# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_mo_apr87_0m
_database_code_depnum_ccdc_archive 'CCDC 1533431'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H36 B2 N2 P2'
_chemical_formula_weight         316.01
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_space_group_IT_number           19
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.4260(10)
_cell_length_b                   13.8793(12)
_cell_length_c                   27.409(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3966.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6988
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            25315
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         25.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             7282
_reflns_number_gt                6563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.981

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_number_reflns         7282
_refine_ls_number_parameters     429
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_restrained_S_all      0.804
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1A P 0.08220(8) 0.60820(6) 0.71829(3) 0.0135(2) Uani 1 1 d . . . . .
P2A P 0.37529(8) 0.79495(6) 0.71275(3) 0.01236(19) Uani 1 1 d . . . . .
B1A B -0.0114(4) 0.7188(3) 0.69807(15) 0.0242(9) Uani 1 1 d . . . . .
H1A1 H -0.0125 0.7663 0.7245 0.036 Uiso 1 1 calc R U . . .
H1A2 H -0.0995 0.7001 0.6900 0.036 Uiso 1 1 calc R U . . .
H1A3 H 0.0296 0.7470 0.6692 0.036 Uiso 1 1 calc R U . . .
B2A B 0.3798(4) 0.9221(3) 0.74022(14) 0.0188(8) Uani 1 1 d . . . . .
H2A1 H 0.2921 0.9442 0.7465 0.028 Uiso 1 1 calc R U . . .
H2A2 H 0.4218 0.9662 0.7173 0.028 Uiso 1 1 calc R U . . .
H2A3 H 0.4279 0.9208 0.7709 0.028 Uiso 1 1 calc R U . . .
N1A N 0.2409(3) 0.6299(2) 0.73136(9) 0.0142(6) Uani 1 1 d . . . . .
N2A N 0.2669(3) 0.7295(2) 0.74448(9) 0.0135(6) Uani 1 1 d . . . . .
C1A C 0.3015(3) 0.5718(3) 0.77072(11) 0.0183(7) Uani 1 1 d . . . . .
H1D1 H 0.3893 0.5522 0.7613 0.022 Uiso 1 1 calc R U . . .
H1D2 H 0.2503 0.5133 0.7776 0.022 Uiso 1 1 calc R U . . .
C2A C 0.3047(3) 0.6375(3) 0.81492(12) 0.0192(8) Uani 1 1 d . . . . .
C3A C 0.2595(3) 0.7351(3) 0.79819(11) 0.0175(7) Uani 1 1 d . . . . .
H3A1 H 0.1704 0.7474 0.8090 0.021 Uiso 1 1 calc R U . . .
H3A2 H 0.3158 0.7867 0.8109 0.021 Uiso 1 1 calc R U . . .
C4A C 0.3399(3) 0.6131(3) 0.85961(12) 0.0274(9) Uani 1 1 d . . . . .
H4A1 H 0.3380 0.6596 0.8850 0.033 Uiso 1 1 calc R U . . .
H4A2 H 0.3670 0.5491 0.8663 0.033 Uiso 1 1 calc R U . . .
C5A C 0.0041(3) 0.5580(3) 0.77142(12) 0.0220(8) Uani 1 1 d . . . . .
H5A1 H 0.0400 0.4942 0.7784 0.033 Uiso 1 1 calc R U . . .
H5A2 H -0.0881 0.5521 0.7652 0.033 Uiso 1 1 calc R U . . .
H5A3 H 0.0181 0.6004 0.7995 0.033 Uiso 1 1 calc R U . . .
C6A C 0.0882(3) 0.5089(2) 0.67312(11) 0.0179(7) Uani 1 1 d D U . . .
C7A C 0.1371(11) 0.5498(14) 0.6246(5) 0.0202(18) Uani 0.7 1 d D U P A 1
H7A1 H 0.2252 0.5732 0.6288 0.030 Uiso 0.7 1 calc R U P A 1
H7A2 H 0.0819 0.6033 0.6143 0.030 Uiso 0.7 1 calc R U P A 1
H7A3 H 0.1356 0.4992 0.5997 0.030 Uiso 0.7 1 calc R U P A 1
C8A C -0.0486(8) 0.4693(14) 0.6663(8) 0.027(3) Uani 0.7 1 d D U P A 1
H8A1 H -0.0482 0.4198 0.6408 0.040 Uiso 0.7 1 calc R U P A 1
H8A2 H -0.1061 0.5218 0.6567 0.040 Uiso 0.7 1 calc R U P A 1
H8A3 H -0.0785 0.4409 0.6970 0.040 Uiso 0.7 1 calc R U P A 1
C9A C 0.1761(8) 0.4268(8) 0.6895(6) 0.0223(18) Uani 0.7 1 d D U P A 1
H9A1 H 0.1433 0.3990 0.7199 0.033 Uiso 0.7 1 calc R U P A 1
H9A2 H 0.2629 0.4518 0.6949 0.033 Uiso 0.7 1 calc R U P A 1
H9A3 H 0.1785 0.3770 0.6642 0.033 Uiso 0.7 1 calc R U P A 1
C7A' C 0.159(3) 0.543(3) 0.6275(12) 0.0202(18) Uani 0.3 1 d D U P A 2
H7A4 H 0.2458 0.5649 0.6366 0.030 Uiso 0.3 1 calc R U P A 2
H7A5 H 0.1126 0.5972 0.6127 0.030 Uiso 0.3 1 calc R U P A 2
H7A6 H 0.1657 0.4904 0.6040 0.030 Uiso 0.3 1 calc R U P A 2
C8A' C -0.0519(17) 0.487(3) 0.6598(17) 0.024(5) Uani 0.3 1 d D U P A 2
H8A4 H -0.0544 0.4431 0.6319 0.036 Uiso 0.3 1 calc R U P A 2
H8A5 H -0.0959 0.5473 0.6514 0.036 Uiso 0.3 1 calc R U P A 2
H8A6 H -0.0949 0.4571 0.6878 0.036 Uiso 0.3 1 calc R U P A 2
C9A' C 0.152(3) 0.418(2) 0.6930(15) 0.0223(18) Uani 0.3 1 d D U P A 2
H9A4 H 0.1278 0.3628 0.6725 0.033 Uiso 0.3 1 calc R U P A 2
H9A5 H 0.1226 0.4067 0.7265 0.033 Uiso 0.3 1 calc R U P A 2
H9A6 H 0.2449 0.4259 0.6926 0.033 Uiso 0.3 1 calc R U P A 2
C10A C 0.3107(3) 0.7961(3) 0.65177(11) 0.0192(7) Uani 1 1 d . . . . .
H10A H 0.2962 0.7298 0.6408 0.029 Uiso 1 1 calc R U . . .
H10B H 0.3716 0.8278 0.6298 0.029 Uiso 1 1 calc R U . . .
H10C H 0.2293 0.8313 0.6516 0.029 Uiso 1 1 calc R U . . .
C11A C 0.5364(3) 0.7393(2) 0.70720(11) 0.0158(7) Uani 1 1 d . . . . .
C12A C 0.6224(3) 0.8143(3) 0.68146(13) 0.0229(8) Uani 1 1 d . . . . .
H12A H 0.7103 0.7895 0.6794 0.034 Uiso 1 1 calc R U . . .
H12B H 0.6220 0.8745 0.7001 0.034 Uiso 1 1 calc R U . . .
H12C H 0.5896 0.8264 0.6485 0.034 Uiso 1 1 calc R U . . .
C13A C 0.5366(3) 0.6466(3) 0.67733(12) 0.0225(8) Uani 1 1 d . . . . .
H13A H 0.6240 0.6210 0.6756 0.034 Uiso 1 1 calc R U . . .
H13B H 0.5055 0.6603 0.6443 0.034 Uiso 1 1 calc R U . . .
H13C H 0.4803 0.5991 0.6929 0.034 Uiso 1 1 calc R U . . .
C14A C 0.5908(3) 0.7207(3) 0.75880(12) 0.0226(8) Uani 1 1 d . . . . .
H14A H 0.5410 0.6698 0.7747 0.034 Uiso 1 1 calc R U . . .
H14B H 0.5852 0.7800 0.7781 0.034 Uiso 1 1 calc R U . . .
H14C H 0.6807 0.7007 0.7563 0.034 Uiso 1 1 calc R U . . .
P1B P 0.62747(8) 0.35525(6) 0.45394(3) 0.0141(2) Uani 1 1 d . . . . .
P2B P 0.37493(8) 0.57100(6) 0.45581(3) 0.01205(19) Uani 1 1 d . . . . .
B1B B 0.4971(4) 0.2985(3) 0.41437(14) 0.0218(9) Uani 1 1 d . . . . .
H1B1 H 0.4184 0.2913 0.4336 0.033 Uiso 1 1 calc R U . . .
H1B2 H 0.5257 0.2351 0.4030 0.033 Uiso 1 1 calc R U . . .
H1B3 H 0.4802 0.3401 0.3862 0.033 Uiso 1 1 calc R U . . .
B2B B 0.1960(3) 0.5548(3) 0.46944(14) 0.0191(9) Uani 1 1 d . . . . .
H2B1 H 0.1740 0.4862 0.4679 0.029 Uiso 1 1 calc R U . . .
H2B2 H 0.1454 0.5903 0.4453 0.029 Uiso 1 1 calc R U . . .
H2B3 H 0.1771 0.5796 0.5021 0.029 Uiso 1 1 calc R U . . .
N1B N 0.5881(2) 0.4647(2) 0.47974(9) 0.0135(6) Uani 1 1 d . . . . .
N2B N 0.4520(3) 0.4800(2) 0.48403(9) 0.0144(6) Uani 1 1 d . . . . .
C1B C 0.6389(3) 0.4845(3) 0.52972(12) 0.0207(8) Uani 1 1 d . . . . .
H1C1 H 0.6587 0.5538 0.5338 0.025 Uiso 1 1 calc R U . . .
H1C2 H 0.7177 0.4467 0.5360 0.025 Uiso 1 1 calc R U . . .
C2B C 0.5322(4) 0.4542(3) 0.56371(12) 0.0201(8) Uani 1 1 d . . . . .
C3B C 0.4126(3) 0.4464(3) 0.53305(11) 0.0211(8) Uani 1 1 d . . . . .
H3B1 H 0.3819 0.3790 0.5318 0.025 Uiso 1 1 calc R U . . .
H3B2 H 0.3434 0.4876 0.5464 0.025 Uiso 1 1 calc R U . . .
C4B C 0.5419(4) 0.4361(3) 0.61045(12) 0.0295(9) Uani 1 1 d . . . . .
H4B1 H 0.4687 0.4157 0.6283 0.035 Uiso 1 1 calc R U . . .
H4B2 H 0.6221 0.4432 0.6265 0.035 Uiso 1 1 calc R U . . .
C5B C 0.6648(4) 0.2707(3) 0.50228(13) 0.0260(9) Uani 1 1 d . . . . .
H5B1 H 0.7434 0.2911 0.5190 0.039 Uiso 1 1 calc R U . . .
H5B2 H 0.6774 0.2064 0.4883 0.039 Uiso 1 1 calc R U . . .
