# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_RLM032_0m
_database_code_depnum_ccdc_archive 'CCDC 1041089'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C40 H20 B2 F20 N6 O8'
_chemical_formula_sum            'C40 H20 B2 F20 N6 O8'
_chemical_formula_weight         1114.26
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.7165(16)
_cell_length_b                   12.7361(19)
_cell_length_c                   32.695(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.618(8)
_cell_angle_gamma                90
_cell_volume                     4440.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9948
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1256 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.8569.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6664
_exptl_crystal_density_meas      .
_exptl_crystal_description       Block
_exptl_crystal_F_000             2226.1811
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            37996
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.72
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9814
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              41
_reflns_limit_l_min              -11
_reflns_number_gt                5150
_reflns_number_total             9887
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0299
_refine_diff_density_min         -0.8882
_refine_diff_density_rms         0.1596
_refine_ls_d_res_high            0.7731
_refine_ls_d_res_low             11.8599
_refine_ls_goodness_of_fit_ref   1.0187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.0187
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1484
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C95(H95a,H95b), C70(H70a,H70b), C92(H92a,H92b), C4(H4a,H4b)
2.b Idealised Me refined as rotating group:
 C93(H93a,H93b,H93c), C96(H96a,H96b,H96c), C5(H5a,H5b,H5c), C76(H76a,H76b,H76c)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
F11 F 0.43741(14) 0.61520(13) 0.54922(5) 0.0307(4) Uani 1.000000 .
F1 F 0.45974(14) 0.58159(14) 0.65488(5) 0.0318(4) Uani 1.000000 .
F16 F -0.05073(14) 0.52726(13) 0.56536(5) 0.0303(4) Uani 1.000000 .
F10 F 0.07284(15) 0.84658(13) 0.63826(5) 0.0333(4) Uani 1.000000 .
F15 F 0.05926(15) 0.68683(13) 0.46551(5) 0.0321(4) Uani 1.000000 .
F5 F 0.11013(15) 0.61562(14) 0.73215(5) 0.0360(5) Uani 1.000000 .
F17 F -0.28485(14) 0.59746(14) 0.56156(5) 0.0386(5) Uani 1.000000 .
F6 F -0.00233(15) 0.48425(13) 0.65956(5) 0.0357(4) Uani 1.000000 .
F20 F 0.08654(15) 0.86653(13) 0.52993(5) 0.0354(5) Uani 1.000000 .
F12 F 0.55897(15) 0.60266(14) 0.48167(5) 0.0404(5) Uani 1.000000 .
F18 F -0.33912(15) 0.80215(15) 0.54239(6) 0.0430(5) Uani 1.000000 .
F13 F 0.43375(18) 0.63024(15) 0.40621(5) 0.0485(5) Uani 1.000000 .
F19 F -0.15144(17) 0.93464(14) 0.52532(6) 0.0457(5) Uani 1.000000 .
F7 F -0.24675(16) 0.52419(15) 0.65931(6) 0.0484(5) Uani 1.000000 .
F14 F 0.18183(18) 0.67201(15) 0.39928(5) 0.0467(5) Uani 1.000000 .
F9 F -0.16808(16) 0.88493(15) 0.64178(6) 0.0472(5) Uani 1.000000 .
F4 F 0.25600(19) 0.56792(16) 0.79991(5) 0.0499(5) Uani 1.000000 .
O4 O 0.47684(18) 0.82795(17) 0.69969(6) 0.0342(6) Uani 1.000000 .
N37 N 0.20293(19) 0.45991(18) 0.55494(7) 0.0190(5) Uani 1.000000 .
N36 N 0.19607(19) 0.54903(18) 0.57487(7) 0.0182(5) Uani 1.000000 .
O3 O 0.27034(19) 0.83999(17) 0.70755(6) 0.0368(6) Uani 1.000000 .
N34 N 0.26528(19) 0.72395(18) 0.62580(7) 0.0189(5) Uani 1.000000 .
O6 O 0.37914(19) 0.34534(16) 0.66337(6) 0.0346(6) Uani 1.000000 .
F2 F 0.60529(17) 0.53691(18) 0.72445(6) 0.0577(6) Uani 1.000000 .
N35 N 0.20876(19) 0.53511(18) 0.61638(7) 0.0186(5) Uani 1.000000 .
F8 F -0.33232(16) 0.72676(16) 0.65169(7) 0.0559(6) Uani 1.000000 .
O2 O 0.4861(2) 0.98221(17) 0.57393(7) 0.0419(6) Uani 1.000000 .
N28 N 0.2578(2) 0.73442(18) 0.58443(7) 0.0198(5) Uani 1.000000 .
O8 O 0.1896(2) 0.21538(16) 0.60479(6) 0.0405(6) Uani 1.000000 .
O7 O 0.2520(2) 0.23632(17) 0.54191(7) 0.0466(6) Uani 1.000000 .
F3 F 0.5042(2) 0.52773(19) 0.79711(6) 0.0657(7) Uani 1.000000 .
O5 O 0.1909(2) 0.35626(18) 0.68816(7) 0.0430(6) Uani 1.000000 .
N33 N 0.3226(2) 0.81622(18) 0.57354(7) 0.0230(6) Uani 1.000000 .
