?
C32 C33 Ca1 78.62(11) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 Ca1 78.67(12) . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
Ca1 C34 H34 114.8 . . ?
C33 C34 Ca1 73.61(11) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 Ca1 82.11(12) . . ?
C35 C34 H34 120.0 . . ?
Ca1 C35 H35 119.5 . . ?
C30 C35 Ca1 80.77(11) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 Ca1 71.12(11) . . ?
C34 C35 C30 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P1 119.76(12) . . ?
C38 C37 C42 118.08(15) . . ?
C42 C37 P1 122.06(13) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.85(16) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.42(17) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.54(17) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.50(17) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.60(16) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P1 120.76(12) . . ?
C44 C43 C48 118.27(15) . . ?
C48 C43 P1 120.97(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.57(16) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.74(18) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.03(17) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.57(18) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.80(17) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 B2 122.24(15) . . ?
C54 C49 C50 112.78(16) . . ?
C54 C49 B2 124.94(15) . . ?
F1 C50 C49 119.59(16) . . ?
F1 C50 C51 115.52(16) . . ?
C51 C50 C49 124.85(17) . . ?
F2 C51 C50 120.89(18) . . ?
F2 C51 C52 119.74(18) . . ?
C52 C51 C50 119.36(18) . . ?
F3 C52 C51 120.36(19) . . ?
F3 C52 C53 120.6(2) . . ?
C53 C52 C51 119.00(18) . . ?
F4 C53 C52 120.07(18) . . ?
F4 C53 C54 120.22(18) . . ?
C52 C53 C54 119.70(18) . . ?
F5 C54 C49 121.28(15) . . ?
F5 C54 C53 114.44(16) . . ?
C53 C54 C49 124.23(17) . . ?
C56 C55 C60 113.02(14) . . ?
C56 C55 B2 126.46(15) . . ?
C60 C55 B2 120.49(14) . . ?
F6 C56 C55 121.33(14) . . ?
F6 C56 C57 114.52(15) . . ?
C57 C56 C55 124.14(16) . . ?
F7 C57 C56 120.33(16) . . ?
F7 C57 C58 120.05(15) . . ?
C58 C57 C56 119.62(16) . . ?
F8 C58 C57 121.30(16) . . ?
F8 C58 C59 119.81(17) . . ?
C59 C58 C57 118.88(15) . . ?
F9 C59 C58 119.35(15) . . ?
F9 C59 C60 120.92(16) . . ?
C58 C59 C60 119.73(16) . . ?
F10 C60 C55 119.56(14) . . ?
F10 C60 C59 115.89(15) . . ?
C59 C60 C55 124.51(16) . . ?
C62 C61 C66 113.20(16) . . ?
C62 C61 B2 126.97(16) . . ?
C66 C61 B2 119.74(15) . . ?
F11 C62 C61 121.27(17) . . ?
F11 C62 C63 115.18(17) . . ?
C61 C62 C63 123.55(19) . . ?
F12 C63 C62 119.8(2) . . ?
F12 C63 C64 120.26(19) . . ?
C64 C63 C62 119.94(18) . . ?
F13 C64 C63 120.72(19) . . ?
F13 C64 C65 119.9(2) . . ?
C63 C64 C65 119.36(18) . . ?
F14 C65 C64 120.12(18) . . ?
F14 C65 C66 121.08(18) . . ?
C64 C65 C66 118.80(19) . . ?
F15 C66 C61 118.92(15) . . ?
F15 C66 C65 116.11(17) . . ?
C65 C66 C61 124.97(17) . . ?
H1D B1 H1E 110.0(16) . . ?
H1D B1 H1F 108.9(15) . . ?
H1E B1 H1F 108.0(15) . . ?
P1 B1 H1D 106.3(11) . . ?
P1 B1 H1E 111.8(11) . . ?
P1 B1 H1F 111.8(11) . . ?
C49 B2 P1 110.52(11) . . ?
C49 B2 C55 111.11(13) . . ?
C55 B2 P1 104.30(10) . . ?
C61 B2 P1 102.97(11) . . ?
C61 B2 C49 114.13(13) . . ?
C61 B2 C55 113.02(13) . . ?