H5B3 H 0.5938 0.2689 0.5257 0.039 Uiso 1 1 calc R U . . .
C6B C 0.7790(3) 0.3809(3) 0.42197(12) 0.0198(8) Uani 1 1 d D U . . .
C7B C 0.8848(12) 0.4066(8) 0.4586(4) 0.031(3) Uani 0.55 1 d D U P B 1
H7B1 H 0.9682 0.4058 0.4422 0.046 Uiso 0.55 1 calc R U P B 1
H7B2 H 0.8850 0.3594 0.4852 0.046 Uiso 0.55 1 calc R U P B 1
H7B3 H 0.8688 0.4711 0.4720 0.046 Uiso 0.55 1 calc R U P B 1
C8B C 0.8170(14) 0.2881(8) 0.3954(5) 0.022(3) Uani 0.55 1 d D U P B 1
H8B1 H 0.7481 0.2690 0.3731 0.033 Uiso 0.55 1 calc R U P B 1
H8B2 H 0.8314 0.2367 0.4193 0.033 Uiso 0.55 1 calc R U P B 1
H8B3 H 0.8959 0.2991 0.3768 0.033 Uiso 0.55 1 calc R U P B 1
C9B C 0.7588(16) 0.4613(8) 0.3855(4) 0.025(3) Uani 0.55 1 d D U P B 1
H9B1 H 0.7415 0.5216 0.4030 0.037 Uiso 0.55 1 calc R U P B 1
H9B2 H 0.6857 0.4456 0.3645 0.037 Uiso 0.55 1 calc R U P B 1
H9B3 H 0.8360 0.4688 0.3655 0.037 Uiso 0.55 1 calc R U P B 1
C7B' C 0.8752(15) 0.4412(8) 0.4521(5) 0.030(3) Uani 0.45 1 d D U P B 2
H7B4 H 0.8977 0.4062 0.4819 0.045 Uiso 0.45 1 calc R U P B 2
H7B5 H 0.8360 0.5031 0.4607 0.045 Uiso 0.45 1 calc R U P B 2
H7B6 H 0.9527 0.4525 0.4327 0.045 Uiso 0.45 1 calc R U P B 2
C8B' C 0.8447(18) 0.2887(9) 0.4051(7) 0.028(4) Uani 0.45 1 d D U P B 2
H8B4 H 0.9125 0.3046 0.3817 0.042 Uiso 0.45 1 calc R U P B 2
H8B5 H 0.7815 0.2465 0.3894 0.042 Uiso 0.45 1 calc R U P B 2
H8B6 H 0.8822 0.2556 0.4333 0.042 Uiso 0.45 1 calc R U P B 2
C9B' C 0.743(2) 0.4402(10) 0.3761(6) 0.033(4) Uani 0.45 1 d D U P B 2
H9B4 H 0.8208 0.4583 0.3585 0.050 Uiso 0.45 1 calc R U P B 2
H9B5 H 0.6965 0.4985 0.3860 0.050 Uiso 0.45 1 calc R U P B 2
H9B6 H 0.6878 0.4013 0.3548 0.050 Uiso 0.45 1 calc R U P B 2
C10B C 0.4117(3) 0.5552(3) 0.39225(10) 0.0159(7) Uani 1 1 d . . . . .
H10D H 0.5049 0.5520 0.3880 0.024 Uiso 1 1 calc R U . . .
H10E H 0.3774 0.6096 0.3736 0.024 Uiso 1 1 calc R U . . .
H10F H 0.3728 0.4952 0.3805 0.024 Uiso 1 1 calc R U . . .
C11B C 0.4394(3) 0.6907(3) 0.47207(11) 0.0161(7) Uani 1 1 d . . . . .
C12B C 0.5783(3) 0.7038(3) 0.45449(12) 0.0194(7) Uani 1 1 d . . . . .
H12D H 0.6122 0.7649 0.4669 0.029 Uiso 1 1 calc R U . . .
H12E H 0.5802 0.7044 0.4187 0.029 Uiso 1 1 calc R U . . .
H12F H 0.6311 0.6505 0.4666 0.029 Uiso 1 1 calc R U . . .
C13B C 0.4317(4) 0.7036(3) 0.52800(11) 0.0213(8) Uani 1 1 d . . . . .
H13D H 0.4862 0.6555 0.5440 0.032 Uiso 1 1 calc R U . . .
H13E H 0.3427 0.6952 0.5388 0.032 Uiso 1 1 calc R U . . .
H13F H 0.4613 0.7684 0.5368 0.032 Uiso 1 1 calc R U . . .
C14B C 0.3542(3) 0.7678(3) 0.44769(12) 0.0211(8) Uani 1 1 d . . . . .
H14D H 0.3841 0.8321 0.4572 0.032 Uiso 1 1 calc R U . . .
H14E H 0.2652 0.7592 0.4582 0.032 Uiso 1 1 calc R U . . .
H14F H 0.3593 0.7611 0.4121 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1A N1A 1.719(3) . ?
P1A C5A 1.808(3) . ?
P1A C6A 1.854(3) . ?
P1A B1A 1.901(4) . ?
P2A N2A 1.691(3) . ?
P2A C10A 1.802(3) . ?
P2A C11A 1.855(3) . ?
P2A B2A 1.919(4) . ?
B1A H1A1 0.9800 . ?
B1A H1A2 0.9800 . ?
B1A H1A3 0.9800 . ?
B2A H2A1 0.9800 . ?
B2A H2A2 0.9800 . ?
B2A H2A3 0.9800 . ?
N1A N2A 1.454(4) . ?
N1A C1A 1.487(4) . ?
N2A C3A 1.476(4) . ?
C1A C2A 1.516(5) . ?
C1A H1D1 0.9900 . ?
C1A H1D2 0.9900 . ?
C2A C4A 1.323(5) . ?
C2A C3A 1.506(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9500 . ?
C4A H4A2 0.9500 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A C9A' 1.525(12) . ?
C6A C9A 1.530(7) . ?
C6A C7A' 1.532(12) . ?
C6A C7A 1.534(7) . ?
C6A C8A' 1.535(12) . ?
C6A C8A 1.540(8) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C7A' H7A4 0.9800 . ?
C7A' H7A5 0.9800 . ?
C7A' H7A6 0.9800 . ?
C8A' H8A4 0.9800 . ?
C8A' H8A5 0.9800 . ?
C8A' H8A6 0.9800 . ?
C9A' H9A4 0.9800 . ?
C9A' H9A5 0.9800 . ?
C9A' H9A6 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C13A 1.524(5) . ?
C11A C12A 1.545(5) . ?
C11A C14A 1.545(4) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
P1B N1B 1.725(3) . ?
P1B C5B 1.812(4) . ?
P1B C6B 1.842(3) . ?
P1B B1B 1.909(4) . ?
P2B N2B 1.685(3) . ?
P2B C10B 1.797(3) . ?
P2B C11B 1.847(3) . ?
P2B B2B 1.916(4) . ?
B1B H1B1 0.9800 . ?
B1B H1B2 0.9800 . ?
B1B H1B3 0.9800 . ?
B2B H2B1 0.9800 . ?
B2B H2B2 0.9800 . ?
B2B H2B3 0.9800 . ?
N1B N2B 1.440(4) . ?
N1B C1B 1.494(4) . ?
N2B C3B 1.481(4) . ?
C1B C2B 1.511(5) . ?
C1B H1C1 0.9900 . ?
C1B H1C2 0.9900 . ?
C2B C4B 1.309(5) . ?
C2B C3B 1.508(5) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9500 . ?
C4B H4B2 0.9500 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B C9B 1.512(9) . ?
C6B C8B' 1.524(10) . ?
C6B C8B 1.533(8) . ?
C6B C7B 1.534(8) . ?
C6B C7B' 1.544(9) . ?
C6B C9B' 1.549(10) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C7B' H7B4 0.9800 . ?
C7B' H7B5 0.9800 . ?
C7B' H7B6 0.9800 . ?
C8B' H8B4 0.9800 . ?
C8B' H8B5 0.9800 . ?
C8B' H8B6 0.9800 . ?
C9B' H9B4 0.9800 . ?
C9B' H9B5 0.9800 . ?
C9B' H9B6 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.538(4) . ?
C11B C14B 1.542(5) . ?
C11B C13B 1.546(4) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 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
N1A P1A C5A 109.45(14) . . ?
N1A P1A C6A 103.70(14) . . ?
C5A P1A C6A 105.45(17) . . ?
N1A P1A B1A 114.43(17) . . ?
C5A P1A B1A 108.35(18) . . ?
C6A P1A B1A 115.00(17) . . ?
N2A P2A C10A 103.43(15) . . ?
N2A P2A C11A 115.03(15) . . ?
C10A P2A C11A 105.42(16) . . ?
N2A P2A B2A 108.00(15) . . ?
C10A P2A B2A 111.41(17) . . ?
C11A P2A B2A 113.13(17) . . ?
P1A B1A H1A1 109.5 . . ?
P1A B1A H1A2 109.5 . . ?
H1A1 B1A H1A2 109.5 . . ?
P1A B1A H1A3 109.5 . . ?
H1A1 B1A H1A3 109.5 . . ?
H1A2 B1A H1A3 109.5 . . ?
P2A B2A H2A1 109.5 . . ?
P2A B2A H2A2 109.5 . . ?
H2A1 B2A H2A2 109.5 . . ?
P2A B2A H2A3 109.5 . . ?
H2A1 B2A H2A3 109.5 . . ?
H2A2 B2A H2A3 109.5 . . ?
N2A N1A C1A 104.8(2) . . ?
N2A N1A P1A 113.4(2) . . ?
C1A N1A P1A 117.7(2) . . ?
N1A N2A C3A 106.7(2) . . ?
N1A N2A P2A 120.6(2) . . ?
C3A N2A P2A 121.3(2) . . ?
N1A C1A C2A 105.3(3) . . ?
N1A C1A H1D1 110.7 . . ?
C2A C1A H1D1 110.7 . . ?
N1A C1A H1D2 110.7 . . ?
C2A C1A H1D2 110.7 . . ?
H1D1 C1A H1D2 108.8 . . ?
C4A C2A C3A 126.8(4) . . ?
C4A C2A C1A 126.3(4) . . ?
C3A C2A C1A 106.9(3) . . ?
N2A C3A C2A 103.8(3) . . ?
N2A C3A H3A1 111.0 . . ?
C2A C3A H3A1 111.0 . . ?
N2A C3A H3A2 111.0 . . ?
C2A C3A H3A2 111.0 . . ?
H3A1 C3A H3A2 109.0 . . ?
C2A C4A H4A1 120.0 . . ?
C2A C4A H4A2 120.0 . . ?
H4A1 C4A H4A2 120.0 . . ?
P1A C5A H5A1 109.5 . . ?
P1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
P1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C9A' C6A C7A' 109.9(12) . . ?
C9A C6A C7A 109.3(5) . . ?
C9A' C6A C8A' 109.5(12) . . ?
C7A' C6A C8A' 109.3(12) . . ?
C9A C6A C8A 108.9(6) . . ?