O1 O 0.4690(2) 1.00985(19) 0.64143(7) 0.0515(7) Uani 1.000000 .
C90 C 0.2199(2) 0.3852(2) 0.58374(8) 0.0196(6) Uani 1.000000 .
C1 C 0.3366(2) 0.8035(2) 0.64190(9) 0.0212(7) Uani 1.000000 .
C104 C -0.0700(3) 0.6304(2) 0.55557(8) 0.0224(7) Uani 1.000000 .
C38 C 0.3562(3) 0.8263(2) 0.68710(9) 0.0259(7) Uani 1.000000 .
C78 C 0.4059(3) 0.5799(2) 0.69053(9) 0.0254(7) Uani 1.000000 .
C99 C 0.4353(3) 0.6243(2) 0.47823(10) 0.0276(7) Uani 1.000000 .
C83 C 0.0494(2) 0.6619(2) 0.64912(8) 0.0218(7) Uani 1.000000 .
C97 C 0.2436(2) 0.6541(2) 0.51088(8) 0.0195(6) Uani 1.000000 .
C89 C 0.2260(2) 0.4308(2) 0.62236(8) 0.0198(6) Uani 1.000000 .
C98 C 0.3711(3) 0.6320(2) 0.51222(9) 0.0240(7) Uani 1.000000 .
C103 C 0.0309(2) 0.6951(2) 0.54932(8) 0.0208(7) Uani 1.000000 .
C85 C -0.1663(3) 0.6039(3) 0.65571(10) 0.0327(8) Uani 1.000000 .
C2 C 0.3725(2) 0.8605(2) 0.60868(9) 0.0229(7) Uani 1.000000 .
C105 C -0.1931(3) 0.6644(2) 0.55361(9) 0.0259(7) Uani 1.000000 .
C82 C 0.2326(3) 0.5965(2) 0.72825(9) 0.0265(7) Uani 1.000000 .
C101 C 0.2457(3) 0.6590(2) 0.43646(9) 0.0282(7) Uani 1.000000 .
C106 C -0.2204(3) 0.7672(3) 0.54424(9) 0.0285(7) Uani 1.000000 .
C77 C 0.2779(3) 0.6017(2) 0.68987(8) 0.0218(7) Uani 1.000000 .
C3 C 0.4485(3) 0.9592(3) 0.61029(11) 0.0324(8) Uani 1.000000 .
C108 C -0.0032(3) 0.7984(2) 0.53911(9) 0.0252(7) Uani 1.000000 .
C86 C -0.2095(3) 0.7055(3) 0.65172(10) 0.0361(8) Uani 1.000000 .
C91 C 0.2596(3) 0.3748(2) 0.66274(9) 0.0275(7) Uani 1.000000 .
C88 C 0.0003(3) 0.7632(2) 0.64512(9) 0.0267(7) Uani 1.000000 .
C102 C 0.1836(3) 0.6671(2) 0.47147(9) 0.0230(7) Uani 1.000000 .
C94 C 0.2237(3) 0.2716(2) 0.57344(10) 0.0256(7) Uani 1.000000 .
C100 C 0.3718(3) 0.6382(2) 0.43994(9) 0.0301(8) Uani 1.000000 .
C84 C -0.0396(3) 0.5846(2) 0.65465(9) 0.0254(7) Uani 1.000000 .
C87 C -0.1261(3) 0.7855(3) 0.64678(9) 0.0317(8) Uani 1.000000 .
C80 C 0.4317(3) 0.5517(3) 0.76259(10) 0.0400(9) Uani 1.000000 .
C107 C -0.1251(3) 0.8352(2) 0.53653(9) 0.0285(7) Uani 1.000000 .
C79 C 0.4826(3) 0.5564(3) 0.72577(10) 0.0364(8) Uani 1.000000 .
B1 B 0.1967(3) 0.6311(3) 0.64708(10) 0.0215(8) Uani 1.000000 .
C81 C 0.3060(3) 0.5717(3) 0.76391(9) 0.0347(8) Uani 1.000000 .
C95 C 0.1650(4) 0.1029(2) 0.59842(11) 0.0444(10) Uani 1.000000 .
B2 B 0.1768(3) 0.6591(3) 0.55283(10) 0.0207(8) Uani 1.000000 .
C70 C 0.5099(3) 0.8610(3) 0.74240(10) 0.0489(10) Uani 1.000000 .
C92 C 0.4273(4) 0.2803(3) 0.69826(11) 0.0522(11) Uani 1.000000 .
C4 C 0.5678(4) 1.0756(3) 0.57282(11) 0.0611(13) Uani 1.000000 .
C93 C 0.5620(4) 0.2578(3) 0.69356(14) 0.0715(14) Uani 1.000000 .
C96 C 0.0279(4) 0.0848(3) 0.59134(14) 0.0691(13) Uani 1.000000 .
C5 C 0.5944(4) 1.0879(4) 0.52935(15) 0.0814(14) Uani 1.000000 .
C76 C 0.6437(4) 0.8606(7) 0.74980(17) 0.165(4) Uani 1.000000 .