_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_s19msh137-cpd-5a
_database_code_depnum_ccdc_archive 'CCDC 2024758'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C71 H66 B3 F15 Mg N2 P2'
_chemical_formula_sum            'C71 H66 B3 F15 Mg N2 P2'
_chemical_formula_weight         1350.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
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      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                   13.44930(10)
_cell_length_b                   22.32750(10)
_cell_length_c                   22.21820(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.9120(10)
_cell_angle_gamma                90
_cell_volume                     6636.40(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37847
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.136
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.121
_diffrn_reflns_theta_min         3.852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11922
_reflns_number_total             13269
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.029
_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)+(0.0471P)²+3.2975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          
;
The boron bound hydrogens were located and refined without restraints.
;
_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:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.00702(3) 0.22622(2) 0.69611(2) 0.02617(9) Uani 1 1 d . . . . .
P2 P 0.32630(3) 0.34568(2) 0.58247(2) 0.02265(8) Uani 1 1 d . . . . .
Mg1 Mg 0.19593(4) 0.22099(2) 0.68750(2) 0.02224(10) Uani 1 1 d . . . . .
H2A H 0.2197(16) 0.2561(9) 0.6002(9) 0.040(5) Uiso 1 1 d . . . . .
H2B H 0.3361(16) 0.2472(10) 0.6433(9) 0.040(5) Uiso 1 1 d . . . . .
H2C H 0.2488(15) 0.3007(9) 0.6658(9) 0.039(5) Uiso 1 1 d . . . . .
F1 F 0.33573(9) 0.27515(4) 0.37682(4) 0.0410(2) Uani 1 1 d . . . . .
F2 F 0.25618(8) 0.33609(5) 0.28296(4) 0.0394(2) Uani 1 1 d . . . . .
F3 F 0.20453(9) 0.45268(5) 0.29319(5) 0.0489(3) Uani 1 1 d . . . . .
F4 F 0.24303(9) 0.50850(5) 0.40216(5) 0.0462(3) Uani 1 1 d . . . . .
F5 F 0.33809(8) 0.45136(4) 0.49516(4) 0.0345(2) Uani 1 1 d . . . . .
F6 F 0.52087(7) 0.40761(4) 0.43494(4) 0.0355(2) Uani 1 1 d . . . . .
F7 F 0.71152(8) 0.42918(5) 0.46479(5) 0.0433(2) Uani 1 1 d . . . . .
F8 F 0.81229(8) 0.37733(5) 0.56322(6) 0.0507(3) Uani 1 1 d . . . . .
F9 F 0.71289(8) 0.30269(5) 0.63413(5) 0.0479(3) Uani 1 1 d . . . . .
F10 F 0.52096(7) 0.27735(4) 0.60336(4) 0.0340(2) Uani 1 1 d . . . . .
F11 F 0.20049(7) 0.26072(4) 0.48037(5) 0.0365(2) Uani 1 1 d . . . . .
F12 F 0.16720(9) 0.14758(5) 0.45049(6) 0.0512(3) Uani 1 1 d . . . . .
F13 F 0.32279(10) 0.07044(5) 0.44288(6) 0.0526(3) Uani 1 1 d . . . . .
F14 F 0.51316(9) 0.11070(5) 0.47129(6) 0.0510(3) Uani 1 1 d . . . . .
F15 F 0.54913(8) 0.22351(5) 0.49496(5) 0.0433(2) Uani 1 1 d . . . . .
N1 N 0.20266(9) 0.12709(5) 0.68938(5) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.24021(9) 0.22802(5) 0.78093(5) 0.0235(2) Uani 1 1 d . . . . .
C1 C 0.16003(13) 0.03885(7) 0.74867(8) 0.0331(3) Uani 1 1 d . . . . .
H1A H 0.0932 0.0293 0.7569 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.2060 0.0282 0.7829 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.1760 0.0169 0.7138 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.16765(11) 0.10483(6) 0.73672(7) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.12750(11) 0.14273(7) 0.78405(7) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.1156(12) 0.1152(8) 0.8167(8) 0.021(4) Uiso 1 1 d . . . . .