C7A C6A C8A 109.6(6) . . ?
C9A' C6A P1A 113.1(17) . . ?
C9A C6A P1A 112.2(7) . . ?
C7A' C6A P1A 109(2) . . ?
C7A C6A P1A 108.4(9) . . ?
C8A' C6A P1A 106(2) . . ?
C8A C6A P1A 108.4(9) . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6A C7A' H7A4 109.5 . . ?
C6A C7A' H7A5 109.5 . . ?
H7A4 C7A' H7A5 109.5 . . ?
C6A C7A' H7A6 109.5 . . ?
H7A4 C7A' H7A6 109.5 . . ?
H7A5 C7A' H7A6 109.5 . . ?
C6A C8A' H8A4 109.5 . . ?
C6A C8A' H8A5 109.5 . . ?
H8A4 C8A' H8A5 109.5 . . ?
C6A C8A' H8A6 109.5 . . ?
H8A4 C8A' H8A6 109.5 . . ?
H8A5 C8A' H8A6 109.5 . . ?
C6A C9A' H9A4 109.5 . . ?
C6A C9A' H9A5 109.5 . . ?
H9A4 C9A' H9A5 109.5 . . ?
C6A C9A' H9A6 109.5 . . ?
H9A4 C9A' H9A6 109.5 . . ?
H9A5 C9A' H9A6 109.5 . . ?
P2A C10A H10A 109.5 . . ?
P2A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
P2A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C13A C11A C12A 108.8(3) . . ?
C13A C11A C14A 110.6(3) . . ?
C12A C11A C14A 108.5(3) . . ?
C13A C11A P2A 113.4(2) . . ?
C12A C11A P2A 106.4(2) . . ?
C14A C11A P2A 109.1(2) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1B P1B C5B 108.77(16) . . ?
N1B P1B C6B 103.20(15) . . ?
C5B P1B C6B 106.80(17) . . ?
N1B P1B B1B 115.26(16) . . ?
C5B P1B B1B 107.53(19) . . ?
C6B P1B B1B 114.87(16) . . ?
N2B P2B C10B 104.57(15) . . ?
N2B P2B C11B 112.94(15) . . ?
C10B P2B C11B 105.46(16) . . ?
N2B P2B B2B 106.69(17) . . ?
C10B P2B B2B 112.48(16) . . ?
C11B P2B B2B 114.37(17) . . ?
P1B B1B H1B1 109.5 . . ?
P1B B1B H1B2 109.5 . . ?
H1B1 B1B H1B2 109.5 . . ?
P1B B1B H1B3 109.5 . . ?
H1B1 B1B H1B3 109.5 . . ?
H1B2 B1B H1B3 109.5 . . ?
P2B B2B H2B1 109.5 . . ?
P2B B2B H2B2 109.5 . . ?
H2B1 B2B H2B2 109.5 . . ?
P2B B2B H2B3 109.5 . . ?
H2B1 B2B H2B3 109.5 . . ?
H2B2 B2B H2B3 109.5 . . ?
N2B N1B C1B 104.3(2) . . ?
N2B N1B P1B 113.4(2) . . ?
C1B N1B P1B 117.0(2) . . ?
N1B N2B C3B 107.5(2) . . ?
N1B N2B P2B 122.9(2) . . ?
C3B N2B P2B 121.3(2) . . ?
N1B C1B C2B 104.7(3) . . ?
N1B C1B H1C1 110.8 . . ?
C2B C1B H1C1 110.8 . . ?
N1B C1B H1C2 110.8 . . ?
C2B C1B H1C2 110.8 . . ?
H1C1 C1B H1C2 108.9 . . ?
C4B C2B C3B 126.5(4) . . ?
C4B C2B C1B 126.9(4) . . ?
C3B C2B C1B 106.6(3) . . ?
N2B C3B C2B 104.7(3) . . ?
N2B C3B H3B1 110.8 . . ?
C2B C3B H3B1 110.8 . . ?
N2B C3B H3B2 110.8 . . ?
C2B C3B H3B2 110.8 . . ?
H3B1 C3B H3B2 108.9 . . ?
C2B C4B H4B1 120.0 . . ?
C2B C4B H4B2 120.0 . . ?
H4B1 C4B H4B2 120.0 . . ?
P1B C5B H5B1 109.5 . . ?
P1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
P1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C9B C6B C8B 110.0(7) . . ?
C9B C6B C7B 111.2(6) . . ?
C8B C6B C7B 108.7(6) . . ?
C8B' C6B C7B' 109.0(8) . . ?
C8B' C6B C9B' 108.0(8) . . ?
C7B' C6B C9B' 107.7(7) . . ?
C9B C6B P1B 109.7(7) . . ?
C8B' C6B P1B 111.5(9) . . ?
C8B C6B P1B 106.6(7) . . ?
C7B C6B P1B 110.5(6) . . ?
C7B' C6B P1B 114.1(7) . . ?
C9B' C6B P1B 106.2(9) . . ?
C6B C7B H7B1 109.5 . . ?
C6B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C6B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C6B C9B H9B1 109.5 . . ?
C6B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C6B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C6B C7B' H7B4 109.5 . . ?
C6B C7B' H7B5 109.5 . . ?
H7B4 C7B' H7B5 109.5 . . ?
C6B C7B' H7B6 109.5 . . ?
H7B4 C7B' H7B6 109.5 . . ?
H7B5 C7B' H7B6 109.5 . . ?
C6B C8B' H8B4 109.5 . . ?
C6B C8B' H8B5 109.5 . . ?
H8B4 C8B' H8B5 109.5 . . ?
C6B C8B' H8B6 109.5 . . ?
H8B4 C8B' H8B6 109.5 . . ?
H8B5 C8B' H8B6 109.5 . . ?
C6B C9B' H9B4 109.5 . . ?
C6B C9B' H9B5 109.5 . . ?
H9B4 C9B' H9B5 109.5 . . ?
C6B C9B' H9B6 109.5 . . ?
H9B4 C9B' H9B6 109.5 . . ?
H9B5 C9B' H9B6 109.5 . . ?
P2B C10B H10D 109.5 . . ?
P2B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
P2B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B C14B 108.9(3) . . ?
C12B C11B C13B 110.2(3) . . ?
C14B C11B C13B 108.6(3) . . ?
C12B C11B P2B 111.9(2) . . ?
C14B C11B P2B 108.1(2) . . ?
C13B C11B P2B 109.0(2) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A P1A N1A N2A -97.9(2) . . . . ?
C6A P1A N1A N2A 149.9(2) . . . . ?
B1A P1A N1A N2A 23.9(3) . . . . ?
C5A P1A N1A C1A 25.0(3) . . . . ?
C6A P1A N1A C1A -87.2(3) . . . . ?
B1A P1A N1A C1A 146.8(3) . . . . ?
C1A N1A N2A C3A -36.3(3) . . . . ?
P1A N1A N2A C3A 93.4(3) . . . . ?
C1A N1A N2A P2A 107.5(2) . . . . ?
P1A N1A N2A P2A -122.78(19) . . . . ?
C10A P2A N2A N1A 60.8(3) . . . . ?
C11A P2A N2A N1A -53.6(3) . . . . ?
B2A P2A N2A N1A 179.0(2) . . . . ?
C10A P2A N2A C3A -160.7(3) . . . . ?
C11A P2A N2A C3A 84.9(3) . . . . ?
B2A P2A N2A C3A -42.5(3) . . . . ?
N2A N1A C1A C2A 25.6(3) . . . . ?
P1A N1A C1A C2A -101.5(3) . . . . ?
N1A C1A C2A C4A 173.4(3) . . . . ?
N1A C1A C2A C3A -6.2(3) . . . . ?
N1A N2A C3A C2A 31.8(3) . . . . ?
P2A N2A C3A C2A -111.7(3) . . . . ?
C4A C2A C3A N2A 165.2(3) . . . . ?
C1A C2A C3A N2A -15.1(3) . . . . ?
N1A P1A C6A C9A' 60.6(12) . . . . ?
C5A P1A C6A C9A' -54.5(12) . . . . ?
B1A P1A C6A C9A' -173.8(12) . . . . ?
N1A P1A C6A C9A 48.4(4) . . . . ?
C5A P1A C6A C9A -66.6(4) . . . . ?
B1A P1A C6A C9A 174.1(4) . . . . ?
N1A P1A C6A C7A' -62.1(13) . . . . ?
C5A P1A C6A C7A' -177.1(13) . . . . ?
B1A P1A C6A C7A' 63.6(13) . . . . ?
N1A P1A C6A C7A -72.4(5) . . . . ?
C5A P1A C6A C7A 172.6(5) . . . . ?
B1A P1A C6A C7A 53.3(5) . . . . ?
N1A P1A C6A C8A' -179.6(13) . . . . ?
C5A P1A C6A C8A' 65.4(13) . . . . ?
B1A P1A C6A C8A' -53.9(13) . . . . ?
N1A P1A C6A C8A 168.7(6) . . . . ?
C5A P1A C6A C8A 53.7(6) . . . . ?
B1A P1A C6A C8A -65.6(6) . . . . ?
N2A P2A C11A C13A 65.6(3) . . . . ?
C10A P2A C11A C13A -47.7(3) . . . . ?
B2A P2A C11A C13A -169.7(2) . . . . ?
N2A P2A C11A C12A -174.9(2) . . . . ?
C10A P2A C11A C12A 71.9(3) . . . . ?
B2A P2A C11A C12A -50.1(3) . . . . ?
N2A P2A C11A C14A -58.1(3) . . . . ?
C10A P2A C11A C14A -171.3(2) . . . . ?
B2A P2A C11A C14A 66.7(3) . . . . ?
C5B P1B N1B N2B -97.9(2) . . . . ?
C6B P1B N1B N2B 148.9(2) . . . . ?
B1B P1B N1B N2B 22.9(3) . . . . ?
C5B P1B N1B C1B 23.6(3) . . . . ?
C6B P1B N1B C1B -89.5(2) . . . . ?
B1B P1B N1B C1B 144.4(2) . . . . ?
C1B N1B N2B C3B -35.7(3) . . . . ?
P1B N1B N2B C3B 92.6(3) . . . . ?
C1B N1B N2B P2B 113.0(3) . . . . ?
P1B N1B N2B P2B -118.6(2) . . . . ?
C10B P2B N2B N1B 56.9(3) . . . . ?
C11B P2B N2B N1B -57.3(3) . . . . ?
B2B P2B N2B N1B 176.2(2) . . . . ?
C10B P2B N2B C3B -158.6(3) . . . . ?
C11B P2B N2B C3B 87.3(3) . . . . ?
B2B P2B N2B C3B -39.2(3) . . . . ?
N2B N1B C1B C2B 31.7(3) . . . . ?
P1B N1B C1B C2B -94.5(3) . . . . ?
N1B C1B C2B C4B 162.2(4) . . . . ?
N1B C1B C2B C3B -16.4(4) . . . . ?
N1B N2B C3B C2B 25.1(4) . . . . ?
P2B N2B C3B C2B -124.3(3) . . . . ?
C4B C2B C3B N2B 176.8(4) . . . . ?