H95a H 0.2062(4) 0.0780(2) 0.57440(11) 0.0533(11) Uiso 1.000000 R
H95b H 0.2001(4) 0.0630(2) 0.62287(11) 0.0533(11) Uiso 1.000000 R
H70a H 0.4770(3) 0.9323(3) 0.74679(10) 0.0586(12) Uiso 1.000000 R
H70b H 0.4732(3) 0.8121(3) 0.76148(10) 0.0586(12) Uiso 1.000000 R
H92a H 0.4194(4) 0.3179(3) 0.72439(11) 0.0627(13) Uiso 1.000000 R
H92b H 0.3792(4) 0.2139(3) 0.69852(11) 0.0627(13) Uiso 1.000000 R
H4a H 0.5248(4) 1.1387(3) 0.58223(11) 0.0733(15) Uiso 1.000000 R
H4b H 0.6466(4) 1.0652(3) 0.59081(11) 0.0733(15) Uiso 1.000000 R
H93a H 0.5690(4) 0.225(2) 0.6668(4) 0.107(2) Uiso 1.000000 GR
H93b H 0.6097(6) 0.3236(4) 0.6953(9) 0.107(2) Uiso 1.000000 GR
H93c H 0.5956(8) 0.2102(18) 0.7155(5) 0.107(2) Uiso 1.000000 GR
H96a H -0.0044(6) 0.1162(19) 0.5651(4) 0.104(2) Uiso 1.000000 GR
H96b H 0.0112(4) 0.0091(3) 0.5907(9) 0.104(2) Uiso 1.000000 GR
H96c H -0.0135(5) 0.1170(18) 0.6136(4) 0.104(2) Uiso 1.000000 GR
H5a H 0.5176(8) 1.109(2) 0.5126(2) 0.122(2) Uiso 1.000000 GR
H5b H 0.659(2) 1.1419(17) 0.52757(19) 0.122(2) Uiso 1.000000 GR
H5c H 0.624(3) 1.0211(7) 0.5192(3) 0.122(2) Uiso 1.000000 GR
H76a H 0.6780(5) 0.919(3) 0.7351(16) 0.248(5) Uiso 1.000000 GR
H76b H 0.6681(4) 0.868(5) 0.7793(3) 0.248(5) Uiso 1.000000 GR
H76c H 0.6765(6) 0.794(2) 0.7400(18) 0.248(5) Uiso 1.000000 GR


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
F11 C98 1.359(3) . ?
F1 C78 1.350(3) . ?
F16 C104 1.363(3) . ?
F10 C88 1.348(3) . ?
F15 C102 1.351(3) . ?
F5 C82 1.353(3) . ?
F17 C105 1.346(3) . ?
F6 C84 1.344(3) . ?
F20 C108 1.351(3) . ?
F12 C99 1.347(3) . ?
F18 C106 1.344(3) . ?
F13 C100 1.345(3) . ?
F19 C107 1.341(3) . ?
F7 C85 1.344(3) . ?
F14 C101 1.346(3) . ?
F9 C87 1.349(3) . ?
F4 C81 1.341(3) . ?
O4 C38 1.318(3) . ?
O4 C70 1.468(4) . ?
N37 N36 1.314(3) . ?
N37 C90 1.339(3) . ?
N36 N35 1.362(3) . ?
N36 B2 1.580(4) . ?
O3 C38 1.201(3) . ?
N34 N28 1.354(3) . ?
N34 C1 1.346(3) . ?
N34 B1 1.589(4) . ?
O6 C91 1.333(4) . ?
O6 C92 1.463(4) . ?
F2 C79 1.343(3) . ?
N35 C89 1.353(3) . ?
N35 B1 1.595(4) . ?
F8 C86 1.344(3) . ?
O2 C3 1.325(4) . ?
O2 C4 1.480(4) . ?
N28 N33 1.320(3) . ?
N28 B2 1.602(4) . ?
O8 C94 1.331(3) . ?
O8 C95 1.468(4) . ?
O7 C94 1.191(3) . ?
F3 C80 1.341(4) . ?
O5 C91 1.187(3) . ?
N33 C2 1.343(3) . ?
O1 C3 1.207(4) . ?
C90 C89 1.385(4) . ?
C90 C94 1.487(4) . ?
C1 C38 1.501(4) . ?
C1 C2 1.391(4) . ?
C104 C103 1.390(4) . ?
C104 C105 1.383(4) . ?
C78 C77 1.397(4) . ?
C78 C79 1.381(4) . ?
C99 C98 1.367(4) . ?
C99 C100 1.377(4) . ?
C83 C88 1.394(4) . ?
C83 C84 1.395(4) . ?
C83 B1 1.634(4) . ?
C97 C98 1.391(4) . ?
C97 C102 1.392(4) . ?
C97 B2 1.610(4) . ?
C89 C91 1.513(4) . ?
C103 C108 1.396(4) . ?
C103 B2 1.623(4) . ?
C85 C86 1.375(4) . ?
C85 C84 1.384(4) . ?
C2 C3 1.496(4) . ?
C105 C106 1.370(4) . ?
C82 C77 1.391(4) . ?
C82 C81 1.378(4) . ?
C101 C102 1.383(4) . ?
C101 C100 1.371(4) . ?
C106 C107 1.381(4) . ?
C77 B1 1.618(4) . ?
C108 C107 1.383(4) . ?
C86 C87 1.375(4) . ?
C88 C87 1.390(4) . ?
C80 C79 1.371(5) . ?
C80 C81 1.376(5) . ?