C4 C 0.18949(11) 0.19253(7) 0.81213(6) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.18608(16) 0.19825(9) 0.87932(7) 0.0422(4) Uani 1 1 d . . . . .
H5A H 0.2108 0.2369 0.8925 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.2269 0.1677 0.8997 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.1184 0.1938 0.8887 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.23109(12) 0.08602(6) 0.64318(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.15623(13) 0.05868(7) 0.60361(7) 0.0296(3) Uani 1 1 d . . . . .
C8 C 0.18555(14) 0.01746(8) 0.56168(8) 0.0358(4) Uani 1 1 d . . . . .
H8 H 0.1369 -0.0013 0.5354 0.043 Uiso 1 1 calc R . . . .
C9 C 0.28441(15) 0.00374(8) 0.55811(8) 0.0403(4) Uani 1 1 d . . . . .
H9 H 0.3021 -0.0247 0.5305 0.048 Uiso 1 1 calc R . . . .
C10 C 0.35715(14) 0.03254(8) 0.59590(8) 0.0387(4) Uani 1 1 d . . . . .
H10 H 0.4241 0.0239 0.5927 0.046 Uiso 1 1 calc R . . . .
C11 C 0.33259(12) 0.07438(7) 0.63883(7) 0.0314(3) Uani 1 1 d . . . . .
C12 C 0.00555(15) 0.09814(9) 0.54134(8) 0.0420(4) Uani 1 1 d . . . . .
H12A H 0.0410 0.1342 0.5336 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.0644 0.1069 0.5412 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.0148 0.0692 0.5105 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.04569(13) 0.07293(7) 0.60314(7) 0.0327(3) Uani 1 1 d . . . . .
H13 H 0.0382 0.1038 0.6338 0.039 Uiso 1 1 calc R . . . .
C14 C -0.01650(15) 0.01828(9) 0.61795(10) 0.0458(4) Uani 1 1 d . . . . .
H14A H -0.0160 -0.0107 0.5861 0.069 Uiso 1 1 calc GR . . . .
H14B H -0.0840 0.0305 0.6216 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.0116 0.0009 0.6554 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.50196(16) 0.12453(11) 0.64668(12) 0.0566(6) Uani 1 1 d . . . . .
H15A H 0.5346 0.0909 0.6303 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.5490 0.1461 0.6740 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.4762 0.1505 0.6143 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.41586(13) 0.10232(8) 0.68078(8) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.3880 0.1370 0.7002 0.043 Uiso 1 1 calc R . . . .
C17 C 0.45179(16) 0.05772(10) 0.73039(11) 0.0542(5) Uani 1 1 d . . . . .
H17A H 0.3970 0.0469 0.7526 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.5037 0.0757 0.7573 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.4773 0.0226 0.7124 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.30444(12) 0.27197(7) 0.81404(7) 0.0280(3) Uani 1 1 d . . . . .
C19 C 0.40058(13) 0.25465(8) 0.83803(7) 0.0351(4) Uani 1 1 d . . . . .
C20 C 0.45920(15) 0.29600(9) 0.87325(8) 0.0434(4) Uani 1 1 d . . . . .
H20 H 0.5230 0.2851 0.8898 0.052 Uiso 1 1 calc R . . . .
C21 C 0.42427(16) 0.35218(9) 0.88380(8) 0.0460(5) Uani 1 1 d . . . . .
H21 H 0.4634 0.3787 0.9083 0.055 Uiso 1 1 calc R . . . .
C22 C 0.33115(16) 0.36948(8) 0.85816(8) 0.0417(4) Uani 1 1 d . . . . .
H22 H 0.3088 0.4081 0.8647 0.050 Uiso 1 1 calc R . . . .
C23 C 0.26932(13) 0.32998(7) 0.82243(7) 0.0325(3) Uani 1 1 d . . . . .
C24 C 0.53781(17) 0.20355(11) 0.79151(14) 0.0649(7) Uani 1 1 d . . . . .
H24A H 0.5186 0.2247 0.7545 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.5653 0.1653 0.7824 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.5871 0.2264 0.8160 0.097 Uiso 1 1 calc GR . . . .
C25 C 0.44619(14) 0.19437(9) 0.82582(9) 0.0437(4) Uani 1 1 d . . . . .