C1B C2B C3B N2B -4.5(4) . . . . ?
N1B P1B C6B C9B -57.7(5) . . . . ?
C5B P1B C6B C9B -172.3(5) . . . . ?
B1B P1B C6B C9B 68.5(6) . . . . ?
N1B P1B C6B C8B' 168.5(7) . . . . ?
C5B P1B C6B C8B' 53.9(7) . . . . ?
B1B P1B C6B C8B' -65.2(7) . . . . ?
N1B P1B C6B C8B -176.8(5) . . . . ?
C5B P1B C6B C8B 68.6(5) . . . . ?
B1B P1B C6B C8B -50.5(6) . . . . ?
N1B P1B C6B C7B 65.2(5) . . . . ?
C5B P1B C6B C7B -49.4(5) . . . . ?
B1B P1B C6B C7B -168.5(5) . . . . ?
N1B P1B C6B C7B' 44.4(6) . . . . ?
C5B P1B C6B C7B' -70.1(6) . . . . ?
B1B P1B C6B C7B' 170.7(6) . . . . ?
N1B P1B C6B C9B' -74.1(7) . . . . ?
C5B P1B C6B C9B' 171.4(7) . . . . ?
B1B P1B C6B C9B' 52.2(7) . . . . ?
N2B P2B C11B C12B 64.9(3) . . . . ?
C10B P2B C11B C12B -48.7(3) . . . . ?
B2B P2B C11B C12B -172.8(2) . . . . ?
N2B P2B C11B C14B -175.2(2) . . . . ?
C10B P2B C11B C14B 71.2(2) . . . . ?
B2B P2B C11B C14B -52.9(3) . . . . ?
N2B P2B C11B C13B -57.3(3) . . . . ?
C10B P2B C11B C13B -170.9(2) . . . . ?
B2B P2B C11B C13B 65.0(3) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_SN_R10C_0m
_database_code_depnum_ccdc_archive 'CCDC 1533430'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H36 B2 N2 P2'
_chemical_formula_weight         291.99
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_H-M   P2(1)
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.7712(4)
_cell_length_b                   21.3766(14)
_cell_length_c                   6.9819(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.0523(16)
_cell_angle_gamma                90
_cell_volume                     922.85(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4861
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      31.50

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_type              'Bruker APEX DUO'
_diffrn_source_power             50
_diffrn_source_current           0.6
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            10290
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         32.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5570
_reflns_number_gt                5188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.748
_reflns_Friedel_fraction_full    0.957

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.0481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         5570
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.98842(7) 0.83197(2) 0.65803(7) 0.01252(11) Uani 1 1 d . . . . .
P2 P 1.01531(7) 1.00547(2) 0.77314(7) 0.01242(11) Uani 1 1 d . . . . .
B1 B 1.2337(3) 0.83528(14) 0.9216(3) 0.0192(4) Uani 1 1 d . . . . .
H1AB H 1.1847 0.8357 1.0357 0.029 Uiso 1 1 calc R U . . .
H1BB H 1.3169 0.8733 0.9283 0.029 Uiso 1 1 calc R U . . .
H1CB H 1.3252 0.7985 0.9359 0.029 Uiso 1 1 calc R U . . .
B2 B 1.1321(3) 1.00255(13) 0.5645(3) 0.0174(4) Uani 1 1 d . . . . .
H2AB H 1.0176 0.9911 0.4288 0.026 Uiso 1 1 calc R U . . .
H2BB H 1.2481 0.9714 0.6049 0.026 Uiso 1 1 calc R U . . .
H2CB H 1.1902 1.0437 0.5533 0.026 Uiso 1 1 calc R U . . .
N1 N 0.8316(3) 0.89596(8) 0.6124(2) 0.0130(3) Uani 1 1 d . . . . .
N2 N 0.8730(3) 0.94078(8) 0.7713(3) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.6409(3) 0.90797(10) 0.4196(3) 0.0174(4) Uani 1 1 d . . . . .
H1A H 0.6564 0.9485 0.3616 0.026 Uiso 1 1 calc R U . . .
H1B H 0.5119 0.9086 0.4502 0.026 Uiso 1 1 calc R U . . .
H1C H 0.6262 0.8749 0.3175 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7853(3) 0.92672(10) 0.9258(3) 0.0176(4) Uani 1 1 d . . . . .
H2A H 0.8400 0.8861 0.9906 0.026 Uiso 1 1 calc R U . . .
H2B H 0.6271 0.9254 0.8565 0.026 Uiso 1 1 calc R U . . .
H2C H 0.8301 0.9593 1.0341 0.026 Uiso 1 1 calc R U . . .
C3 C 1.0728(3) 0.82826(12) 0.4436(3) 0.0201(4) Uani 1 1 d . . . . .
H3A H 1.1626 0.8647 0.4490 0.030 Uiso 1 1 calc R U . . .
H3B H 0.9450 0.8281 0.3100 0.030 Uiso 1 1 calc R U . . .
H3C H 1.1566 0.7900 0.4555 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8227(3) 0.76008(10) 0.6308(3) 0.0175(4) Uani 1 1 d . . . . .
C5 C 0.7084(4) 0.76490(11) 0.7795(4) 0.0265(5) Uani 1 1 d . . . . .
H5A H 0.6263 0.7265 0.7709 0.040 Uiso 1 1 calc R U . . .
H5B H 0.6096 0.8007 0.7393 0.040 Uiso 1 1 calc R U . . .
H5C H 0.8163 0.7706 0.9235 0.040 Uiso 1 1 calc R U . . .
C6 C 0.9797(4) 0.70445(12) 0.6965(4) 0.0248(5) Uani 1 1 d . . . . .
H6A H 1.0694 0.7051 0.6162 0.037 Uiso 1 1 calc R U . . .
H6B H 0.8974 0.6653 0.6686 0.037 Uiso 1 1 calc R U . . .
H6C H 1.0726 0.7074 0.8466 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6536(4) 0.74851(12) 0.4057(4) 0.0279(5) Uani 1 1 d . . . . .
H7A H 0.5829 0.7081 0.3994 0.042 Uiso 1 1 calc R U . . .
H7B H 0.7253 0.7482 0.3089 0.042 Uiso 1 1 calc R U . . .
H7C H 0.5450 0.7819 0.3656 0.042 Uiso 1 1 calc R U . . .
C8 C 1.2257(3) 1.01101(12) 1.0360(3) 0.0205(4) Uani 1 1 d . . . . .
H8A H 1.3066 0.9716 1.0726 0.031 Uiso 1 1 calc R U . . .
H8B H 1.1602 1.0191 1.1355 0.031 Uiso 1 1 calc R U . . .
H8C H 1.3242 1.0453 1.0421 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8455(3) 1.07638(10) 0.7437(3) 0.0167(4) Uani 1 1 d . . . . .
C10 C 0.6799(4) 1.08019(11) 0.5153(3) 0.0239(5) Uani 1 1 d . . . . .
H10A H 0.5968 1.1190 0.4942 0.036 Uiso 1 1 calc R U . . .
H10B H 0.5816 1.0443 0.4839 0.036 Uiso 1 1 calc R U . . .
H10C H 0.7555 1.0797 0.4218 0.036 Uiso 1 1 calc R U . . .
C11 C 0.9960(4) 1.13349(12) 0.7948(4) 0.0251(5) Uani 1 1 d . . . . .
H11A H 0.9092 1.1718 0.7583 0.038 Uiso 1 1 calc R U . . .
H11B H 1.0848 1.1313 0.7138 0.038 Uiso 1 1 calc R U . . .
H11C H 1.0901 1.1337 0.9450 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7259(4) 1.07688(11) 0.8896(4) 0.0214(4) Uani 1 1 d . . . . .
H12A H 0.6131 1.0447 0.8444 0.032 Uiso 1 1 calc R U . . .
H12B H 0.6596 1.1180 0.8836 0.032 Uiso 1 1 calc R U . . .
H12C H 0.8288 1.0683 1.0338 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6806(17) . ?
P1 C3 1.8092(17) . ?
P1 C4 1.866(2) . ?
P1 B1 1.913(2) . ?
P2 N2 1.6827(17) . ?
P2 C8 1.8112(19) . ?
P2 C9 1.863(2) . ?
P2 B2 1.9213(19) . ?
N1 N2 1.405(2) . ?
N1 C1 1.459(2) . ?
N2 C2 1.459(2) . ?
C4 C5 1.530(3) . ?
C4 C6 1.536(3) . ?
C4 C7 1.541(3) . ?
C9 C10 1.533(3) . ?
C9 C11 1.536(3) . ?
C9 C12 1.538(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C3 105.50(10) . . ?
N1 P1 C4 110.10(8) . . ?
C3 P1 C4 105.02(10) . . ?
N1 P1 B1 112.70(10) . . ?
C3 P1 B1 110.77(9) . . ?
C4 P1 B1 112.26(11) . . ?
N2 P2 C8 105.85(9) . . ?
N2 P2 C9 110.01(8) . . ?
C8 P2 C9 104.70(10) . . ?
N2 P2 B2 112.26(10) . . ?
C8 P2 B2 111.94(9) . . ?
C9 P2 B2 111.68(10) . . ?
N2 N1 C1 115.16(16) . . ?
N2 N1 P1 119.89(13) . . ?
C1 N1 P1 124.84(14) . . ?
N1 N2 C2 115.67(15) . . ?
N1 N2 P2 119.73(12) . . ?
C2 N2 P2 124.60(14) . . ?
C5 C4 C6 109.23(18) . . ?
C5 C4 C7 109.39(18) . . ?
C6 C4 C7 108.46(19) . . ?
C5 C4 P1 108.94(15) . . ?
C6 C4 P1 107.02(15) . . ?
C7 C4 P1 113.71(15) . . ?
C10 C9 C11 109.51(18) . . ?
C10 C9 C12 109.23(17) . . ?
C11 C9 C12 108.62(17) . . ?
C10 C9 P2 108.35(14) . . ?
C11 C9 P2 107.45(14) . . ?
C12 C9 P2 113.62(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 P1 N1 N2 -128.64(14) . . . . ?
C4 P1 N1 N2 118.54(15) . . . . ?
B1 P1 N1 N2 -7.64(17) . . . . ?
C3 P1 N1 C1 55.37(18) . . . . ?
C4 P1 N1 C1 -57.45(17) . . . . ?
B1 P1 N1 C1 176.37(15) . . . . ?
C1 N1 N2 C2 94.27(19) . . . . ?
P1 N1 N2 C2 -82.09(19) . . . . ?
C1 N1 N2 P2 -85.64(19) . . . . ?
P1 N1 N2 P2 97.99(14) . . . . ?
C8 P2 N2 N1 -129.43(15) . . . . ?
C9 P2 N2 N1 117.99(15) . . . . ?
B2 P2 N2 N1 -7.03(18) . . . . ?
C8 P2 N2 C2 50.66(18) . . . . ?
C9 P2 N2 C2 -61.92(17) . . . . ?
B2 P2 N2 C2 173.07(16) . . . . ?
N1 P1 C4 C5 -56.30(16) . . . . ?
C3 P1 C4 C5 -169.43(15) . . . . ?