C95 C96 1.483(5) . ?
C95 H95a 0.9900 . ?
C95 H95b 0.9900 . ?
C70 C76 1.430(5) . ?
C70 H70a 0.9900 . ?
C70 H70b 0.9900 . ?
C92 C93 1.495(5) . ?
C92 H92a 0.9900 . ?
C92 H92b 0.9900 . ?
C4 C5 1.485(5) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C93 H93a 0.9800 . ?
C93 H93b 0.9800 . ?
C93 H93c 0.9800 . ?
C96 H96a 0.9800 . ?
C96 H96b 0.9800 . ?
C96 H96c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C76 H76a 0.9800 . ?
C76 H76b 0.9800 . ?
C76 H76c 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
C70 O4 C38 116.1(2) . . ?
C90 N37 N36 106.0(2) . . ?
N35 N36 N37 112.1(2) . . ?
B2 N36 N37 123.4(2) . . ?
B2 N36 N35 124.4(2) . . ?
C1 N34 N28 107.0(2) . . ?
B1 N34 N28 121.8(2) . . ?
B1 N34 C1 131.2(2) . . ?
C92 O6 C91 115.9(2) . . ?
C89 N35 N36 105.7(2) . . ?
B1 N35 N36 121.4(2) . . ?
B1 N35 C89 132.8(2) . . ?
C4 O2 C3 115.6(2) . . ?
N33 N28 N34 111.5(2) . . ?
B2 N28 N34 124.1(2) . . ?
B2 N28 N33 124.4(2) . . ?
C95 O8 C94 118.4(2) . . ?
C2 N33 N28 106.1(2) . . ?
C89 C90 N37 109.5(2) . . ?
C94 C90 N37 122.5(3) . . ?
C94 C90 C89 127.9(3) . . ?
C38 C1 N34 123.4(2) . . ?
C2 C1 N34 106.1(2) . . ?
C2 C1 C38 130.2(3) . . ?
C103 C104 F16 120.2(2) . . ?
C105 C104 F16 115.7(3) . . ?
C105 C104 C103 124.0(3) . . ?
O3 C38 O4 127.2(3) . . ?
C1 C38 O4 110.4(2) . . ?
C1 C38 O3 122.4(3) . . ?
C77 C78 F1 119.0(2) . . ?
C79 C78 F1 117.0(3) . . ?
C79 C78 C77 124.0(3) . . ?
C98 C99 F12 121.1(3) . . ?
C100 C99 F12 119.8(3) . . ?
C100 C99 C98 119.1(3) . . ?
C84 C83 C88 114.1(2) . . ?
B1 C83 C88 125.1(3) . . ?
B1 C83 C84 120.7(3) . . ?
C102 C97 C98 114.6(3) . . ?
B2 C97 C98 119.9(2) . . ?
B2 C97 C102 125.5(2) . . ?
C90 C89 N35 106.6(2) . . ?
C91 C89 N35 127.3(2) . . ?
C91 C89 C90 125.7(3) . . ?
C99 C98 F11 116.8(2) . . ?
C97 C98 F11 119.1(2) . . ?
C97 C98 C99 124.1(3) . . ?
C108 C103 C104 113.8(2) . . ?
B2 C103 C104 125.4(3) . . ?
B2 C103 C108 120.7(2) . . ?
C86 C85 F7 120.4(3) . . ?
C84 C85 F7 120.5(3) . . ?
C84 C85 C86 119.1(3) . . ?
C1 C2 N33 109.4(2) . . ?
C3 C2 N33 123.6(3) . . ?
C3 C2 C1 127.0(3) . . ?
C104 C105 F17 120.3(3) . . ?
C106 C105 F17 120.3(3) . . ?
C106 C105 C104 119.4(3) . . ?
C77 C82 F5 120.3(3) . . ?
C81 C82 F5 116.1(3) . . ?
C81 C82 C77 123.6(3) . . ?
C102 C101 F14 119.7(3) . . ?
C100 C101 F14 120.6(3) . . ?
C100 C101 C102 119.7(3) . . ?
C105 C106 F18 120.5(3) . . ?
C107 C106 F18 119.8(3) . . ?
C107 C106 C105 119.7(3) . . ?
C82 C77 C78 113.9(3) . . ?
B1 C77 C78 120.3(2) . . ?
B1 C77 C82 125.8(3) . . ?
O1 C3 O2 126.3(3) . . ?
C2 C3 O2 111.5(3) . . ?
C2 C3 O1 122.1(3) . . ?
C103 C108 F20 118.9(2) . . ?
C107 C108 F20 117.2(3) . . ?
C107 C108 C103 123.9(3) . . ?
C85 C86 F8 120.7(3) . . ?
C87 C86 F8 119.9(3) . . ?
C87 C86 C85 119.4(3) . . ?
O5 C91 O6 126.5(3) . . ?
C89 C91 O6 107.0(2) . . ?
C89 C91 O5 126.4(3) . . ?
C83 C88 F10 121.8(2) . . ?
C87 C88 F10 115.2(3) . . ?
C87 C88 C83 123.0(3) . . ?
C97 C102 F15 121.0(2) . . ?
C101 C102 F15 116.2(2) . . ?
C101 C102 C97 122.8(3) . . ?
O7 C94 O8 125.2(3) . . ?