H25 H 0.3968 0.1713 0.7998 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4731(2) 0.15851(11) 0.88384(13) 0.0728(8) Uani 1 1 d . . . . .
H26A H 0.5234 0.1796 0.9094 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.4982 0.1199 0.8738 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.4146 0.1536 0.9047 0.109 Uiso 1 1 calc GR . . . .
C27 C 0.17622(17) 0.41050(9) 0.76287(11) 0.0532(5) Uani 1 1 d . . . . .
H27A H 0.1938 0.4416 0.7919 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.1133 0.4199 0.7404 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.2269 0.4074 0.7356 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.16764(14) 0.35115(8) 0.79573(8) 0.0369(4) Uani 1 1 d . . . . .
H28 H 0.1406 0.3213 0.7661 0.044 Uiso 1 1 calc R . . . .
C29 C 0.09513(18) 0.35707(12) 0.84397(11) 0.0581(6) Uani 1 1 d . . . . .
H29A H 0.0853 0.3185 0.8616 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.0322 0.3721 0.8258 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.1223 0.3842 0.8749 0.087 Uiso 1 1 calc GR . . . .
C30 C -0.05334(12) 0.29582(7) 0.71758(7) 0.0309(3) Uani 1 1 d . . . . .
C31 C -0.03687(14) 0.34906(8) 0.68743(8) 0.0374(4) Uani 1 1 d . . . . .
H31 H 0.0093 0.3501 0.6590 0.045 Uiso 1 1 calc R . . . .
C32 C -0.08910(16) 0.40048(9) 0.69968(9) 0.0456(4) Uani 1 1 d . . . . .
H32 H -0.0777 0.4358 0.6793 0.055 Uiso 1 1 calc R . . . .
C33 C -0.15768(16) 0.39991(10) 0.74167(11) 0.0514(5) Uani 1 1 d . . . . .
H33 H -0.1917 0.4347 0.7500 0.062 Uiso 1 1 calc R . . . .
C34 C -0.17557(16) 0.34700(10) 0.77142(10) 0.0506(5) Uani 1 1 d . . . . .
H34 H -0.2222 0.3462 0.7996 0.061 Uiso 1 1 calc R . . . .
C35 C -0.12404(14) 0.29531(8) 0.75924(8) 0.0395(4) Uani 1 1 d . . . . .
H35 H -0.1368 0.2599 0.7791 0.047 Uiso 1 1 calc R . . . .
C36 C -0.08115(12) 0.20793(8) 0.63003(7) 0.0320(3) Uani 1 1 d . . . . .
C37 C -0.07099(15) 0.23696(8) 0.57539(8) 0.0398(4) Uani 1 1 d . . . . .
H37 H -0.0165 0.2620 0.5722 0.048 Uiso 1 1 calc R . . . .
C38 C -0.14121(17) 0.22894(10) 0.52580(9) 0.0506(5) Uani 1 1 d . . . . .
H38 H -0.1333 0.2484 0.4896 0.061 Uiso 1 1 calc R . . . .
C39 C -0.22242(16) 0.19236(12) 0.52997(10) 0.0551(6) Uani 1 1 d . . . . .
H39 H -0.2692 0.1869 0.4966 0.066 Uiso 1 1 calc R . . . .
C40 C -0.23441(15) 0.16378(12) 0.58389(10) 0.0563(6) Uani 1 1 d . . . . .
H40 H -0.2896 0.1393 0.5868 0.068 Uiso 1 1 calc R . . . .
C41 C -0.16396(13) 0.17152(10) 0.63401(9) 0.0427(4) Uani 1 1 d . . . . .
H41 H -0.1725 0.1522 0.6702 0.051 Uiso 1 1 calc R . . . .
C42 C 0.21541(11) 0.39441(7) 0.57366(7) 0.0263(3) Uani 1 1 d . . . . .
C43 C 0.12908(14) 0.37586(9) 0.53916(9) 0.0417(4) Uani 1 1 d . . . . .
H43 H 0.1293 0.3401 0.5177 0.050 Uiso 1 1 calc R . . . .
C44 C 0.04242(14) 0.40991(10) 0.53621(10) 0.0480(5) Uani 1 1 d . . . . .