B1 P1 C4 C5 70.12(17) . . . . ?
N1 P1 C4 C6 -174.29(14) . . . . ?
C3 P1 C4 C6 72.58(16) . . . . ?
B1 P1 C4 C6 -47.86(17) . . . . ?
N1 P1 C4 C7 65.97(17) . . . . ?
C3 P1 C4 C7 -47.16(18) . . . . ?
B1 P1 C4 C7 -167.60(15) . . . . ?
N2 P2 C9 C10 -74.00(15) . . . . ?
C8 P2 C9 C10 172.68(14) . . . . ?
B2 P2 C9 C10 51.35(17) . . . . ?
N2 P2 C9 C11 167.76(14) . . . . ?
C8 P2 C9 C11 54.44(16) . . . . ?
B2 P2 C9 C11 -66.89(17) . . . . ?
N2 P2 C9 C12 47.58(16) . . . . ?
C8 P2 C9 C12 -65.74(16) . . . . ?
B2 P2 C9 C12 172.93(14) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074
_shelxl_version_number           2014-3
####################################################################### 
# 
# 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_APR11
_database_code_depnum_ccdc_archive 'CCDC 1533432'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 B F24 N2 P2 Rh'
_chemical_formula_weight         1362.65
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_symmetry_space_group_name_H-M   P2(1)
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.92590(14)
_cell_length_b                   12.42237(13)
_cell_length_c                   18.1785(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.0548(12)
_cell_angle_gamma                90
_cell_volume                     2790.56(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57664
_cell_measurement_theta_min      2.3950
_cell_measurement_theta_max      35.5100

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.37f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_diffrn_source_power             50
_diffrn_source_current           24
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            84093
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.015
_diffrn_reflns_theta_max         35.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23935
_reflns_number_gt                23454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_structure_solution    Sir2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+0.3360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 10822 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.022(2)
_refine_ls_number_reflns         23935
_refine_ls_number_parameters     819
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
B1A B 0.62833(10) 0.67683(10) 0.73419(7) 0.00923(19) Uani 1 1 d . . . . .
C1 C 0.10393(12) 0.37880(12) 0.68347(9) 0.0199(2) Uani 1 1 d . . . . .
H1 H 0.1683 0.3479 0.6777 0.024 Uiso 1 1 calc R U . . .
C2 C 0.11167(13) 0.42336(12) 0.75519(10) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.1796 0.4170 0.7935 0.025 Uiso 1 1 calc R U . . .
C3 C 0.02225(14) 0.48131(13) 0.77848(10) 0.0234(3) Uani 1 1 d . . . . .
H3A H -0.0255 0.5184 0.7329 0.028 Uiso 1 1 calc R U . . .
H3B H 0.0552 0.5368 0.8173 0.028 Uiso 1 1 calc R U . . .
C4 C -0.04681(13) 0.40512(13) 0.81185(9) 0.0227(3) Uani 1 1 d . . . . .
H4B H -0.0092 0.3939 0.8672 0.027 Uiso 1 1 calc R U . . .
H4C H -0.1167 0.4409 0.8080 0.027 Uiso 1 1 calc R U . . .
C5 C -0.06958(11) 0.29692(12) 0.77326(9) 0.0183(2) Uani 1 1 d . . . . .
H5 H -0.0682 0.2365 0.8055 0.022 Uiso 1 1 calc R U . . .
C6 C -0.09211(11) 0.27733(12) 0.69588(9) 0.0182(2) Uani 1 1 d . . . . .
H6 H -0.1033 0.2044 0.6799 0.022 Uiso 1 1 calc R U . . .
C7 C -0.10097(12) 0.36036(12) 0.63350(9) 0.0197(2) Uani 1 1 d . . . . .
H7A H -0.1222 0.4304 0.6507 0.024 Uiso 1 1 calc R U . . .
H7B H -0.1583 0.3383 0.5866 0.024 Uiso 1 1 calc R U . . .
C8 C 0.00607(13) 0.37366(13) 0.61411(9) 0.0221(3) Uani 1 1 d . . . . .
H8A H 0.0146 0.3125 0.5814 0.027 Uiso 1 1 calc R U . . .
H8B H 0.0026 0.4404 0.5837 0.027 Uiso 1 1 calc R U . . .
C9 C 0.38145(10) 0.02348(12) 0.79089(8) 0.0181(2) Uani 1 1 d . . . . .
H9c H 0.4033 -0.0461 0.8175 0.022 Uiso 1 1 calc R U . . .
H9B H 0.4435 0.0738 0.8058 0.022 Uiso 1 1 calc R U . . .
C10 C 0.34261(11) 0.00836(12) 0.70465(9) 0.0188(2) Uani 1 1 d . . . . .
C11 C 0.22028(11) 0.01101(12) 0.68168(8) 0.0174(2) Uani 1 1 d . . . . .
H11C H 0.1916 0.0778 0.6533 0.021 Uiso 1 1 calc R U . . .
H11B H 0.1886 -0.0520 0.6496 0.021 Uiso 1 1 calc R U . . .
C12 C 0.40394(13) 0.00078(15) 0.65780(11) 0.0269(3) Uani 1 1 d . . . . .
H12B H 0.4805 0.0048 0.6779 0.032 Uiso 1 1 calc R U . . .
H12C H 0.3713 -0.0087 0.6041 0.032 Uiso 1 1 calc R U . . .
C13 C 0.35719(12) 0.26751(13) 0.75500(11) 0.0244(3) Uani 1 1 d . . . . .
H14A H 0.3393 0.2381 0.7027 0.037 Uiso 1 1 calc R U . . .
H14B H 0.4326 0.2506 0.7826 0.037 Uiso 1 1 calc R U . . .
H14C H 0.3473 0.3458 0.7524 0.037 Uiso 1 1 calc R U . . .
C14 C 0.33337(10) 0.24548(17) 0.90849(8) 0.0237(3) Uani 1 1 d . . . . .
C15 C 0.25846(14) 0.21369(17) 0.95630(9) 0.0305(4) Uani 1 1 d . . . . .
H38A H 0.2891 0.2393 1.0092 0.046 Uiso 1 1 calc R U . . .
H38B H 0.2513 0.1352 0.9564 0.046 Uiso 1 1 calc R U . . .
H38C H 0.1871 0.2462 0.9339 0.046 Uiso 1 1 calc R U . . .
C16 C 0.07896(12) 0.00377(13) 0.85861(8) 0.0198(2) Uani 1 1 d . . . . .
H16A H 0.1508 0.0141 0.8953 0.030 Uiso 1 1 calc R U . . .
H16B H 0.0622 -0.0733 0.8533 0.030 Uiso 1 1 calc R U . . .
H16C H 0.0247 0.0408 0.8773 0.030 Uiso 1 1 calc R U . . .
C17 C 0.44121(14) 0.1859(2) 0.94090(12) 0.0391(5) Uani 1 1 d . . . . .
H36A H 0.4279 0.1081 0.9398 0.059 Uiso 1 1 calc R U . . .
H36B H 0.4754 0.2090 0.9940 0.059 Uiso 1 1 calc R U . . .
H36C H 0.4892 0.2025 0.9095 0.059 Uiso 1 1 calc R U . . .
C18 C -0.02853(10) -0.02247(11) 0.69592(7) 0.0143(2) Uani 1 1 d . . . . .
C19 C -0.04987(12) 0.01826(13) 0.61301(8) 0.0199(2) Uani 1 1 d . . . . .
H18A H -0.1146 -0.0170 0.5798 0.030 Uiso 1 1 calc R U . . .
H18B H 0.0125 0.0014 0.5947 0.030 Uiso 1 1 calc R U . . .
H18C H -0.0611 0.0963 0.6117 0.030 Uiso 1 1 calc R U . . .
C20 C 0.00306(12) -0.14198(12) 0.69955(10) 0.0220(3) Uani 1 1 d . . . . .
H19B H 0.0672 -0.1507 0.6818 0.033 Uiso 1 1 calc R U . . .
H19C H -0.0570 -0.1838 0.6664 0.033 Uiso 1 1 calc R U . . .
H19D H 0.0191 -0.1676 0.7527 0.033 Uiso 1 1 calc R U . . .
C21 C -0.13215(11) -0.01233(12) 0.72091(8) 0.0188(2) Uani 1 1 d . . . . .
H21D H -0.1930 -0.0448 0.6817 0.028 Uiso 1 1 calc R U . . .
H21B H -0.1475 0.0639 0.7269 0.028 Uiso 1 1 calc R U . . .
H21C H -0.1219 -0.0496 0.7700 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35254(19) 0.36749(18) 0.91606(14) 0.0408(5) Uani 1 1 d . . . . .
H22A H 0.3953 0.3901 0.8823 0.061 Uiso 1 1 calc R U . . .
H22B H 0.3917 0.3852 0.9695 0.061 Uiso 1 1 calc R U . . .
H22C H 0.2828 0.4050 0.9012 0.061 Uiso 1 1 calc R U . . .
C1A C 0.71058(8) 0.74763(12) 0.80376(6) 0.00962(15) Uani 1 1 d . . . . .
C2A C 0.68736(10) 0.85209(10) 0.82362(7) 0.01137(18) Uani 1 1 d . . . . .
H2A H 0.6199 0.8838 0.7971 0.014 Uiso 1 1 calc R U . . .
C3A C 0.76107(10) 0.91071(10) 0.88157(7) 0.01235(18) Uani 1 1 d . . . . .
C4A C 0.85954(10) 0.86656(10) 0.92364(7) 0.01273(19) Uani 1 1 d . . . . .
H4A H 0.9086 0.9060 0.9638 0.015 Uiso 1 1 calc R U . . .
C5A C 0.81242(9) 0.70671(10) 0.84498(6) 0.01092(17) Uani 1 1 d . . . . .
H5A H 0.8335 0.6380 0.8314 0.013 Uiso 1 1 calc R U . . .
C6A C 0.73766(9) 1.02322(10) 0.89980(6) 0.0175(2) Uani 1 1 d D . . . .
C7A C 0.98721(10) 0.71012(11) 0.95103(7) 0.0147(2) Uani 1 1 d . . . . .
C8A C 0.64417(9) 0.54821(9) 0.75482(6) 0.00955(17) Uani 1 1 d . . . . .
C9A C 0.66403(9) 0.51485(9) 0.83181(6) 0.01039(17) Uani 1 1 d . . . . .
H9A H 0.6718 0.5681 0.8706 0.012 Uiso 1 1 calc R U . . .
C10A C 0.67264(10) 0.40723(10) 0.85315(7) 0.01099(18) Uani 1 1 d . . . . .
C11A C 0.65806(10) 0.32614(10) 0.79861(7) 0.01221(19) Uani 1 1 d . . . . .
H11A H 0.6641 0.2524 0.8132 0.015 Uiso 1 1 calc R U . . .
C12A C 0.63429(9) 0.35658(10) 0.72171(7) 0.01114(18) Uani 1 1 d . . . . .
C13A C 0.62818(9) 0.46496(10) 0.70029(6) 0.01098(18) Uani 1 1 d . . . . .