C90 C94 O8 109.5(3) . . ?
C90 C94 O7 125.3(3) . . ?
C99 C100 F13 119.7(3) . . ?
C101 C100 F13 120.5(3) . . ?
C101 C100 C99 119.7(3) . . ?
C83 C84 F6 119.2(2) . . ?
C85 C84 F6 116.6(3) . . ?
C85 C84 C83 124.2(3) . . ?
C86 C87 F9 119.8(3) . . ?
C88 C87 F9 120.1(3) . . ?
C88 C87 C86 120.0(3) . . ?
C79 C80 F3 120.1(3) . . ?
C81 C80 F3 120.3(3) . . ?
C81 C80 C79 119.6(3) . . ?
C106 C107 F19 120.2(3) . . ?
C108 C107 F19 120.6(3) . . ?
C108 C107 C106 119.1(3) . . ?
C78 C79 F2 121.2(3) . . ?
C80 C79 F2 119.7(3) . . ?
C80 C79 C78 119.1(3) . . ?
N35 B1 N34 103.0(2) . . ?
C83 B1 N34 109.2(2) . . ?
C83 B1 N35 110.4(2) . . ?
C77 B1 N34 108.5(2) . . ?
C77 B1 N35 107.3(2) . . ?
C77 B1 C83 117.4(2) . . ?
C82 C81 F4 120.5(3) . . ?
C80 C81 F4 119.8(3) . . ?
C80 C81 C82 119.7(3) . . ?
C96 C95 O8 109.6(3) . . ?
H95a C95 O8 109.74(17) . . ?
H95a C95 C96 109.7(2) . . ?
H95b C95 O8 109.74(16) . . ?
H95b C95 C96 109.7(2) . . ?
H95b C95 H95a 108.2 . . ?
N28 B2 N36 101.5(2) . . ?
C97 B2 N36 107.7(2) . . ?
C97 B2 N28 108.3(2) . . ?
C103 B2 N36 111.4(2) . . ?
C103 B2 N28 109.5(2) . . ?
C103 B2 C97 117.2(2) . . ?
C76 C70 O4 107.7(3) . . ?
H70a C70 O4 110.16(17) . . ?
H70a C70 C76 110.2(4) . . ?
H70b C70 O4 110.16(17) . . ?
H70b C70 C76 110.2(4) . . ?
H70b C70 H70a 108.5 . . ?
C93 C92 O6 107.4(3) . . ?
H92a C92 O6 110.24(18) . . ?
H92a C92 C93 110.2(2) . . ?
H92b C92 O6 110.24(17) . . ?
H92b C92 C93 110.2(2) . . ?
H92b C92 H92a 108.5 . . ?
C5 C4 O2 106.1(3) . . ?
H4a C4 O2 110.5(2) . . ?
H4a C4 C5 110.5(2) . . ?
H4b C4 O2 110.50(19) . . ?
H4b C4 C5 110.5(3) . . ?
H4b C4 H4a 108.7 . . ?
H93a C93 C92 109.5 . . ?
H93b C93 C92 109.5 . . ?
H93b C93 H93a 109.5 . . ?
H93c C93 C92 109.5 . . ?
H93c C93 H93a 109.5 . . ?
H93c C93 H93b 109.5 . . ?
H96a C96 C95 109.5 . . ?
H96b C96 C95 109.5 . . ?
H96b C96 H96a 109.5 . . ?
H96c C96 C95 109.5 . . ?
H96c C96 H96a 109.5 . . ?
H96c C96 H96b 109.5 . . ?
H5a C5 C4 109.5 . . ?
H5b C5 C4 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C4 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H76a C76 C70 109.5 . . ?
H76b C76 C70 109.5 . . ?
H76b C76 H76a 109.5 . . ?
H76c C76 C70 109.5 . . ?
H76c C76 H76a 109.5 . . ?
H76c C76 H76b 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_RLM034_0m
_database_code_depnum_ccdc_archive 'CCDC 1041090'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_audit_creation_date             2015-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C30 H6 B2 F20 N6 O4'
_chemical_formula_sum            'C30 H6 B2 F20 N6 O4'
_chemical_formula_weight         916.04
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.5226(5)
_cell_length_b                   13.5536(6)
_cell_length_c                   19.7868(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.769(2)
_cell_angle_gamma                90
_cell_volume                     3358.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9976
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.43
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8964.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8117
_exptl_crystal_density_meas      .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1801.9013
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30770
_diffrn_reflns_theta_full        30.5351
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.63
_diffrn_ambient_temperature      149.7
_diffrn_measured_fraction_theta_full 0.9749
_diffrn_measured_fraction_theta_max 0.9749
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6592
_reflns_number_total             10025
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4911
_refine_diff_density_min         -0.4071
_refine_diff_density_rms         0.1036
_refine_ls_d_res_high            0.6994
_refine_ls_d_res_low             12.5215
_refine_ls_goodness_of_fit_ref   1.0166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.0166
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1130
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C4(H4a,H4b,H4c)
;
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_refinement_flags_posn
F1 F 0.45093(8) 0.87765(8) 0.24300(5) 0.0306(2) Uani 1.000000 .
F2 F 0.50534(9) 0.92573(9) 0.11905(5) 0.0356(3) Uani 1.000000 .