H44 H -0.0148 0.3968 0.5128 0.058 Uiso 1 1 calc R . . . .
C45 C 0.04046(14) 0.46268(9) 0.56749(8) 0.0413(4) Uani 1 1 d . . . . .
H45 H -0.0180 0.4852 0.5659 0.050 Uiso 1 1 calc R . . . .
C46 C 0.12564(16) 0.48203(9) 0.60122(10) 0.0472(5) Uani 1 1 d . . . . .
H46 H 0.1250 0.5181 0.6222 0.057 Uiso 1 1 calc R . . . .
C47 C 0.21278(14) 0.44825(8) 0.60436(9) 0.0406(4) Uani 1 1 d . . . . .
H47 H 0.2700 0.4620 0.6273 0.049 Uiso 1 1 calc R . . . .
C48 C 0.41604(11) 0.38672(7) 0.63489(7) 0.0259(3) Uani 1 1 d . . . . .
C49 C 0.46029(12) 0.44009(7) 0.61807(7) 0.0312(3) Uani 1 1 d . . . . .
H49 H 0.4430 0.4559 0.5797 0.037 Uiso 1 1 calc R . . . .
C50 C 0.52938(13) 0.46954(8) 0.65789(8) 0.0371(4) Uani 1 1 d . . . . .
H50 H 0.5575 0.5053 0.6463 0.045 Uiso 1 1 calc R . . . .
C51 C 0.55706(13) 0.44642(9) 0.71473(8) 0.0404(4) Uani 1 1 d . . . . .
H51 H 0.6043 0.4661 0.7412 0.048 Uiso 1 1 calc R . . . .
C52 C 0.51406(14) 0.39388(9) 0.73204(8) 0.0427(4) Uani 1 1 d . . . . .
H52 H 0.5324 0.3781 0.7703 0.051 Uiso 1 1 calc R . . . .
C53 C 0.44356(13) 0.36437(8) 0.69270(8) 0.0346(3) Uani 1 1 d . . . . .
H53 H 0.4144 0.3293 0.7051 0.042 Uiso 1 1 calc R . . . .
C54 C 0.33556(11) 0.35828(7) 0.44408(7) 0.0256(3) Uani 1 1 d . . . . .
C55 C 0.31414(12) 0.33281(7) 0.38721(7) 0.0286(3) Uani 1 1 d . . . . .
C56 C 0.27184(12) 0.36353(8) 0.33664(7) 0.0312(3) Uani 1 1 d . . . . .
C57 C 0.24609(12) 0.42252(8) 0.34171(8) 0.0334(3) Uani 1 1 d . . . . .
C58 C 0.26560(12) 0.45034(7) 0.39658(8) 0.0322(3) Uani 1 1 d . . . . .
C59 C 0.31131(12) 0.41882(7) 0.44514(7) 0.0277(3) Uani 1 1 d . . . . .
C60 C 0.50867(11) 0.34165(7) 0.51871(7) 0.0258(3) Uani 1 1 d . . . . .
C61 C 0.56285(12) 0.38047(7) 0.48584(7) 0.0280(3) Uani 1 1 d . . . . .
C62 C 0.66320(13) 0.39296(7) 0.50046(8) 0.0331(3) Uani 1 1 d . . . . .
C63 C 0.71470(12) 0.36684(8) 0.55007(9) 0.0366(4) Uani 1 1 d . . . . .
C64 C 0.66469(13) 0.32869(8) 0.58548(8) 0.0345(4) Uani 1 1 d . . . . .
C65 C 0.56506(12) 0.31706(7) 0.56882(7) 0.0294(3) Uani 1 1 d . . . . .
C66 C 0.37642(12) 0.24949(7) 0.49403(7) 0.0266(3) Uani 1 1 d . . . . .
C67 C 0.28176(13) 0.22474(7) 0.48180(7) 0.0301(3) Uani 1 1 d . . . . .
C68 C 0.26164(14) 0.16605(8) 0.46523(8) 0.0359(4) Uani 1 1 d . . . . .
C69 C 0.33968(15) 0.12699(7) 0.46107(8) 0.0384(4) Uani 1 1 d . . . . .