H13A H 0.6128 0.4829 0.6474 0.013 Uiso 1 1 calc R U . . .
C14A C 0.70186(12) 0.38179(11) 0.93739(7) 0.0158(2) Uani 1 1 d . . . . .
C15A C 0.61092(11) 0.27057(10) 0.66112(7) 0.0148(2) Uani 1 1 d . . . . .
C16A C 0.65680(9) 0.71351(9) 0.65569(6) 0.00962(17) Uani 1 1 d . . . . .
C17A C 0.73387(9) 0.66250(10) 0.62708(7) 0.01155(18) Uani 1 1 d . . . . .
H17A H 0.7690 0.5995 0.6520 0.014 Uiso 1 1 calc R U . . .
C18A C 0.76044(10) 0.70176(11) 0.56284(7) 0.01298(19) Uani 1 1 d . . . . .
C19A C 0.71232(11) 0.79388(10) 0.52482(7) 0.0138(2) Uani 1 1 d . . . . .
H19A H 0.7302 0.8200 0.4810 0.017 Uiso 1 1 calc R U . . .
C20A C 0.63701(10) 0.84669(10) 0.55298(7) 0.01162(18) Uani 1 1 d . . . . .
C21A C 0.61038(10) 0.80744(10) 0.61676(7) 0.01107(18) Uani 1 1 d . . . . .
H21A H 0.5588 0.8456 0.6347 0.013 Uiso 1 1 calc R U . . .
C22A C 0.84302(12) 0.64246(12) 0.53513(8) 0.0185(2) Uani 1 1 d . . . . .
C23A C 0.58585(11) 0.94931(11) 0.51639(7) 0.0159(2) Uani 1 1 d . . . . .
C24A C 0.49982(9) 0.69637(9) 0.72627(6) 0.00987(17) Uani 1 1 d . . . . .
C25A C 0.46263(9) 0.70824(11) 0.79089(7) 0.01218(18) Uani 1 1 d . . . . .
H25A H 0.5140 0.7163 0.8401 0.015 Uiso 1 1 calc R U . . .
C26A C 0.35250(10) 0.70863(11) 0.78535(7) 0.0145(2) Uani 1 1 d . . . . .
C27A C 0.27458(10) 0.69802(12) 0.71459(7) 0.0151(2) Uani 1 1 d . . . . .
H27A H 0.1997 0.6977 0.7107 0.018 Uiso 1 1 calc R U . . .
C28A C 0.30971(9) 0.68786(11) 0.64951(7) 0.01281(19) Uani 1 1 d . . . . .
C29A C 0.41886(9) 0.68639(10) 0.65503(6) 0.01149(18) Uani 1 1 d . . . . .
H29A H 0.4399 0.6784 0.6094 0.014 Uiso 1 1 calc R U . . .
C30A C 0.31849(8) 0.71758(10) 0.85678(7) 0.0222(3) Uani 1 1 d D . . . .
C34A C 0.88389(9) 0.76319(9) 0.90518(6) 0.01119(19) Uani 1 1 d . . . . .
C35A C 0.22445(11) 0.67564(13) 0.57337(7) 0.0191(2) Uani 1 1 d . . . . .
F1A F 0.6327(2) 1.0510(6) 0.8754(3) 0.0436(13) Uani 0.5 1 d D U P A 1
F2A F 0.7717(3) 1.0416(4) 0.97611(10) 0.0251(6) Uani 0.5 1 d D U P A 1
F3A F 0.7941(5) 1.0954(5) 0.8719(3) 0.0280(10) Uani 0.5 1 d D U P A 1
F1A' F 0.6437(2) 1.0590(5) 0.8517(2) 0.0428(12) Uani 0.5 1 d D U P A 2
F2A' F 0.8099(5) 1.0948(6) 0.8889(4) 0.0327(12) Uani 0.5 1 d D U P A 2
F3A' F 0.7351(5) 1.0395(5) 0.97231(14) 0.0601(15) Uani 0.5 1 d D U P A 2
F4A F 1.02330(8) 0.74860(12) 1.02248(5) 0.0325(2) Uani 1 1 d . . . . .
F5A F 1.06656(8) 0.72188(11) 0.91884(6) 0.0329(3) Uani 1 1 d . . . . .
F6A F 0.97475(9) 0.60370(9) 0.95824(8) 0.0337(3) Uani 1 1 d . . . . .
F7A F 0.63615(11) 0.43098(10) 0.97164(6) 0.0340(3) Uani 1 1 d . . . . .
F8A F 0.80252(10) 0.41597(10) 0.97445(6) 0.0321(3) Uani 1 1 d . . . . .
F9A F 0.69922(9) 0.27673(7) 0.95195(5) 0.02262(18) Uani 1 1 d . . . . .
F10A F 0.64782(10) 0.17359(7) 0.69020(6) 0.0275(2) Uani 1 1 d . . . . .
F11A F 0.65533(9) 0.29089(8) 0.60487(5) 0.02397(18) Uani 1 1 d . . . . .
F12A F 0.50409(7) 0.25888(8) 0.62697(5) 0.0239(2) Uani 1 1 d . . . . .
F13A F 0.93588(8) 0.62743(9) 0.59206(7) 0.0262(2) Uani 1 1 d . . . . .
F14A F 0.80925(9) 0.54384(8) 0.50833(6) 0.02347(18) Uani 1 1 d . . . . .
F15A F 0.86878(11) 0.69361(10) 0.47825(7) 0.0373(3) Uani 1 1 d . . . . .
F16A F 0.60641(9) 0.97025(8) 0.44967(5) 0.02267(18) Uani 1 1 d . . . . .
F17A F 0.47774(8) 0.94796(9) 0.50090(6) 0.02453(19) Uani 1 1 d . . . . .
F18A F 0.62041(10) 1.03433(8) 0.56239(6) 0.0291(2) Uani 1 1 d . . . . .
F19A F 0.21515(14) 0.7505(3) 0.8428(2) 0.0289(7) Uani 0.5 1 d D U P B 1
F20A F 0.3757(4) 0.7953(4) 0.9027(4) 0.0217(7) Uani 0.5 1 d D U P B 1
F21A F 0.3350(5) 0.6279(5) 0.9002(5) 0.0257(8) Uani 0.5 1 d D U P B 1
F19' F 0.21081(13) 0.7050(4) 0.8428(3) 0.0496(13) Uani 0.5 1 d D U P B 2
F20' F 0.3545(5) 0.8064(4) 0.8989(5) 0.0359(15) Uani 0.5 1 d D U P B 2
F21' F 0.3593(5) 0.6340(5) 0.9035(5) 0.0350(13) Uani 0.5 1 d D U P B 2
F22A F 0.26320(7) 0.68324(10) 0.51327(5) 0.02383(19) Uani 1 1 d . . . . .
F23A F 0.14615(8) 0.75040(14) 0.56343(6) 0.0384(3) Uani 1 1 d . . . . .
F24A F 0.17364(10) 0.58029(12) 0.56714(7) 0.0388(3) Uani 1 1 d . . . . .
N1 N 0.28641(8) 0.06875(10) 0.80944(7) 0.01447(18) Uani 1 1 d . . . . .
N2 N 0.19811(8) 0.00752(9) 0.75745(6) 0.01317(17) Uani 1 1 d . . . . .
P1 P 0.26810(3) 0.20788(3) 0.80578(2) 0.01407(6) Uani 1 1 d . . . . .
P2 P 0.07751(3) 0.05868(3) 0.76573(2) 0.01095(5) Uani 1 1 d . . . . .
Rh1 Rh 0.08861(2) 0.24227(2) 0.75816(2) 0.01265(2) 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
B1A C16A 1.6393(16) . ?
B1A C8A 1.6403(18) . ?
B1A C24A 1.6427(17) . ?
B1A C1A 1.6476(18) . ?
C1 C2 1.393(2) . ?
C1 C8 1.503(2) . ?
C1 Rh1 2.2173(14) . ?
C2 C3 1.523(2) . ?
C2 Rh1 2.2719(15) . ?
C3 C4 1.542(2) . ?
C4 C5 1.505(2) . ?
C5 C6 1.372(2) . ?
C5 Rh1 2.2465(13) . ?
C6 C7 1.512(2) . ?
C6 Rh1 2.3189(13) . ?
C7 C8 1.534(2) . ?
C9 N1 1.4772(17) . ?
C9 C10 1.511(2) . ?
C10 C12 1.326(2) . ?
C10 C11 1.5127(19) . ?
C11 N2 1.4877(17) . ?
C13 P1 1.8305(15) . ?
C14 C15 1.530(2) . ?
C14 C17 1.535(2) . ?
C14 C22 1.535(3) . ?
C14 P1 1.8688(14) . ?
C16 P2 1.8161(13) . ?
C18 C20 1.536(2) . ?
C18 C19 1.5362(19) . ?
C18 C21 1.5403(19) . ?
C18 P2 1.8669(13) . ?
C1A C2A 1.4027(18) . ?
C1A C5A 1.4050(16) . ?
C2A C3A 1.3996(17) . ?
C3A C4A 1.3910(17) . ?
C3A C6A 1.4879(17) . ?
C4A C34A 1.3866(16) . ?
C5A C34A 1.3965(16) . ?
C6A F1A 1.3428(13) . ?
C6A F3A' 1.3435(14) . ?
C6A F3A 1.3455(13) . ?
C6A F2A' 1.3457(14) . ?
C6A F2A 1.3463(13) . ?
C6A F1A' 1.3473(13) . ?
C7A F5A 1.3296(16) . ?
C7A F4A 1.3332(16) . ?
C7A F6A 1.3428(17) . ?
C7A C34A 1.5033(17) . ?
C8A C13A 1.4052(16) . ?
C8A C9A 1.4090(15) . ?
C9A C10A 1.3874(17) . ?
C10A C11A 1.3869(17) . ?
C10A C14A 1.4994(17) . ?
C11A C12A 1.3928(17) . ?
C12A C13A 1.3972(17) . ?
C12A C15A 1.5003(17) . ?
C14A F9A 1.3341(16) . ?
C14A F7A 1.3389(17) . ?
C14A F8A 1.3465(18) . ?
C15A F11A 1.3354(16) . ?
C15A F10A 1.3455(16) . ?
C15A F12A 1.3456(16) . ?
C16A C17A 1.4030(16) . ?
C16A C21A 1.4047(16) . ?
C17A C18A 1.3982(16) . ?
C18A C19A 1.3864(18) . ?
C18A C22A 1.5003(18) . ?
C19A C20A 1.3900(17) . ?
C20A C21A 1.3909(16) . ?
C20A C23A 1.4990(18) . ?
C22A F15A 1.3363(16) . ?
C22A F14A 1.3431(18) . ?
C22A F13A 1.3483(18) . ?
C23A F18A 1.3398(17) . ?
C23A F16A 1.3411(15) . ?
C23A F17A 1.3422(17) . ?
C24A C25A 1.4014(15) . ?
C24A C29A 1.4116(16) . ?
C25A C26A 1.3973(17) . ?
C26A C27A 1.3879(17) . ?
C26A C30A 1.4922(17) . ?
C27A C28A 1.3917(17) . ?