F3 F 0.36941(10) 1.03110(9) 0.03810(5) 0.0396(3) Uani 1.000000 .
F4 F 0.17317(10) 1.08346(9) 0.08523(5) 0.0382(3) Uani 1.000000 .
F5 F 0.11362(8) 1.02973(8) 0.20836(5) 0.0318(3) Uani 1.000000 .
F6 F 0.31604(9) 0.73022(8) 0.29018(5) 0.0328(3) Uani 1.000000 .
F7 F 0.43177(11) 0.62140(9) 0.37711(7) 0.0500(3) Uani 1.000000 .
F8 F 0.49779(10) 0.70041(11) 0.49763(6) 0.0525(4) Uani 1.000000 .
F9 F 0.44996(10) 0.89111(10) 0.52699(5) 0.0454(3) Uani 1.000000 .
F10 F 0.33558(8) 0.99987(8) 0.44202(5) 0.0292(2) Uani 1.000000 .
F11 F 0.10203(9) 0.68996(7) 0.39173(5) 0.0316(3) Uani 1.000000 .
F12 F 0.19326(11) 0.60425(8) 0.49994(6) 0.0415(3) Uani 1.000000 .
F13 F 0.24674(10) 0.71426(8) 0.61084(5) 0.0394(3) Uani 1.000000 .
F14 F 0.20931(9) 0.91042(8) 0.61072(5) 0.0341(3) Uani 1.000000 .
F15 F 0.11764(9) 0.99822(7) 0.50415(5) 0.0265(2) Uani 1.000000 .
F16 F -0.06619(9) 0.97101(9) 0.26023(5) 0.0351(3) Uani 1.000000 .
F17 F -0.27901(9) 0.96358(10) 0.24441(6) 0.0422(3) Uani 1.000000 .
F18 F -0.40003(9) 0.86822(11) 0.33713(6) 0.0459(3) Uani 1.000000 .
F19 F -0.30554(9) 0.77834(10) 0.44416(6) 0.0471(3) Uani 1.000000 .
F20 F -0.09646(8) 0.78683(8) 0.46270(5) 0.0319(3) Uani 1.000000 .
O1 O 0.01303(12) 1.30128(10) 0.39454(8) 0.0382(3) Uani 1.000000 .
O2 O 0.19162(11) 1.31621(10) 0.39089(7) 0.0352(3) Uani 1.000000 .
O3 O 0.30530(12) 1.22862(11) 0.27211(8) 0.0464(4) Uani 1.000000 .
O4 O 0.39331(10) 1.10750(10) 0.32680(7) 0.0317(3) Uani 1.000000 .
N1 N 0.04902(11) 1.09149(10) 0.38594(7) 0.0196(3) Uani 1.000000 .
N2 N 0.09207(10) 1.00791(10) 0.36752(6) 0.0172(3) Uani 1.000000 .
N3 N 0.18905(11) 1.02055(10) 0.34032(6) 0.0174(3) Uani 1.000000 .
N4 N 0.13062(11) 0.86270(10) 0.31204(6) 0.0181(3) Uani 1.000000 .
N5 N 0.10510(12) 0.79426(11) 0.27236(7) 0.0252(3) Uani 1.000000 .
N6 N 0.08170(16) 0.73203(14) 0.23837(9) 0.0436(5) Uani 1.000000 .
C1 C 0.12108(13) 1.16191(12) 0.37030(8) 0.0199(3) Uani 1.000000 .
C2 C 0.21000(13) 1.11756(12) 0.34104(8) 0.0191(3) Uani 1.000000 .
C3 C 0.30789(14) 1.15954(13) 0.30945(9) 0.0239(4) Uani 1.000000 .
C4 C 0.49387(16) 1.13887(18) 0.29727(12) 0.0461(6) Uani 1.000000 .
H4a H 0.4886(5) 1.1343(11) 0.24791(13) 0.0691(9) Uiso 1.000000 GR
H4b H 0.5089(7) 1.2073(4) 0.3103(7) 0.0691(9) Uiso 1.000000 GR
H4c H 0.5518(3) 1.0961(8) 0.3137(6) 0.0691(9) Uiso 1.000000 GR
C5 C 0.10005(15) 1.26752(13) 0.38643(8) 0.0238(4) Uani 1.000000 .
C6 C 0.1833(2) 1.42046(14) 0.40787(11) 0.0428(5) Uani 1.000000 .
H6a H 0.1393(10) 1.4541(3) 0.3736(4) 0.0641(8) Uiso 1.000000 GR
H6b H 0.1501(12) 1.42748(15) 0.4522(4) 0.0641(8) Uiso 1.000000 GR
H6c H 0.2547(2) 1.4499(3) 0.4092(8) 0.0641(8) Uiso 1.000000 GR
C7 C 0.27802(13) 0.94941(12) 0.23234(8) 0.0203(3) Uani 1.000000 .
C8 C 0.37776(14) 0.92676(13) 0.20575(8) 0.0226(3) Uani 1.000000 .
C9 C 0.40905(14) 0.95291(13) 0.14150(9) 0.0252(4) Uani 1.000000 .
C10 C 0.34043(16) 1.00595(14) 0.10046(8) 0.0278(4) Uani 1.000000 .
C11 C 0.24120(15) 1.03160(13) 0.12430(9) 0.0267(4) Uani 1.000000 .