C70 C 0.43519(15) 0.14797(8) 0.47394(8) 0.0369(4) Uani 1 1 d . . . . .
C71 C 0.45191(13) 0.20780(7) 0.48870(7) 0.0320(3) Uani 1 1 d . . . . .
B1 B 0.00691(13) 0.16526(8) 0.76077(8) 0.0297(4) Uani 1 1 d . . . . .
H1D H -0.0243(16) 0.1851(10) 0.8035(10) 0.045(6) Uiso 1 1 d . . . . .
H1E H -0.0355(17) 0.1224(10) 0.7434(10) 0.047(6) Uiso 1 1 d . . . . .
B2 B 0.27994(14) 0.27901(8) 0.62690(8) 0.0295(4) Uani 1 1 d . . . . .
B3 B 0.39136(13) 0.32261(7) 0.50317(7) 0.0238(3) 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
P1 Mg1 2.5701(6) . ?
P1 C30 1.8389(17) . ?
P1 C36 1.8358(17) . ?
P1 B1 1.9791(18) . ?
P2 C42 1.8403(15) . ?
P2 C48 1.8339(16) . ?
P2 B2 1.9251(17) . ?
P2 B3 2.1100(16) . ?
Mg1 H2A 2.15(2) . ?
Mg1 H2B 2.29(2) . ?
Mg1 H2C 1.99(2) . ?
Mg1 N1 2.0986(13) . ?
Mg1 N2 2.1057(13) . ?
F1 C55 1.3450(18) . ?
F2 C56 1.3381(19) . ?
F3 C57 1.3430(19) . ?
F4 C58 1.3421(19) . ?
F5 C59 1.3453(18) . ?
F6 C61 1.3541(19) . ?
F7 C62 1.3456(19) . ?
F8 C63 1.336(2) . ?
F9 C64 1.335(2) . ?
F10 C65 1.3492(19) . ?
F11 C67 1.3542(19) . ?
F12 C68 1.343(2) . ?
F13 C69 1.338(2) . ?
F14 C70 1.345(2) . ?
F15 C71 1.347(2) . ?
N1 C2 1.2950(19) . ?
N1 C6 1.4567(19) . ?
N2 C4 1.293(2) . ?
N2 C18 1.4558(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.502(2) . ?
C2 C3 1.494(2) . ?
C3 H3 0.976(17) . ?
C3 C4 1.488(2) . ?
C3 B1 1.726(2) . ?
C4 C5 1.504(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.395(2) . ?
C7 C13 1.519(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(2) . ?
C11 C16 1.515(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.530(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.534(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.530(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.401(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.400(2) . ?
C19 C25 1.515(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(2) . ?
C23 C28 1.509(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.528(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.523(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.527(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.393(2) . ?
C30 C35 1.394(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(2) . ?
C36 C41 1.389(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(2) . ?
C42 C47 1.384(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.400(2) . ?
C48 C53 1.392(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.389(2) . ?
C54 C59 1.391(2) . ?
C54 B3 1.649(2) . ?
C55 C56 1.387(2) . ?
C56 C57 1.369(2) . ?
C57 C58 1.369(2) . ?
C58 C59 1.379(2) . ?
C60 C61 1.388(2) . ?
C60 C65 1.394(2) . ?
C60 B3 1.636(2) . ?
C61 C62 1.384(2) . ?
C62 C63 1.370(3) . ?
C63 C64 1.381(3) . ?
C64 C65 1.378(2) . ?
C66 C67 1.389(2) . ?
C66 C71 1.391(2) . ?
C66 B3 1.655(2) . ?
C67 C68 1.380(2) . ?
C68 C69 1.375(3) . ?
C69 C70 1.369(3) . ?
C70 C71 1.388(2) . ?
B1 H1D 1.17(2) . ?
B1 H1E 1.16(2) . ?
B2 H2A 1.08(2) . ?
B2 H2B 1.07(2) . ?
B2 H2C 1.11(2) . ?

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
C30 P1 Mg1 121.60(6) . . ?
C30 P1 B1 111.06(8) . . ?
C36 P1 Mg1 119.50(6) . . ?
C36 P1 C30 97.43(7) . . ?
C36 P1 B1 112.27(8) . . ?