C28A C29A 1.3849(16) . ?
C28A C35A 1.5029(17) . ?
C30A F21A 1.3451(13) . ?
C30A F20' 1.3460(14) . ?
C30A F21' 1.3466(14) . ?
C30A F20A 1.3466(13) . ?
C30A F19A 1.3480(13) . ?
C30A F19' 1.3486(13) . ?
C35A F22A 1.3322(16) . ?
C35A F24A 1.343(2) . ?
C35A F23A 1.3461(19) . ?
N1 N2 1.4635(15) . ?
N1 P1 1.7430(13) . ?
N2 P2 1.7304(11) . ?
P1 Rh1 2.2664(3) . ?
P2 Rh1 2.2918(4) . ?

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
C16A B1A C8A 115.15(9) . . ?
C16A B1A C24A 111.22(9) . . ?
C8A B1A C24A 102.66(9) . . ?
C16A B1A C1A 105.12(9) . . ?
C8A B1A C1A 109.59(9) . . ?
C24A B1A C1A 113.37(9) . . ?
C2 C1 C8 127.88(13) . . ?
C2 C1 Rh1 74.08(9) . . ?
C8 C1 Rh1 106.08(10) . . ?
C1 C2 C3 126.58(15) . . ?
C1 C2 Rh1 69.80(8) . . ?
C3 C2 Rh1 110.23(10) . . ?
C2 C3 C4 113.15(13) . . ?
C5 C4 C3 114.94(12) . . ?
C6 C5 C4 126.16(13) . . ?
C6 C5 Rh1 75.42(8) . . ?
C4 C5 Rh1 105.44(9) . . ?
C5 C6 C7 126.48(14) . . ?
C5 C6 Rh1 69.65(8) . . ?
C7 C6 Rh1 109.76(9) . . ?
C6 C7 C8 111.77(12) . . ?
C1 C8 C7 113.94(12) . . ?
N1 C9 C10 103.81(10) . . ?
C12 C10 C9 126.57(14) . . ?
C12 C10 C11 126.69(14) . . ?
C9 C10 C11 106.62(11) . . ?
N2 C11 C10 102.32(11) . . ?
C15 C14 C17 108.19(17) . . ?
C15 C14 C22 108.43(15) . . ?
C17 C14 C22 109.71(16) . . ?
C15 C14 P1 109.11(10) . . ?
C17 C14 P1 110.85(11) . . ?
C22 C14 P1 110.48(14) . . ?
C20 C18 C19 109.23(12) . . ?
C20 C18 C21 108.04(12) . . ?
C19 C18 C21 109.93(11) . . ?
C20 C18 P2 111.08(9) . . ?
C19 C18 P2 111.95(9) . . ?
C21 C18 P2 106.50(9) . . ?
C2A C1A C5A 115.79(11) . . ?
C2A C1A B1A 123.56(10) . . ?
C5A C1A B1A 120.59(11) . . ?
C3A C2A C1A 121.68(11) . . ?
C4A C3A C2A 121.32(11) . . ?
C4A C3A C6A 117.45(11) . . ?
C2A C3A C6A 121.23(11) . . ?
C34A C4A C3A 117.91(11) . . ?
C34A C5A C1A 122.49(11) . . ?
F1A C6A F3A 108.2(4) . . ?
F3A' C6A F2A' 105.2(4) . . ?
F1A C6A F2A 106.8(3) . . ?
F3A C6A F2A 103.0(3) . . ?
F3A' C6A F1A' 108.1(3) . . ?
F2A' C6A F1A' 102.7(4) . . ?
F1A C6A C3A 114.8(3) . . ?
F3A' C6A C3A 115.2(3) . . ?
F3A C6A C3A 111.9(3) . . ?
F2A' C6A C3A 113.1(4) . . ?
F2A C6A C3A 111.3(2) . . ?
F1A' C6A C3A 111.7(3) . . ?
F5A C7A F4A 107.14(12) . . ?
F5A C7A F6A 106.33(13) . . ?
F4A C7A F6A 106.00(13) . . ?
F5A C7A C34A 112.48(11) . . ?
F4A C7A C34A 112.52(11) . . ?
F6A C7A C34A 111.92(11) . . ?
C13A C8A C9A 115.50(10) . . ?
C13A C8A B1A 124.95(10) . . ?
C9A C8A B1A 119.19(10) . . ?
C10A C9A C8A 122.50(11) . . ?
C11A C10A C9A 121.14(11) . . ?
C11A C10A C14A 121.18(11) . . ?
C9A C10A C14A 117.66(11) . . ?
C10A C11A C12A 117.64(11) . . ?
C11A C12A C13A 121.27(11) . . ?
C11A C12A C15A 118.76(11) . . ?
C13A C12A C15A 119.93(11) . . ?
C12A C13A C8A 121.87(10) . . ?
F9A C14A F7A 107.31(11) . . ?
F9A C14A F8A 106.64(12) . . ?
F7A C14A F8A 105.96(12) . . ?
F9A C14A C10A 113.29(11) . . ?
F7A C14A C10A 112.00(11) . . ?
F8A C14A C10A 111.20(11) . . ?
F11A C15A F10A 106.72(11) . . ?
F11A C15A F12A 106.29(11) . . ?
F10A C15A F12A 106.39(11) . . ?
F11A C15A C12A 112.85(11) . . ?
F10A C15A C12A 112.17(10) . . ?
F12A C15A C12A 111.96(11) . . ?
C17A C16A C21A 115.67(10) . . ?
C17A C16A B1A 124.21(10) . . ?
C21A C16A B1A 119.85(10) . . ?
C18A C17A C16A 121.81(11) . . ?
C19A C18A C17A 121.34(11) . . ?
C19A C18A C22A 119.82(11) . . ?
C17A C18A C22A 118.84(11) . . ?
C18A C19A C20A 117.80(11) . . ?
C19A C20A C21A 120.85(11) . . ?
C19A C20A C23A 120.23(11) . . ?
C21A C20A C23A 118.89(11) . . ?
C20A C21A C16A 122.52(11) . . ?
F15A C22A F14A 106.34(12) . . ?
F15A C22A F13A 106.97(13) . . ?
F14A C22A F13A 105.88(12) . . ?
F15A C22A C18A 112.93(12) . . ?
F14A C22A C18A 112.46(12) . . ?
F13A C22A C18A 111.79(11) . . ?
F18A C23A F16A 107.06(11) . . ?
F18A C23A F17A 106.07(12) . . ?
F16A C23A F17A 106.44(11) . . ?
F18A C23A C20A 111.74(11) . . ?
F16A C23A C20A 112.80(11) . . ?
F17A C23A C20A 112.28(11) . . ?
C25A C24A C29A 115.72(10) . . ?
C25A C24A B1A 121.92(10) . . ?
C29A C24A B1A 121.73(9) . . ?
C26A C25A C24A 122.19(11) . . ?
C27A C26A C25A 120.89(11) . . ?
C27A C26A C30A 119.65(11) . . ?
C25A C26A C30A 119.44(10) . . ?
C26A C27A C28A 117.87(11) . . ?
C29A C28A C27A 121.27(11) . . ?
C29A C28A C35A 121.45(10) . . ?
C27A C28A C35A 117.26(11) . . ?
C28A C29A C24A 122.05(10) . . ?
F20' C30A F21' 105.5(6) . . ?
F21A C30A F20A 105.5(5) . . ?
F21A C30A F19A 109.8(3) . . ?
F20A C30A F19A 103.4(3) . . ?
F20' C30A F19' 111.6(4) . . ?
F21' C30A F19' 102.8(4) . . ?
F21A C30A C26A 114.3(4) . . ?
F20' C30A C26A 114.5(4) . . ?
F21' C30A C26A 109.3(4) . . ?
F20A C30A C26A 110.1(4) . . ?
F19A C30A C26A 112.80(19) . . ?
F19' C30A C26A 112.3(2) . . ?
C4A C34A C5A 120.66(11) . . ?
C4A C34A C7A 119.98(11) . . ?
C5A C34A C7A 119.35(11) . . ?
F22A C35A F24A 106.59(12) . . ?
F22A C35A F23A 106.84(12) . . ?
F24A C35A F23A 105.51(13) . . ?
F22A C35A C28A 113.43(11) . . ?
F24A C35A C28A 112.03(13) . . ?
F23A C35A C28A 111.92(12) . . ?
N2 N1 C9 101.42(10) . . ?
N2 N1 P1 114.79(8) . . ?
C9 N1 P1 118.78(9) . . ?
N1 N2 C11 104.91(10) . . ?
N1 N2 P2 107.74(8) . . ?
C11 N2 P2 119.53(9) . . ?
N1 P1 C13 108.79(6) . . ?
N1 P1 C14 101.14(8) . . ?
C13 P1 C14 103.67(8) . . ?
N1 P1 Rh1 108.29(4) . . ?
C13 P1 Rh1 117.13(6) . . ?
C14 P1 Rh1 116.50(5) . . ?
N2 P2 C16 100.31(6) . . ?
N2 P2 C18 104.07(6) . . ?
C16 P2 C18 103.56(6) . . ?
N2 P2 Rh1 106.65(4) . . ?
C16 P2 Rh1 116.48(5) . . ?
C18 P2 Rh1 122.89(4) . . ?
C1 Rh1 C5 95.26(5) . . ?
C1 Rh1 P1 96.48(4) . . ?
C5 Rh1 P1 151.25(4) . . ?
C1 Rh1 C2 36.12(6) . . ?
C5 Rh1 C2 80.45(6) . . ?
P1 Rh1 C2 93.96(4) . . ?
C1 Rh1 P2 144.72(4) . . ?
C5 Rh1 P2 102.60(4) . . ?
P1 Rh1 P2 82.215(12) . . ?
C2 Rh1 P2 176.12(5) . . ?
C1 Rh1 C6 79.37(5) . . ?
C5 Rh1 C6 34.93(5) . . ?
P1 Rh1 C6 173.57(4) . . ?
C2 Rh1 C6 85.58(6) . . ?
P2 Rh1 C6 98.30(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -2.5(3) . . . . ?
Rh1 C1 C2 C3 -100.71(15) . . . . ?
C8 C1 C2 Rh1 98.21(15) . . . . ?
C1 C2 C3 C4 89.9(2) . . . . ?
Rh1 C2 C3 C4 10.56(17) . . . . ?
C2 C3 C4 C5 -38.0(2) . . . . ?
C3 C4 C5 C6 -38.9(2) . . . . ?
C3 C4 C5 Rh1 44.12(15) . . . . ?
C4 C5 C6 C7 -1.4(2) . . . . ?
Rh1 C5 C6 C7 -100.03(14) . . . . ?
C4 C5 C6 Rh1 98.66(14) . . . . ?
C5 C6 C7 C8 94.73(17) . . . . ?
Rh1 C6 C7 C8 15.91(15) . . . . ?
C2 C1 C8 C7 -33.8(2) . . . . ?
Rh1 C1 C8 C7 48.31(14) . . . . ?
C6 C7 C8 C1 -43.99(18) . . . . ?
N1 C9 C10 C12 158.41(16) . . . . ?