C12 C 0.21190(14) 1.00254(13) 0.18827(8) 0.0236(4) Uani 1.000000 .
C13 C 0.32332(13) 0.87133(13) 0.36010(8) 0.0210(3) Uani 1.000000 .
C14 C 0.35133(14) 0.77371(14) 0.34799(9) 0.0254(4) Uani 1.000000 .
C15 C 0.40991(15) 0.71572(15) 0.39219(10) 0.0326(4) Uani 1.000000 .
C16 C 0.44425(15) 0.75585(16) 0.45273(10) 0.0347(5) Uani 1.000000 .
C17 C 0.42009(14) 0.85181(16) 0.46718(9) 0.0308(4) Uani 1.000000 .
C18 C 0.36075(13) 0.90779(13) 0.42167(8) 0.0233(4) Uani 1.000000 .
C19 C 0.10738(12) 0.84831(12) 0.44240(8) 0.0169(3) Uani 1.000000 .
C20 C 0.12865(14) 0.74766(12) 0.44556(8) 0.0213(3) Uani 1.000000 .
C21 C 0.17478(15) 0.70159(12) 0.50025(9) 0.0248(4) Uani 1.000000 .
C22 C 0.20213(14) 0.75741(13) 0.55633(8) 0.0241(4) Uani 1.000000 .
C23 C 0.18243(14) 0.85664(13) 0.55624(8) 0.0218(3) Uani 1.000000 .
C24 C 0.13500(13) 0.90019(12) 0.50032(8) 0.0190(3) Uani 1.000000 .
C25 C -0.06944(13) 0.87950(12) 0.36180(8) 0.0195(3) Uani 1.000000 .
C26 C -0.12321(14) 0.92190(13) 0.30682(8) 0.0227(3) Uani 1.000000 .
C27 C -0.23244(14) 0.91851(14) 0.29723(9) 0.0272(4) Uani 1.000000 .
C28 C -0.29391(14) 0.87085(15) 0.34399(9) 0.0293(4) Uani 1.000000 .
C29 C -0.24577(14) 0.82577(15) 0.39859(9) 0.0288(4) Uani 1.000000 .
C30 C -0.13591(14) 0.83072(13) 0.40677(8) 0.0228(3) Uani 1.000000 .
B1 B 0.24075(15) 0.92470(14) 0.30839(9) 0.0189(4) Uani 1.000000 .
B2 B 0.05609(15) 0.89570(14) 0.37411(9) 0.0178(4) Uani 1.000000 .


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
F1 C8 1.344(2) . ?
F2 C9 1.342(2) . ?
F3 C10 1.3351(19) . ?
F4 C11 1.342(2) . ?
F5 C12 1.3498(19) . ?
F6 C14 1.356(2) . ?
F7 C15 1.342(2) . ?
F8 C16 1.337(2) . ?
F9 C17 1.346(2) . ?
F10 C18 1.350(2) . ?
F11 C20 1.3592(18) . ?
F12 C21 1.3395(19) . ?
F13 C22 1.3421(18) . ?
F14 C23 1.3405(18) . ?
F15 C24 1.3487(18) . ?
F16 C26 1.349(2) . ?
F17 C27 1.338(2) . ?
F18 C28 1.334(2) . ?
F19 C29 1.343(2) . ?
F20 C30 1.3447(19) . ?
O1 C5 1.195(2) . ?
O2 C5 1.325(2) . ?
O2 C6 1.457(2) . ?
O3 C3 1.193(2) . ?
O4 C3 1.323(2) . ?
O4 C4 1.459(2) . ?
N1 N2 1.3084(18) . ?
N1 C1 1.352(2) . ?
N2 N3 1.3460(18) . ?
N2 B2 1.592(2) . ?
N3 C2 1.341(2) . ?
N3 B1 1.587(2) . ?
N4 N5 1.2540(19) . ?
N4 B1 1.617(2) . ?
N4 B2 1.616(2) . ?
N5 N6 1.116(2) . ?
C1 C2 1.398(2) . ?
C1 C5 1.491(2) . ?
C2 C3 1.496(2) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.396(2) . ?
C7 C12 1.395(2) . ?
C7 B1 1.616(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.377(3) . ?
C10 C11 1.380(3) . ?
C11 C12 1.380(2) . ?
C13 C14 1.390(2) . ?
C13 C18 1.390(2) . ?
C13 B1 1.616(2) . ?
C14 C15 1.380(3) . ?
C15 C16 1.379(3) . ?
C16 C17 1.366(3) . ?
C17 C18 1.386(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.385(2) . ?
C19 B2 1.621(2) . ?
C20 C21 1.370(2) . ?
C21 C22 1.382(2) . ?
C22 C23 1.367(2) . ?
C23 C24 1.381(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.393(2) . ?
C25 B2 1.603(2) . ?
C26 C27 1.379(2) . ?
C27 C28 1.373(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.385(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
C6 O2 C5 115.70(16) . . ?
C4 O4 C3 116.10(15) . . ?
C1 N1 N2 105.58(13) . . ?
N3 N2 N1 112.25(13) . . ?
B2 N2 N1 133.32(13) . . ?
B2 N2 N3 114.35(12) . . ?
C2 N3 N2 107.34(13) . . ?