B1 P1 Mg1 95.60(6) . . ?
C42 P2 B2 102.12(8) . . ?
C42 P2 B3 117.18(7) . . ?
C48 P2 C42 104.20(7) . . ?
C48 P2 B2 106.70(8) . . ?
C48 P2 B3 110.48(7) . . ?
B2 P2 B3 115.06(7) . . ?
P1 Mg1 H2A 106.9(6) . . ?
P1 Mg1 H2B 152.2(5) . . ?
P1 Mg1 H2C 110.9(6) . . ?
H2A Mg1 H2B 46.6(7) . . ?
H2A Mg1 H2C 50.6(8) . . ?
H2B Mg1 H2C 48.6(8) . . ?
N1 Mg1 P1 94.86(4) . . ?
N1 Mg1 H2A 111.9(6) . . ?
N1 Mg1 H2B 103.2(5) . . ?
N1 Mg1 H2C 151.7(6) . . ?
N1 Mg1 N2 92.73(5) . . ?
N2 Mg1 P1 96.01(4) . . ?
N2 Mg1 H2A 144.2(6) . . ?
N2 Mg1 H2B 104.0(5) . . ?
N2 Mg1 H2C 95.8(6) . . ?
C2 N1 Mg1 112.40(10) . . ?
C2 N1 C6 118.32(12) . . ?
C6 N1 Mg1 128.96(9) . . ?
C4 N2 Mg1 111.82(10) . . ?
C4 N2 C18 117.44(12) . . ?
C18 N2 Mg1 129.88(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.85(14) . . ?
N1 C2 C3 122.85(13) . . ?
C3 C2 C1 113.27(13) . . ?
C2 C3 H3 105.4(10) . . ?
C2 C3 B1 110.54(12) . . ?
C4 C3 C2 119.41(13) . . ?
C4 C3 H3 106.6(10) . . ?
C4 C3 B1 112.13(13) . . ?
B1 C3 H3 100.7(10) . . ?
N2 C4 C3 122.49(13) . . ?
N2 C4 C5 123.50(14) . . ?
C3 C4 C5 114.00(13) . . ?
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 . . ?
C7 C6 N1 119.40(14) . . ?
C11 C6 N1 119.54(14) . . ?
C11 C6 C7 121.05(14) . . ?
C6 C7 C13 123.40(14) . . ?
C8 C7 C6 118.07(15) . . ?
C8 C7 C13 118.51(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.81(17) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.35(16) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.57(17) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C16 122.97(15) . . ?
C10 C11 C6 118.07(16) . . ?
C10 C11 C16 118.87(15) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 109.74(14) . . ?
C7 C13 H13 108.2 . . ?
C7 C13 C14 112.75(14) . . ?
C12 C13 H13 108.2 . . ?
C12 C13 C14 109.59(15) . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 112.21(16) . . ?
C11 C16 H16 107.7 . . ?
C11 C16 C17 109.54(14) . . ?
C15 C16 H16 107.7 . . ?
C17 C16 C15 111.68(17) . . ?
C17 C16 H16 107.7 . . ?
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 . . ?
C19 C18 N2 118.84(14) . . ?
C23 C18 N2 120.06(14) . . ?
C23 C18 C19 121.09(15) . . ?
C18 C19 C25 123.50(15) . . ?
C20 C19 C18 118.36(17) . . ?
C20 C19 C25 118.09(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(18) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.00(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(18) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 118.03(17) . . ?
C18 C23 C28 122.87(14) . . ?
C22 C23 C28 119.10(16) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 109.41(17) . . ?
C19 C25 H25 108.0 . . ?
C19 C25 C26 112.29(19) . . ?
C24 C25 H25 108.0 . . ?
C24 C25 C26 111.0(2) . . ?
C26 C25 H25 108.0 . . ?
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 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 110.53(15) . . ?
C23 C28 H28 108.1 . . ?
C23 C28 C29 111.68(17) . . ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 110.27(18) . . ?
C29 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 119.99(13) . . ?
C31 C30 C35 118.65(16) . . ?
C35 C30 P1 121.01(13) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.19(17) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.86(18) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.45(18) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.06(19) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.77(18) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 P1 118.66(14) . . ?