N1 C9 C10 C11 -17.91(15) . . . . ?
C12 C10 C11 N2 173.87(16) . . . . ?
C9 C10 C11 N2 -9.82(15) . . . . ?
C16A B1A C1A C2A 85.89(12) . . . . ?
C8A B1A C1A C2A -149.82(10) . . . . ?
C24A B1A C1A C2A -35.79(15) . . . . ?
C16A B1A C1A C5A -91.22(12) . . . . ?
C8A B1A C1A C5A 33.08(13) . . . . ?
C24A B1A C1A C5A 147.10(10) . . . . ?
C5A C1A C2A C3A -0.72(16) . . . . ?
B1A C1A C2A C3A -177.95(11) . . . . ?
C1A C2A C3A C4A -1.92(18) . . . . ?
C1A C2A C3A C6A 177.26(10) . . . . ?
C2A C3A C4A C34A 1.55(18) . . . . ?
C6A C3A C4A C34A -177.66(10) . . . . ?
C2A C1A C5A C34A 3.77(16) . . . . ?
B1A C1A C5A C34A -178.91(10) . . . . ?
C4A C3A C6A F1A -161.1(3) . . . . ?
C2A C3A C6A F1A 19.6(3) . . . . ?
C4A C3A C6A F3A' -60.6(3) . . . . ?
C2A C3A C6A F3A' 120.2(3) . . . . ?
C4A C3A C6A F3A 75.0(3) . . . . ?
C2A C3A C6A F3A -104.2(3) . . . . ?
C4A C3A C6A F2A' 60.4(3) . . . . ?
C2A C3A C6A F2A' -118.8(3) . . . . ?
C4A C3A C6A F2A -39.6(2) . . . . ?
C2A C3A C6A F2A 141.2(2) . . . . ?
C4A C3A C6A F1A' 175.7(3) . . . . ?
C2A C3A C6A F1A' -3.5(3) . . . . ?
C16A B1A C8A C13A -32.05(16) . . . . ?
C24A B1A C8A C13A 88.97(12) . . . . ?
C1A B1A C8A C13A -150.27(10) . . . . ?
C16A B1A C8A C9A 155.14(10) . . . . ?
C24A B1A C8A C9A -83.85(12) . . . . ?
C1A B1A C8A C9A 36.92(13) . . . . ?
C13A C8A C9A C10A 3.06(17) . . . . ?
B1A C8A C9A C10A 176.54(11) . . . . ?
C8A C9A C10A C11A -2.36(19) . . . . ?
C8A C9A C10A C14A 175.66(11) . . . . ?
C9A C10A C11A C12A -0.11(18) . . . . ?
C14A C10A C11A C12A -178.06(12) . . . . ?
C10A C11A C12A C13A 1.68(18) . . . . ?
C10A C11A C12A C15A -176.02(11) . . . . ?
C11A C12A C13A C8A -0.86(18) . . . . ?
C15A C12A C13A C8A 176.81(11) . . . . ?
C9A C8A C13A C12A -1.47(17) . . . . ?
B1A C8A C13A C12A -174.52(11) . . . . ?
C11A C10A C14A F9A -7.35(18) . . . . ?
C9A C10A C14A F9A 174.63(12) . . . . ?
C11A C10A C14A F7A -128.91(14) . . . . ?
C9A C10A C14A F7A 53.07(17) . . . . ?
C11A C10A C14A F8A 112.74(14) . . . . ?
C9A C10A C14A F8A -65.28(16) . . . . ?
C11A C12A C15A F11A -139.62(12) . . . . ?
C13A C12A C15A F11A 42.65(16) . . . . ?
C11A C12A C15A F10A -19.03(17) . . . . ?
C13A C12A C15A F10A 163.24(12) . . . . ?
C11A C12A C15A F12A 100.50(14) . . . . ?
C13A C12A C15A F12A -77.23(15) . . . . ?
C8A B1A C16A C17A -29.94(16) . . . . ?
C24A B1A C16A C17A -146.17(11) . . . . ?
C1A B1A C16A C17A 90.76(13) . . . . ?
C8A B1A C16A C21A 156.32(11) . . . . ?
C24A B1A C16A C21A 40.09(14) . . . . ?
C1A B1A C16A C21A -82.98(12) . . . . ?
C21A C16A C17A C18A -1.42(17) . . . . ?
B1A C16A C17A C18A -175.40(11) . . . . ?
C16A C17A C18A C19A 0.63(19) . . . . ?
C16A C17A C18A C22A -179.53(12) . . . . ?
C17A C18A C19A C20A 0.43(19) . . . . ?
C22A C18A C19A C20A -179.42(12) . . . . ?
C18A C19A C20A C21A -0.61(19) . . . . ?
C18A C19A C20A C23A 177.35(12) . . . . ?
C19A C20A C21A C16A -0.26(19) . . . . ?
C23A C20A C21A C16A -178.24(11) . . . . ?
C17A C16A C21A C20A 1.25(18) . . . . ?
B1A C16A C21A C20A 175.51(11) . . . . ?
C19A C18A C22A F15A 5.9(2) . . . . ?
C17A C18A C22A F15A -173.92(13) . . . . ?
C19A C18A C22A F14A -114.43(14) . . . . ?
C17A C18A C22A F14A 65.72(16) . . . . ?
C19A C18A C22A F13A 126.62(13) . . . . ?
C17A C18A C22A F13A -53.23(17) . . . . ?
C19A C20A C23A F18A -109.97(14) . . . . ?
C21A C20A C23A F18A 68.03(16) . . . . ?
C19A C20A C23A F16A 10.72(17) . . . . ?
C21A C20A C23A F16A -171.28(12) . . . . ?
C19A C20A C23A F17A 130.99(13) . . . . ?
C21A C20A C23A F17A -51.01(16) . . . . ?
C16A B1A C24A C25A -157.08(11) . . . . ?
C8A B1A C24A C25A 79.24(13) . . . . ?
C1A B1A C24A C25A -38.88(15) . . . . ?
C16A B1A C24A C29A 32.42(15) . . . . ?
C8A B1A C24A C29A -91.26(12) . . . . ?
C1A B1A C24A C29A 150.62(11) . . . . ?
C29A C24A C25A C26A 0.88(19) . . . . ?
B1A C24A C25A C26A -170.15(12) . . . . ?
C24A C25A C26A C27A -0.5(2) . . . . ?
C24A C25A C26A C30A 177.78(12) . . . . ?
C25A C26A C27A C28A -0.5(2) . . . . ?
C30A C26A C27A C28A -178.81(12) . . . . ?
C26A C27A C28A C29A 1.1(2) . . . . ?
C26A C27A C28A C35A 179.58(13) . . . . ?
C27A C28A C29A C24A -0.8(2) . . . . ?
C35A C28A C29A C24A -179.16(13) . . . . ?
C25A C24A C29A C28A -0.23(18) . . . . ?
B1A C24A C29A C28A 170.83(12) . . . . ?
C27A C26A C30A F21A 105.2(4) . . . . ?
C25A C26A C30A F21A -73.1(4) . . . . ?
C27A C26A C30A F20' -123.4(4) . . . . ?
C25A C26A C30A F20' 58.2(4) . . . . ?
C27A C26A C30A F21' 118.5(4) . . . . ?
C25A C26A C30A F21' -59.9(4) . . . . ?
C27A C26A C30A F20A -136.2(3) . . . . ?
C25A C26A C30A F20A 45.4(3) . . . . ?
C27A C26A C30A F19A -21.2(3) . . . . ?
C25A C26A C30A F19A 160.4(2) . . . . ?
C27A C26A C30A F19' 5.1(3) . . . . ?
C25A C26A C30A F19' -173.2(3) . . . . ?
C3A C4A C34A C5A 1.44(17) . . . . ?
C3A C4A C34A C7A -177.51(11) . . . . ?
C1A C5A C34A C4A -4.25(18) . . . . ?
C1A C5A C34A C7A 174.70(11) . . . . ?
F5A C7A C34A C4A -95.22(14) . . . . ?
F4A C7A C34A C4A 25.89(17) . . . . ?
F6A C7A C34A C4A 145.14(13) . . . . ?
F5A C7A C34A C5A 85.82(15) . . . . ?
F4A C7A C34A C5A -153.06(12) . . . . ?
F6A C7A C34A C5A -33.82(17) . . . . ?
C29A C28A C35A F22A -11.4(2) . . . . ?
C27A C28A C35A F22A 170.14(13) . . . . ?
C29A C28A C35A F24A 109.30(15) . . . . ?
C27A C28A C35A F24A -69.13(17) . . . . ?
C29A C28A C35A F23A -132.42(15) . . . . ?
C27A C28A C35A F23A 49.16(18) . . . . ?
C10 C9 N1 N2 38.91(13) . . . . ?
C10 C9 N1 P1 -87.89(12) . . . . ?
C9 N1 N2 C11 -46.65(12) . . . . ?
P1 N1 N2 C11 82.71(11) . . . . ?
C9 N1 N2 P2 -175.02(9) . . . . ?
P1 N1 N2 P2 -45.66(10) . . . . ?
C10 C11 N2 N1 34.73(13) . . . . ?
C10 C11 N2 P2 155.61(9) . . . . ?
N2 N1 P1 C13 -105.97(10) . . . . ?
C9 N1 P1 C13 14.19(12) . . . . ?
N2 N1 P1 C14 145.28(9) . . . . ?
C9 N1 P1 C14 -94.55(10) . . . . ?
N2 N1 P1 Rh1 22.33(9) . . . . ?
C9 N1 P1 Rh1 142.49(9) . . . . ?
C15 C14 P1 N1 -75.04(14) . . . . ?
C17 C14 P1 N1 44.01(16) . . . . ?
C22 C14 P1 N1 165.84(12) . . . . ?
C15 C14 P1 C13 172.27(13) . . . . ?
C17 C14 P1 C13 -68.68(17) . . . . ?
C22 C14 P1 C13 53.15(14) . . . . ?
C15 C14 P1 Rh1 42.06(16) . . . . ?
C17 C14 P1 Rh1 161.11(13) . . . . ?
C22 C14 P1 Rh1 -77.06(13) . . . . ?
N1 N2 P2 C16 -74.33(10) . . . . ?
C11 N2 P2 C16 166.22(11) . . . . ?
N1 N2 P2 C18 178.74(8) . . . . ?
C11 N2 P2 C18 59.29(11) . . . . ?
N1 N2 P2 Rh1 47.50(8) . . . . ?
C11 N2 P2 Rh1 -71.95(10) . . . . ?
C20 C18 P2 N2 41.89(11) . . . . ?
C19 C18 P2 N2 -80.52(10) . . . . ?
C21 C18 P2 N2 159.30(9) . . . . ?
C20 C18 P2 C16 -62.60(11) . . . . ?
C19 C18 P2 C16 174.99(10) . . . . ?
C21 C18 P2 C16 54.81(11) . . . . ?
C20 C18 P2 Rh1 162.81(8) . . . . ?
C19 C18 P2 Rh1 40.39(11) . . . . ?
C21 C18 P2 Rh1 -79.79(9) . . . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.050
_shelxl_version_number           2014-3