B1 N3 N2 115.48(12) . . ?
B1 N3 C2 136.59(14) . . ?
B1 N4 N5 124.51(13) . . ?
B2 N4 N5 122.40(13) . . ?
B2 N4 B1 113.07(12) . . ?
N6 N5 N4 178.31(19) . . ?
C2 C1 N1 109.21(14) . . ?
C5 C1 N1 120.55(15) . . ?
C5 C1 C2 130.22(15) . . ?
C1 C2 N3 105.62(14) . . ?
C3 C2 N3 122.00(15) . . ?
C3 C2 C1 132.17(16) . . ?
O4 C3 O3 126.48(17) . . ?
C2 C3 O3 122.80(17) . . ?
C2 C3 O4 110.67(14) . . ?
H4a C4 O4 109.5 . . ?
H4b C4 O4 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 O4 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
O2 C5 O1 126.18(17) . . ?
C1 C5 O1 124.10(17) . . ?
C1 C5 O2 109.71(15) . . ?
H6a C6 O2 109.5 . . ?
H6b C6 O2 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 O2 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C12 C7 C8 113.86(15) . . ?
B1 C7 C8 125.19(15) . . ?
B1 C7 C12 120.84(15) . . ?
C7 C8 F1 120.59(15) . . ?
C9 C8 F1 115.58(15) . . ?
C9 C8 C7 123.83(16) . . ?
C8 C9 F2 120.08(17) . . ?
C10 C9 F2 120.30(16) . . ?
C10 C9 C8 119.61(17) . . ?
C9 C10 F3 120.20(17) . . ?
C11 C10 F3 120.60(17) . . ?
C11 C10 C9 119.19(16) . . ?
C10 C11 F4 120.19(16) . . ?
C12 C11 F4 120.23(17) . . ?
C12 C11 C10 119.58(16) . . ?
C7 C12 F5 119.53(14) . . ?
C11 C12 F5 116.55(15) . . ?
C11 C12 C7 123.92(16) . . ?
C18 C13 C14 113.98(15) . . ?
B1 C13 C14 118.53(15) . . ?
B1 C13 C18 126.95(15) . . ?
C13 C14 F6 118.63(15) . . ?
C15 C14 F6 116.85(17) . . ?
C15 C14 C13 124.47(17) . . ?
C14 C15 F7 120.67(19) . . ?
C16 C15 F7 120.45(17) . . ?
C16 C15 C14 118.88(18) . . ?
C15 C16 F8 120.21(19) . . ?
C17 C16 F8 120.43(19) . . ?
C17 C16 C15 119.32(17) . . ?
C16 C17 F9 120.06(17) . . ?
C18 C17 F9 119.66(18) . . ?
C18 C17 C16 120.22(18) . . ?
C13 C18 F10 120.85(15) . . ?
C17 C18 F10 115.94(16) . . ?
C17 C18 C13 123.11(17) . . ?
C24 C19 C20 114.53(14) . . ?
B2 C19 C20 119.97(14) . . ?
B2 C19 C24 125.49(14) . . ?
C19 C20 F11 118.96(14) . . ?
C21 C20 F11 116.94(15) . . ?
C21 C20 C19 124.11(15) . . ?
C20 C21 F12 121.08(15) . . ?
C22 C21 F12 120.11(15) . . ?
C22 C21 C20 118.81(15) . . ?
C21 C22 F13 120.17(16) . . ?
C23 C22 F13 120.19(15) . . ?
C23 C22 C21 119.64(15) . . ?
C22 C23 F14 119.37(14) . . ?
C24 C23 F14 120.83(15) . . ?
C24 C23 C22 119.80(15) . . ?
C19 C24 F15 120.55(14) . . ?
C23 C24 F15 116.35(14) . . ?
C23 C24 C19 123.10(15) . . ?
C30 C25 C26 114.02(15) . . ?
B2 C25 C26 121.61(15) . . ?
B2 C25 C30 124.13(14) . . ?
C25 C26 F16 118.79(15) . . ?
C27 C26 F16 117.08(15) . . ?
C27 C26 C25 124.12(16) . . ?
C26 C27 F17 120.90(16) . . ?
C28 C27 F17 119.92(16) . . ?
C28 C27 C26 119.14(16) . . ?
C27 C28 F18 120.71(17) . . ?
C29 C28 F18 119.61(17) . . ?
C29 C28 C27 119.68(16) . . ?
C28 C29 F19 119.89(16) . . ?
C30 C29 F19 120.42(17) . . ?
C30 C29 C28 119.68(16) . . ?
C25 C30 F20 121.30(15) . . ?
C29 C30 F20 115.35(15) . . ?
C29 C30 C25 123.33(16) . . ?
N4 B1 N3 93.15(12) . . ?
C7 B1 N3 109.00(13) . . ?
C7 B1 N4 113.97(13) . . ?
C13 B1 N3 112.05(13) . . ?
C13 B1 N4 106.13(13) . . ?
C13 B1 C7 119.47(14) . . ?
N4 B2 N2 92.01(11) . . ?
C19 B2 N2 109.73(13) . . ?
C19 B2 N4 107.30(13) . . ?
C25 B2 N2 113.36(13) . . ?
C25 B2 N4 114.96(13) . . ?
C25 B2 C19 116.70(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