C41 C36 P1 122.37(13) . . ?
C41 C36 C37 118.57(17) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.83(19) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.28(19) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 P2 120.36(13) . . ?
C47 C42 P2 121.50(13) . . ?
C47 C42 C43 117.98(15) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.93(17) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.48(18) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.30(17) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.59(18) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 120.71(17) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 P2 121.73(12) . . ?
C53 C48 P2 120.13(12) . . ?
C53 C48 C49 118.13(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.70(16) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.55(17) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.47(16) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.44(17) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.69(16) . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C59 112.73(14) . . ?
C55 C54 B3 124.16(13) . . ?
C59 C54 B3 122.96(13) . . ?
F1 C55 C54 121.33(14) . . ?
F1 C55 C56 114.34(14) . . ?
C56 C55 C54 124.32(15) . . ?
F2 C56 C55 120.61(15) . . ?
F2 C56 C57 119.72(15) . . ?
C57 C56 C55 119.67(15) . . ?
F3 C57 C56 120.27(16) . . ?
F3 C57 C58 120.86(16) . . ?
C58 C57 C56 118.85(15) . . ?
F4 C58 C57 119.77(15) . . ?
F4 C58 C59 120.56(15) . . ?
C57 C58 C59 119.63(15) . . ?
F5 C59 C54 119.69(14) . . ?
F5 C59 C58 115.52(14) . . ?
C58 C59 C54 124.68(15) . . ?
C61 C60 C65 113.23(14) . . ?
C61 C60 B3 126.77(14) . . ?
C65 C60 B3 119.99(13) . . ?
F6 C61 C60 121.52(14) . . ?
F6 C61 C62 114.74(14) . . ?
C62 C61 C60 123.70(15) . . ?
F7 C62 C61 120.10(16) . . ?
F7 C62 C63 119.65(15) . . ?
C63 C62 C61 120.20(15) . . ?
F8 C63 C62 120.34(17) . . ?
F8 C63 C64 120.61(17) . . ?
C62 C63 C64 119.04(15) . . ?
F9 C64 C63 120.35(16) . . ?
F9 C64 C65 120.90(16) . . ?
C65 C64 C63 118.73(16) . . ?
F10 C65 C60 118.58(14) . . ?
F10 C65 C64 116.32(15) . . ?
C64 C65 C60 125.07(15) . . ?
C67 C66 C71 112.29(14) . . ?
C67 C66 B3 120.92(14) . . ?
C71 C66 B3 126.16(14) . . ?
F11 C67 C66 119.34(14) . . ?
F11 C67 C68 114.92(15) . . ?
C68 C67 C66 125.48(16) . . ?
F12 C68 C67 120.72(17) . . ?
F12 C68 C69 119.87(16) . . ?
C69 C68 C67 119.34(17) . . ?
F13 C69 C68 120.78(18) . . ?
F13 C69 C70 120.81(17) . . ?
C70 C69 C68 118.36(16) . . ?
F14 C70 C69 119.87(16) . . ?
F14 C70 C71 119.84(17) . . ?
C69 C70 C71 120.27(16) . . ?
F15 C71 C66 121.73(15) . . ?
F15 C71 C70 114.01(15) . . ?
C70 C71 C66 124.19(16) . . ?
P1 B1 H1D 110.9(11) . . ?
P1 B1 H1E 111.3(11) . . ?
C3 B1 P1 110.30(10) . . ?
C3 B1 H1D 105.8(11) . . ?
C3 B1 H1E 105.9(11) . . ?
H1D B1 H1E 112.2(15) . . ?
P2 B2 H2A 110.3(11) . . ?
P2 B2 H2B 115.6(11) . . ?
P2 B2 H2C 103.3(11) . . ?
H2A B2 H2B 109.5(16) . . ?
H2A B2 H2C 108.2(15) . . ?
H2B B2 H2C 109.5(15) . . ?
C54 B3 P2 110.68(10) . . ?
C54 B3 C66 109.84(12) . . ?
C60 B3 P2 103.54(10) . . ?
C60 B3 C54 113.11(12) . . ?
C60 B3 C66 112.61(12) . . ?
C66 B3 P2 106.73(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===end
